Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 1 > 108.1378 > C7H8O > 2.1 $$$$ Marvin 02220813252D 14 16 0 0 0 0 999 V2000 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 M END > 2 > 178.2292 > C14H10 > 4.54 $$$$ Marvin 02220813252D 10 11 0 0 0 0 999 V2000 1.4916 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1336 0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3157 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3157 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1336 -0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 M END > 3 > 128.1705 > C10H8 > 3.2 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 M END > 4 > 78.1118 > C6H6 > 2.13 $$$$ Marvin 02220813252D 18 21 0 0 0 0 999 V2000 2.6594 0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 -0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3419 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3419 -1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 M END > 5 > 228.2879 > C18H12 > 5.61 $$$$ Marvin 02220813252D 9 10 0 0 0 0 999 V2000 0.9455 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 6 > 118.1326 > C8H6O > 2.67 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 7 > 108.1378 > C7H8O > 1.1 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 8 > 122.1644 > C8H10O > 1.35 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 9 > 184.2338 > C13H12O > 3.79 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 10 > 154.2078 > C12H10 > 4.09 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 11 > 58.1222 > C4H10 > 2.89 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 12 > 74.1216 > C4H10O > 0.88 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 13 > 134.2182 > C10H14 > 4.26 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 2.1434 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 14 > 102.1748 > C6H14O > 2.03 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 15 > 134.1751 > C9H10O > 1.95 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 M END > 16 > 84.1595 > C6H12 > 3.44 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 M END > 17 > 100.1589 > C6H12O > 1.23 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 M END > 18 > 82.1436 > C6H10 > 2.86 $$$$ Marvin 02220813252D 5 5 0 0 0 0 999 V2000 -0.2169 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 M END > 19 > 70.1329 > C5H10 > 3.0 $$$$ Marvin 02220813252D 3 3 0 0 0 0 999 V2000 -0.4763 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 M END > 20 > 42.0797 > C3H6 > 1.72 $$$$ Marvin 02220813252D 9 10 0 0 0 0 999 V2000 -1.1851 -1.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 -1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 -0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7669 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7669 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 21 > 118.1757 > C9H10 > 3.27 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -2.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 22 > 150.2176 > C10H14O > 2.35 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 23 > 74.1216 > C4H10O > 0.89 $$$$ Marvin 02220813252D 3 2 0 0 0 0 999 V2000 0.7145 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > 24 > 46.0684 > C2H6O > 0.1 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 -0.0000 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 25 > 178.2292 > C14H10 > 4.78 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 26 > 182.261 > C14H14 > 4.8 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -0.6595 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -2.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 27 > 168.2344 > C13H12 > 4.14 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 -1.2758 -0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 28 > 184.2338 > C13H12O > 2.67 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 2.1434 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 29 > 102.1748 > C6H14O > 2.03 $$$$ Marvin 02220813252D 2 1 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > 30 > 30.069 > C2H6 > 1.81 $$$$ Marvin 02220813252D 3 2 0 0 0 0 999 V2000 0.7145 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > 31 > 46.0684 > C2H6O > -0.31 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 32 > 122.1644 > C8H10O > 2.51 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 33 > 106.165 > C8H10 > 3.15 $$$$ Marvin 02220813252D 2 1 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 M END > 34 > 28.0532 > C2H4 > 1.13 $$$$ Marvin 02220813252D 3 3 0 0 0 0 999 V2000 -0.4763 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 M END > 35 > 44.0526 > C2H4O > -0.3 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 M END > 36 > 72.1057 > C4H8O > 1.04 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 37 > 102.1332 > C8H6 > 2.53 $$$$ Marvin 02220813252D 13 15 0 0 0 0 999 V2000 0.3132 0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 -1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -1.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -0.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 0.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 8 13 1 0 0 0 0 M END > 38 > 166.2185 > C13H10 > 4.18 $$$$ Marvin 02220813252D 5 5 0 0 0 0 999 V2000 -0.2169 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 M END > 39 > 68.074 > C4H4O > 1.34 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 40 > 136.191 > C9H12O > 1.85 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 41 > 162.2713 > C12H18 > 4.31 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 42 > 86.1754 > C6H14 > 4.11 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 2.1434 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 43 > 102.1748 > C6H14O > 2.03 $$$$ Marvin 02220813252D 9 10 0 0 0 0 999 V2000 1.4304 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 44 > 118.1757 > C9H10 > 3.33 $$$$ Marvin 02220813252D 9 10 0 0 0 0 999 V2000 0.9455 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 45 > 116.1598 > C9H8 > 2.92 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > 46 > 58.1222 > C4H10 > 2.76 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 -0.2858 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 47 > 74.1216 > C4H10O > 0.65 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M END > 48 > 56.1063 > C4H8 > 2.34 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 -0.7536 -0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 49 > 88.1482 > C5H12O > 1.42 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 50 > 120.1916 > C9H12 > 3.66 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.4763 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 51 > 124.1372 > C7H8O2 > 1.96 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 52 > 106.165 > C8H10 > 3.2 $$$$ Marvin 02220813252D 2 1 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > 53 > 32.0419 > CH4O > -0.66 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.7939 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 54 > 122.1644 > C8H10O > 2.4 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.3175 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 55 > 122.1644 > C8H10O > 1.6 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -0.9893 -2.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 -0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 56 > 170.2072 > C12H10O > 3.23 $$$$ Marvin 02220813252D 10 11 0 0 0 0 999 V2000 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 M END > 57 > 128.1705 > C10H8 > 3.35 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 0.5834 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > 58 > 72.1488 > C5H12 > 3.11 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.6951 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 59 > 150.2176 > C10H14O > 3.31 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.7794 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 60 > 150.2176 > C10H14O > 3.27 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7939 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 61 > 124.1372 > C7H8O2 > 1.95 $$$$ Marvin 02220813252D 8 7 0 0 0 0 999 V2000 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > 62 > 114.2285 > C8H18 > 5.18 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 2.8579 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 63 > 130.2279 > C8H18O > 3.15 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7939 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 64 > 122.1644 > C8H10O > 2.47 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.3969 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 65 > 122.1644 > C8H10O > 1.58 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -0.9893 -0.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 66 > 170.2072 > C12H10O > 3.09 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 67 > 106.165 > C8H10 > 3.13 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.8250 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 68 > 150.2176 > C10H14O > 2.94 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 69 > 106.165 > C8H10 > 3.18 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.6351 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 70 > 124.1372 > C7H8O2 > 1.94 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 71 > 134.2182 > C10H14 > 4.1 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 72 > 72.1488 > C5H12 > 3.62 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 73 > 88.1482 > C5H12O > 1.4 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.6351 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 74 > 122.1644 > C8H10O > 2.26 $$$$ Marvin 02220813252D 14 16 0 0 0 0 999 V2000 -1.8882 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 M END > 75 > 178.2292 > C14H10 > 4.57 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 76 > 94.1112 > C6H6O > 1.46 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 -2.0196 -1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 -0.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 -0.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 -1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 -0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 1.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 1.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 77 > 148.2017 > C10H12O > 1.95 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -1.3337 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > 78 > 198.2604 > C14H14O > 3.06 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 79 > 136.191 > C9H12O > 3.18 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -0.5239 -2.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 0.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 2.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > 80 > 198.2604 > C14H14O > 3.13 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.0794 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 81 > 122.1644 > C8H10O > 1.59 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -0.0000 -2.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 82 > 170.2072 > C12H10O > 3.2 $$$$ Marvin 02220813252D 3 2 0 0 0 0 999 V2000 0.7145 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > 83 > 44.0956 > C3H8 > 2.36 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 84 > 120.1916 > C9H12 > 3.68 $$$$ Marvin 02220813252D 3 2 0 0 0 0 999 V2000 0.7145 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 M END > 85 > 42.0797 > C3H6 > 1.77 $$$$ Marvin 02220813252D 3 2 0 0 0 0 999 V2000 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 M END > 86 > 40.0639 > C3H4 > 0.94 $$$$ Marvin 02220813252D 16 19 0 0 0 0 999 V2000 1.7862 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 13 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 10 16 1 0 0 0 0 M END > 87 > 202.2506 > C16H10 > 5.18 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.1432 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > 88 > 74.1216 > C4H10O > 0.61 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 -0.3572 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 89 > 180.2451 > C14H12 > 4.81 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 90 > 104.1491 > C8H8 > 3.16 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 0.5834 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > 91 > 74.1216 > C4H10O > 0.37 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.8250 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 92 > 134.2182 > C10H14 > 4.11 $$$$ Marvin 02220813252D 5 5 0 0 0 0 999 V2000 -0.2169 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 M END > 93 > 72.1057 > C4H8O > 0.41 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.5846 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 M END > 94 > 150.2176 > C10H14O > 3.3 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 95 > 92.1384 > C7H8 > 2.69 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 -0.9186 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > 96 > 98.143 > C6H10O > 1.02 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 -1.1604 -0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 0.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 0.6794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 0.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 -0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 0.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 M END > 97 > 96.1271 > C6H8O > 0.58 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -0.1649 -1.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -1.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 98 > 172.18 > C11H8O2 > 3.1 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.1432 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > 99 > 72.1057 > C4H8O > 0.29 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -1.3694 -1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -0.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 -0.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 M END > 100 > 164.2011 > C10H12O2 > 2.42 $$$$ Marvin 02220813252D 8 7 0 0 0 0 999 V2000 2.3422 0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 -0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 -0.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 0.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > 101 > 114.1855 > C7H14O > 1.98 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 1.9393 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > 102 > 100.1589 > C6H12O > 1.38 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -1.1541 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 -1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -2.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 103 > 178.2277 > C11H14O2 > 2.78 $$$$ Marvin 02220813252D 10 9 0 0 0 0 999 V2000 3.0856 0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 -0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 -0.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1868 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9327 0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 -0.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 0.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 104 > 142.2386 > C9H18O > 3.18 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 2.6991 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 -0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > 105 > 128.212 > C8H16O > 2.76 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.5851 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 0.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > 106 > 86.1323 > C5H10O > 0.91 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.2598 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 107 > 150.1745 > C9H10O2 > 1.84 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -1.2117 0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1518 0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8344 -0.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4093 -0.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -0.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 -0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 M END > 108 > 112.1696 > C7H12O > 1.5 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.4168 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 1.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 2.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 M END > 109 > 164.2011 > C10H12O2 > 2.56 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.6076 -1.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 2.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 110 > 164.2011 > C10H12O2 > 2.42 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.4839 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 111 > 178.2277 > C11H14O2 > 2.77 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.6076 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 2.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 112 > 162.2283 > C11H14O > 2.42 $$$$ Marvin 02220813252D 14 16 0 0 0 0 999 V2000 0.5276 1.6237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 -0.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 -0.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 -0.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 -0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 0.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 -0.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 -1.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 -1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 113 > 180.202 > C13H8O > 3.58 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.8931 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -2.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 2.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 114 > 164.2011 > C10H12O2 > 2.3 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M END > 115 > 60.052 > C2H4O2 > -0.17 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 116 > 136.1479 > C8H8O2 > 1.49 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M END > 117 > 58.0791 > C3H6O > -0.24 $$$$ Marvin 02220813252D 3 2 0 0 0 0 999 V2000 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 M END > 118 > 41.0519 > C2H3N > -0.34 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 119 > 120.1485 > C8H8O > 1.58 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.2598 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 120 > 150.1745 > C9H10O2 > 1.96 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.6430 -2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 121 > 132.1592 > C9H8O > 1.88 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 -0.8931 -1.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -2.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -2.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -2.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 M END > 122 > 208.2552 > C15H12O > 3.08 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 123 > 106.1219 > C7H6O > 1.48 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 124 > 122.1213 > C7H6O2 > 1.81 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.6430 -2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -1.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 125 > 136.1479 > C8H8O2 > 2.12 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 -1.2758 -0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 126 > 182.2179 > C13H10O > 3.18 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 -0.8931 -1.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -2.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -2.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -2.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 M END > 127 > 212.2439 > C14H12O2 > 3.97 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.0717 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 128 > 164.2011 > C10H12O2 > 2.32 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 M END > 129 > 72.1057 > C4H8O > 0.88 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.5851 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -0.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 0.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > 130 > 88.1051 > C4H8O2 > 0.79 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 131 > 132.1592 > C9H8O > 1.9 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.6488 -2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 -2.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 -1.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -1.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 2.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 132 > 176.2118 > C11H12O2 > 2.99 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.0717 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 133 > 162.1852 > C10H10O2 > 2.62 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.2598 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 134 > 148.1586 > C9H8O2 > 2.08 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.5851 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -0.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 0.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > 135 > 86.0892 > C4H6O2 > 0.72 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 M END > 136 > 98.143 > C6H10O > 0.81 $$$$ Marvin 02220813252D 12 11 0 0 0 0 999 V2000 3.8203 0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 -0.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 0.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 -0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 -0.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 0.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 -0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 0.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 -0.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3098 0.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > 137 > 172.2646 > C10H20O2 > 4.09 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 -1.0717 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 M END > 138 > 212.2439 > C14H12O2 > 3.05 $$$$ Marvin 02220813252D 14 13 0 0 0 0 999 V2000 4.5496 0.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8145 -0.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3876 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 -0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8934 -0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3203 0.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3636 -0.7971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0122 0.4761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 139 > 200.3178 > C12H24O2 > 4.2 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.5851 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 0.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 0.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > 140 > 88.1051 > C4H8O2 > 0.73 $$$$ Marvin 02220813252D 3 2 0 0 0 0 999 V2000 0.7145 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > 141 > 45.0837 > C2H7N > -0.13 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.2341 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 142 > 150.1745 > C9H10O2 > 2.64 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 1.8709 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4677 0.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4677 -0.8101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 143 > 102.1317 > C5H10O2 > 1.21 $$$$ Marvin 02220813252D 3 2 0 0 0 0 999 V2000 0.7145 0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 M END > 144 > 46.0254 > CH2O2 > -0.54 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 2.1434 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > 145 > 100.1589 > C6H12O > 1.78 $$$$ Marvin 02220813252D 8 7 0 0 0 0 999 V2000 2.3422 0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 -0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 -0.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 0.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > 146 > 116.1583 > C6H12O2 > 1.88 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.1432 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > 147 > 74.0785 > C3H6O2 > 0.18 $$$$ Marvin 02220813252D 2 1 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > 148 > 31.0571 > CH5N > -0.57 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.2598 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 149 > 146.1858 > C10H10O > 2.07 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5001 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 1.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 150 > 136.1479 > C8H8O2 > 2.37 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 151 > 150.1745 > C9H10O2 > 2.09 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.3969 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 152 > 120.1485 > C8H8O > 2.26 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -1.2990 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 153 > 150.1745 > C9H10O2 > 2.11 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.9526 -2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 2.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 154 > 164.2011 > C10H12O2 > 2.42 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 155 > 120.1485 > C8H8O > 1.78 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 156 > 136.1479 > C8H8O2 > 1.41 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 157 > 150.1745 > C9H10O2 > 1.83 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 1.0003 0.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 0.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -2.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > 158 > 198.2173 > C13H10O2 > 3.59 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 159 > 122.1213 > C7H6O2 > 1.26 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.1429 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 2.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 M END > 160 > 134.1751 > C9H10O > 2.28 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.2598 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 161 > 150.1745 > C9H10O2 > 1.86 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 M END > 162 > 58.0791 > C3H6O > 0.59 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.1432 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > 163 > 74.0785 > C3H6O2 > 0.33 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.6430 -2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 164 > 134.1751 > C9H10O > 2.19 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 M END > 165 > 88.1051 > C4H8O2 > 0.83 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 166 > 136.1479 > C8H8O2 > 2.27 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.1691 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 167 > 150.1745 > C9H10O2 > 2.11 $$$$ Marvin 02220813252D 10 9 0 0 0 0 999 V2000 1.4289 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 168 > 144.2114 > C8H16O2 > 2.75 $$$$ Marvin 02220813252D 10 9 0 0 0 0 999 V2000 -1.4025 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 -0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 0.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 0.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 1.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 -0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 169 > 143.2697 > C9H21N > 2.79 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > 170 > 59.1103 > C3H9N > 0.27 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 -1.0607 0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 -0.1021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 -0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 171 > 101.19 > C6H15N > 1.44 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 0.5834 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 0.5834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > 172 > 73.1368 > C4H11N > 0.4 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.1432 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > 173 > 73.1368 > C4H11N > 0.74 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 174 > 107.1531 > C7H9N > 1.39 $$$$ Marvin 02220813252D 8 7 0 0 0 0 999 V2000 2.2327 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 -0.3609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > 175 > 115.2166 > C7H17N > 1.91 $$$$ Marvin 02220813252D 10 9 0 0 0 0 999 V2000 1.9800 -0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 -0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 0.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 0.8574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 1.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 176 > 143.2267 > C8H17NO > 1.48 $$$$ Marvin 02220813252D 8 7 0 0 0 0 999 V2000 2.3422 0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 -0.1229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 -0.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 0.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > 177 > 115.2166 > C7H17N > 2.07 $$$$ Marvin 02220813252D 8 7 0 0 0 0 999 V2000 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > 178 > 115.2166 > C7H17N > 2.12 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 179 > 59.1103 > C3H9N > 0.48 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 2.1434 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > 180 > 99.1741 > C6H13N > 1.33 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 -0.9281 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3094 0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 0.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 M END > 181 > 55.0785 > C3H5N > 0.16 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.6351 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 182 > 121.1796 > C8H11N > 2.15 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.1429 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 2.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 M END > 183 > 135.1632 > C8H9NO > 1.61 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 1.1908 -1.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 184 > 117.1479 > C8H7N > 1.56 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 185 > 135.1632 > C8H9NO > 0.45 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 186 > 107.1531 > C7H9N > 1.29 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 187 > 135.2062 > C9H13N > 2.45 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7939 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 188 > 121.1796 > C8H11N > 2.16 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 1.0003 0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -2.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > 189 > 197.2756 > C14H15N > 4.22 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7859 -1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -0.7838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -2.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 190 > 135.1632 > C8H9NO > 1.09 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 191 > 107.1531 > C7H9N > 1.82 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.1432 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > 192 > 73.0938 > C3H7NO > -1.05 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 193 > 121.1796 > C8H11N > 2.16 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 194 > 183.249 > C13H13N > 3.13 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.5716 -1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 195 > 135.2062 > C9H13N > 2.8 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.5716 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 196 > 135.2062 > C9H13N > 2.85 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 197 > 135.2062 > C9H13N > 2.61 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 198 > 121.1796 > C8H11N > 2.31 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 -0.2062 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 0.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > 199 > 87.1204 > C4H9NO > -0.77 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.7145 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 200 > 149.2328 > C10H15N > 3.31 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.1786 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 201 > 107.1531 > C7H9N > 1.42 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.6430 -1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.7837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 0.7837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 -0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 M END > 202 > 135.1632 > C8H9NO > 1.18 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 203 > 59.1103 > C3H9N > 0.15 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 204 > 121.1796 > C8H11N > 1.52 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > 205 > 59.1103 > C3H9N > -0.03 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 -0.2858 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 206 > 73.1368 > C4H11N > 0.88 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 2.1434 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 207 > 101.19 > C6H15N > 2.06 $$$$ Marvin 02220813252D 8 7 0 0 0 0 999 V2000 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > 208 > 115.2166 > C7H17N > 2.57 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.6076 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.8906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 2.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 209 > 163.2594 > C11H17N > 2.73 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 210 > 135.2062 > C9H13N > 1.83 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -2.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 211 > 149.2328 > C10H15N > 2.4 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 212 > 121.1366 > C7H7NO > 1.15 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.1432 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > 213 > 73.1368 > C4H11N > 0.7 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 -1.2375 0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > 214 > 129.2432 > C8H19N > 2.68 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 M END > 215 > 85.1475 > C5H11N > 0.81 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 2.1434 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 216 > 101.19 > C6H15N > 1.73 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 -1.2758 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -0.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 217 > 183.249 > C13H13N > 3.16 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -0.6595 -0.3808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -2.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 218 > 169.2224 > C12H11N > 3.5 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 219 > 73.1368 > C4H11N > 0.57 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 2.8579 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 220 > 129.2432 > C8H19N > 2.68 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 2.1434 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > 221 > 97.1582 > C6H11N > 1.11 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 M END > 222 > 99.1741 > C6H13N > 1.49 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5001 -2.6813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 223 > 129.1586 > C9H7N > 1.96 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.2598 -2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 224 > 147.1739 > C9H9NO > 1.41 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 225 > 87.1634 > C5H13N > 1.33 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 1.9393 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > 226 > 101.19 > C6H15N > 1.7 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 227 > 73.1368 > C4H11N > 0.81 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.5851 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -0.7651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 0.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > 228 > 87.1204 > C4H9NO > -0.21 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 229 > 121.1796 > C8H11N > 1.41 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 230 > 107.1531 > C7H9N > 1.09 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.9594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 231 > 103.1213 > C7H5N > 1.56 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 232 > 121.1366 > C7H7NO > 0.64 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.3175 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 233 > 120.1916 > C9H12 > 3.55 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 234 > 134.2182 > C10H14 > 4.0 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.1588 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 235 > 120.1916 > C9H12 > 3.65 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.9053 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 M END > 236 > 156.2237 > C12H12 > 4.31 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 237 > 120.1916 > C9H12 > 3.42 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 M END > 238 > 54.0904 > C4H6 > 1.99 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 M END > 239 > 80.1277 > C6H8 > 2.47 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.9053 0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 12 1 0 0 0 0 M END > 240 > 156.2237 > C12H12 > 4.42 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 0.6595 -1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 241 > 170.2503 > C13H14 > 4.9 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 M END > 242 > 80.1277 > C6H8 > 2.3 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 0.5954 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 243 > 156.2237 > C12H12 > 4.37 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 244 > 156.2237 > C12H12 > 4.38 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 M END > 245 > 82.1436 > C6H10 > 2.45 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 2.0243 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 M END > 246 > 156.2237 > C12H12 > 4.44 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 0.7145 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 247 > 156.2237 > C12H12 > 4.26 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 M END > 248 > 56.1063 > C4H8 > 2.4 $$$$ Marvin 02220813252D 13 12 0 0 0 0 999 V2000 4.2868 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 249 > 186.3342 > C12H26O > 5.13 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7939 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 250 > 120.1916 > C9H12 > 3.53 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.2503 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 251 > 156.2237 > C12H12 > 4.39 $$$$ Marvin 02220813252D 11 13 0 0 0 0 999 V2000 -0.0015 -1.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 -0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 -0.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0116 0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 0.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2365 0.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1708 0.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 -0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 2 11 1 0 0 0 0 M END > 252 > 152.2334 > C10H16O > 2.14 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -2.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 253 > 150.2176 > C10H14O > 2.7 $$$$ Marvin 02220813252D 14 16 0 0 0 0 999 V2000 1.1012 1.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3867 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3979 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 0.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7033 0.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 -0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 -1.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3979 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3867 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 -0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 M END > 254 > 180.2451 > C14H12 > 4.97 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 0.6495 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 255 > 142.1971 > C11H10 > 3.87 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 0.6495 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 256 > 144.1699 > C10H8O > 2.98 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 -1.4644 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 M END > 257 > 68.117 > C5H8 > 1.98 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 258 > 118.1757 > C9H10 > 3.35 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 259 > 60.095 > C3H8O > 0.34 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.1908 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 M END > 260 > 86.1754 > C6H14 > 3.82 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 -0.9526 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 261 > 88.1482 > C5H12O > 1.36 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -2.3083 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 -0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 4 13 1 0 0 0 0 M END > 262 > 170.2503 > C13H14 > 4.73 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 -0.2062 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > 263 > 86.1754 > C6H14 > 3.85 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 264 > 156.2237 > C12H12 > 4.4 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.1588 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 265 > 122.1644 > C8H10O > 2.3 $$$$ Marvin 02220813252D 5 5 0 0 0 0 999 V2000 -0.2169 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 M END > 266 > 70.0898 > C4H6O > 0.46 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.1588 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 267 > 122.1644 > C8H10O > 2.33 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 M END > 268 > 156.2237 > C12H12 > 4.31 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.3175 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 269 > 122.1644 > C8H10O > 2.36 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 M END > 270 > 56.1063 > C4H8 > 2.31 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.2375 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 3 4 1 0 0 0 0 M END > 271 > 54.0904 > C4H6 > 1.46 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 M END > 272 > 156.2237 > C12H12 > 4.38 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.1908 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 M END > 273 > 88.1482 > C5H12O > 0.89 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 274 > 142.1971 > C11H10 > 3.86 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 275 > 144.1699 > C10H8O > 2.84 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 276 > 122.1644 > C8H10O > 1.36 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 277 > 136.191 > C9H12O > 2.93 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5716 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 278 > 136.191 > C9H12O > 2.88 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > 279 > 60.095 > C3H8O > 0.05 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 -0.8839 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > 280 > 102.1748 > C6H14O > 1.48 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.1588 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 281 > 122.1644 > C8H10O > 2.23 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 282 > 122.1644 > C8H10O > 2.35 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 -0.2062 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > 283 > 88.1482 > C5H12O > 1.28 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 284 > 88.1482 > C5H12O > 1.21 $$$$ Marvin 02220813252D 14 16 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 M END > 285 > 180.2451 > C14H12 > 4.25 $$$$ Marvin 02220813252D 12 14 0 0 0 0 999 V2000 1.3433 0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 0.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6492 1.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 -0.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 -0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 -1.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2592 -1.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 -1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 286 > 154.2078 > C12H10 > 3.92 $$$$ Marvin 02220813252D 12 14 0 0 0 0 999 V2000 -1.3514 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 -0.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 -0.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 -1.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3475 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 1.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5008 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 -1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 5 12 2 0 0 0 0 1 12 1 0 0 0 0 M END > 287 > 152.1919 > C12H8 > 4.03 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 M END > 288 > 58.0791 > C3H6O > 0.17 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 289 > 118.1757 > C9H10 > 3.23 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 290 > 134.1751 > C9H10O > 2.94 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 291 > 93.1265 > C6H7N > 0.9 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 292 > 87.1634 > C5H13N > 1.45 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 293 > 135.2062 > C9H13N > 1.76 $$$$ Marvin 02220813252D 10 9 0 0 0 0 999 V2000 -1.3200 0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 -0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 -0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 -0.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 -1.5718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -0.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 294 > 141.2108 > C8H15NO > 1.14 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 M END > 295 > 57.0944 > C3H7N > 0.03 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 296 > 135.1632 > C8H9NO > 1.16 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 297 > 143.1852 > C10H9N > 2.28 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 2.3136 0.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 -0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 0.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 -0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 -0.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 0.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4619 0.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 -0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -0.6165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 298 > 129.2432 > C8H19N > 2.82 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 2.3136 0.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 -0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 0.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 -0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 -0.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 0.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4619 0.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 -0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -0.6165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 299 > 129.2432 > C8H19N > 2.68 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7939 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 300 > 121.1796 > C8H11N > 1.74 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 0.9893 -0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 301 > 169.2224 > C12H11N > 3.34 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 0.6495 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 302 > 143.1852 > C10H9N > 2.25 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 0.5834 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -0.5834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 0.5834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 0.5834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > 303 > 133.404 > C2H3Cl3 > 2.49 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > 304 > 98.959 > C2H4Cl2 > 1.79 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > 305 > 66.05 > C2H4F2 > 0.75 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 -0.4125 0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M END > 306 > 64.0341 > C2H2F2 > 1.24 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 307 > 98.959 > C2H4Cl2 > 1.48 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 308 > 112.986 > C3H6Cl2 > 2.0 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.5846 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 M END > 309 > 151.1626 > C8H9NO2 > 2.95 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 310 > 137.018 > C4H9Br > 2.75 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 311 > 122.992 > C3H7Br > 2.1 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 312 > 92.567 > C4H9Cl > 2.55 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -0.1649 -1.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -1.2058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -1.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 313 > 173.1681 > C10H7NO2 > 3.19 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > 314 > 78.541 > C3H7Cl > 1.9 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 1.1786 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 M END > 315 > 103.1198 > C4H9NO2 > 1.01 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -1.0717 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.3437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 316 > 163.1733 > C9H9NO2 > 2.63 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.0659 -0.6674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 317 > 160.236 > C10H8S > 3.74 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.2382 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 318 > 163.1733 > C9H9NO2 > 2.66 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 -0.2062 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 0.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > 319 > 89.0932 > C3H7NO2 > -2.83 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 M END > 320 > 120.976 > C3H5Br > 1.79 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 321 > 137.136 > C7H7NO2 > 1.75 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 1.0003 0.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 0.1925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -2.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > 322 > 197.2325 > C13H11NO > 2.7 $$$$ Marvin 02220813252D 9 10 0 0 0 0 999 V2000 0.9455 -0.6674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 323 > 134.198 > C8H6S > 3.12 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 324 > 163.1733 > C9H9NO2 > 2.52 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.2598 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 325 > 151.1626 > C8H9NO2 > 2.08 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.2598 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 326 > 149.1467 > C8H7NO2 > 2.24 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 327 > 90.187 > C4H10S > 2.28 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.9526 -2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.3437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 2.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 328 > 163.2163 > C10H13NO > 2.05 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 0.5834 -0.5834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -0.5834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 0.5834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 0.5834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > 329 > 153.823 > CCl4 > 2.83 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 -0.4125 0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > 330 > 119.378 > CHCl3 > 1.97 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 331 > 78.541 > C3H7Cl > 2.04 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 0.6724 0.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 0.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 2.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 3.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 2.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -2.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -2.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -3.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 -2.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 -2.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 M END > 332 > 223.2698 > C15H13NO > 3.61 $$$$ Marvin 02220813252D 3 2 0 0 0 0 999 V2000 0.7145 0.1375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > 333 > 84.933 > CH2Cl2 > 1.25 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 334 > 90.187 > C4H10S > 1.95 $$$$ Marvin 02220813252D 3 2 0 0 0 0 999 V2000 0.7145 0.1375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > 335 > 52.0234 > CH2F2 > 0.2 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -0.6595 -0.3808 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -2.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 336 > 186.273 > C12H10S > 4.45 $$$$ Marvin 02220813252D 3 2 0 0 0 0 999 V2000 0.7145 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > 337 > 108.965 > C2H5Br > 1.61 $$$$ Marvin 02220813252D 3 2 0 0 0 0 999 V2000 0.7145 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > 338 > 64.514 > C2H5Cl > 1.43 $$$$ Marvin 02220813252D 3 2 0 0 0 0 999 V2000 0.7145 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > 339 > 155.9656 > C2H5I > 2.0 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.2598 -2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 340 > 149.1897 > C9H11NO > 1.03 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.1432 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > 341 > 75.0666 > C2H5NO2 > -3.0 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.6488 -0.8477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 -0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6897 0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 -0.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 -0.7799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4058 0.5268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 1.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -0.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 342 > 155.1546 > C6H9N3O2 > -3.56 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.3572 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 343 > 163.2163 > C10H13NO > 2.02 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 1.9053 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > 344 > 131.1729 > C6H13NO2 > -1.69 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 0.5042 1.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 0.6351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -0.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -1.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 -0.7939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > 345 > 131.1729 > C6H13NO2 > -1.57 $$$$ Marvin 02220813252D 10 9 0 0 0 0 999 V2000 2.7917 -0.1147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 -0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3722 0.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 -0.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -0.9343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4668 0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 1.1965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 0.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 346 > 146.1876 > C6H14N2O2 > -3.05 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 2.3816 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.2292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > 347 > 149.211 > C5H11NO2S > -1.87 $$$$ Marvin 02220813252D 2 1 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > 348 > 94.939 > CH3Br > 1.19 $$$$ Marvin 02220813252D 2 1 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > 349 > 50.488 > CH3Cl > 0.91 $$$$ Marvin 02220813252D 2 1 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > 350 > 34.0329 > CH3F > 0.51 $$$$ Marvin 02220813252D 2 1 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > 351 > 141.939 > CH3I > 1.51 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 352 > 124.203 > C7H8S > 2.74 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5001 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.7013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 1.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 M END > 353 > 137.136 > C7H7NO2 > 2.45 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.2341 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 354 > 149.1897 > C9H11NO > 0.62 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 355 > 123.1094 > C6H5NO2 > 1.85 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 1.9393 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 M END > 356 > 103.1198 > C4H9NO2 > 1.47 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.1432 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 M END > 357 > 75.0666 > C2H5NO2 > 0.18 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 M END > 358 > 61.04 > CH3NO2 > 0.08 $$$$ Marvin 02220813252D 8 7 0 0 0 0 999 V2000 2.3422 0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 -0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 0.0410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 -0.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 0.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 M END > 359 > 117.1463 > C5H11NO2 > 2.01 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.5851 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 0.0450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -0.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 0.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 M END > 360 > 89.0932 > C3H7NO2 > 0.65 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.9093 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 361 > 149.1897 > C9H11NO > 1.07 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.5001 -1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -0.3712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 0.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 M END > 362 > 137.136 > C7H7NO2 > 2.3 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 2.3816 0.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > 363 > 132.161 > C5H12N2O2 > -4.41 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.0717 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > 364 > 165.1891 > C9H11NO2 > -1.43 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 365 > 138.23 > C8H10S > 3.2 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > 366 > 163.2163 > C10H13NO > 2.14 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.6495 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 367 > 151.2056 > C9H13NO > 1.42 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 M END > 368 > 137.136 > C7H7NO2 > 2.37 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 369 > 149.1897 > C9H11NO > 1.61 $$$$ Marvin 02220813252D 5 5 0 0 0 0 999 V2000 -0.2169 -0.6674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 M END > 370 > 84.14 > C4H4S > 1.81 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 371 > 110.177 > C6H6S > 2.52 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.1432 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > 372 > 131.388 > C2HCl3 > 2.29 $$$$ Marvin 02220813252D 8 7 0 0 0 0 999 V2000 0.1547 1.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5672 0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1547 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5672 -0.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0828 0.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0828 -0.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > 373 > 117.1463 > C5H11NO2 > -2.1 $$$$ Marvin 02220813252D 3 2 0 0 0 0 999 V2000 0.7145 0.1375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 M END > 374 > 106.949 > C2H3Br > 1.57 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 2.1434 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.1768 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 375 > 165.071 > C6H13Br > 3.8 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 376 > 151.045 > C5H11Br > 3.37 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 377 > 90.1392 > C5H11F > 2.33 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 378 > 270.411 > C7H9Cl5 > 4.04 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 379 > 140.61 > C8H9Cl > 2.95 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -0.9893 -0.9519 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 380 > 188.653 > C12H9Cl > 4.59 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 0.9893 -2.0942 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 -0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 381 > 188.653 > C12H9Cl > 4.71 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -0.0000 -2.6654 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 382 > 188.653 > C12H9Cl > 4.61 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 2.4989 -2.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 -1.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 -1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 -0.2093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 1.1256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 0.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 1.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 2.1081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8385 0.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8385 0.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 -0.3669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 0.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 8 14 1 0 0 0 0 M END > 383 > 191.233 > C9H13N5 > 1.25 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 2.5703 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 -1.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 -0.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 -0.0156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 1.3193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 1.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 1.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 2.3019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 1.0644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 -0.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 9 15 1 0 0 0 0 M END > 384 > 205.2596 > C10H15N5 > 1.79 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 1.8842 -2.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 -0.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 0.9624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2173 0.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 1.9449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 0.7074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 -0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 -0.5301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2173 -0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 7 13 1 0 0 0 0 M END > 385 > 177.2064 > C8H11N5 > 0.74 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.2369 -1.0307 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -1.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4119 -2.4597 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -2.1577 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 386 > 235.537 > C10H9Cl3 > 4.56 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.8250 -0.9075 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.9075 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7325 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 387 > 195.474 > C7H5Cl3 > 2.92 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.8250 -0.9075 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.9075 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7325 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 388 > 146.1098 > C7H5F3 > 2.79 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 389 > 171.034 > C7H7Br > 2.92 $$$$ Marvin 02220813252D 10 11 0 0 0 0 999 V2000 0.4982 1.4850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -0.8324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -0.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 M END > 390 > 135.1267 > C5H5N5 > -0.09 $$$$ Marvin 02220813252D 10 11 0 0 0 0 999 V2000 0.4982 1.4850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 -0.1650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -0.8324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -0.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 M END > 391 > 136.1148 > C4H4N6 > -0.96 $$$$ Marvin 02220813252D 19 21 0 0 0 0 999 V2000 -1.2603 -2.7204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 -1.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 -1.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 -0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 -0.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 -0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 -1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -1.7378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 -1.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -0.4029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 0.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 1.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 1.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6995 1.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 1.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 2.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8162 1.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 392 > 267.2413 > C10H13N5O4 > -1.23 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 393 > 185.061 > C8H9Br > 3.09 $$$$ Marvin 02220813252D 17 19 0 0 0 0 999 V2000 0.9695 -3.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 -2.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -1.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 -1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 -0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 -1.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 0.3151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 0.1576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 2.6326 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 394 > 299.124 > C10H11BrN4O2 > 0.35 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 395 > 157.008 > C6H5Br > 2.99 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 396 > 112.557 > C6H5Cl > 2.84 $$$$ Marvin 02220813252D 17 19 0 0 0 0 999 V2000 0.9695 -3.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 -2.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -1.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 -1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 -0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 -1.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 0.3151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 0.1576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 2.6326 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 397 > 254.673 > C10H11ClN4O2 > 0.23 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -1.0317 -2.8525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 -2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 -1.8963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 -0.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2668 -0.4986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 -1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 0.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 1.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 1.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 1.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 1.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2668 2.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 0.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 398 > 243.2166 > C9H13N3O5 > -2.51 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.5469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 399 > 111.102 > C4H5N3O > -1.73 $$$$ Marvin 02220813252D 18 20 0 0 0 0 999 V2000 -1.1996 -2.7456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -1.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -1.5081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -0.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 -1.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 -1.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 -1.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 -0.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5544 0.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 0.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 1.9213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5544 1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 2.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 3.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 1.0239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 11 18 1 0 0 0 0 M END > 400 > 251.2419 > C10H13N5O3 > -0.54 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 -0.9950 -2.8869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 -2.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 -1.9307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 -0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2302 -0.5330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 -1.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 1.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2302 2.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 2.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 0.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 9 16 1 0 0 0 0 M END > 401 > 227.2172 > C9H13N3O4 > -1.77 $$$$ Marvin 02220813252D 17 19 0 0 0 0 999 V2000 -1.0816 -2.6326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -0.1576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 -1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 -0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 -0.3151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 1.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 2.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 3.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 1.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 11 17 1 0 0 0 0 M END > 402 > 235.2425 > C10H13N5O2 > -0.21 $$$$ Marvin 02220813252D 19 21 0 0 0 0 999 V2000 2.5465 -0.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 -0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -0.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -1.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 -1.7305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -1.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 -0.3956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 1.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 2.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 1.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0886 1.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 2.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 0.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -2.7131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 -1.4756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 9 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 2 19 1 0 0 0 0 M END > 403 > 266.2566 > C10H14N6O3 > -0.52 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 0.0020 -2.9074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.6699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -0.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 0.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 2.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 3.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 0.8775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 9 15 1 0 0 0 0 M END > 404 > 211.2178 > C9H13N3O3 > -1.3 $$$$ Marvin 02220813252D 18 20 0 0 0 0 999 V2000 2.5253 -0.0987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 -0.0987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -1.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 -0.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -0.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 0.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 2.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0235 2.9137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 0.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 -1.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 -2.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -1.3362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 9 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 2 18 1 0 0 0 0 M END > 405 > 250.2572 > C10H14N6O2 > -0.46 $$$$ Marvin 02220813252D 17 19 0 0 0 0 999 V2000 -1.2943 -2.5115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0087 -1.2740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0087 -0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 -0.0365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5798 -0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5798 -1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 -1.5290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6897 -0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 -0.1941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 1.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 1.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 M END > 406 > 233.2266 > C10H11N5O2 > -0.35 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -0.2696 -2.8514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 -2.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 -1.6139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 -0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 -0.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 -0.3764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 -0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 -1.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 0.9335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6278 2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 2.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 1.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 M END > 407 > 209.2019 > C9H11N3O3 > -1.42 $$$$ Marvin 02220813252D 18 20 0 0 0 0 999 V2000 0.1745 -2.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 -1.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 -1.1702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 -0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 -0.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 0.2818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 0.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 1.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 0.1243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 0.1243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 1.3618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 1.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 2.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 408 > 249.226 > C10H11N5O3 > -1.21 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 -1.0125 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2981 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2981 0.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 0.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 0.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8782 -0.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 1.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 1.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 0.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4415 -1.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 409 > 224.2133 > C10H12N2O4 > -0.81 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 1.6388 -2.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -1.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 -0.9335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 -0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 -1.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 0.3764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6354 0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6354 1.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 2.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 2.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 1.6139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 0.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 410 > 210.1867 > C9H10N2O4 > -1.07 $$$$ Marvin 02220813252D 18 20 0 0 0 0 999 V2000 -2.0235 -2.9137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 -2.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 -1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 -1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 -1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 -0.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 -0.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 0.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 0.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 1.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 0.0987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5253 0.0987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 1.3362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 1.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 2.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 411 > 251.2419 > C10H13N5O3 > -1.0 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 -0.9307 -2.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 -1.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 -1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 -0.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 0.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -0.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3915 1.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 1.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 1.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 0.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 1.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 -0.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 -1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 -1.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 5 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 412 > 226.2292 > C10H14N2O4 > -0.63 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -0.3693 -3.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 -2.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -0.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 -0.8775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 0.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 0.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 2.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 2.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 1.6699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 0.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 413 > 212.2026 > C9H12N2O4 > -0.88 $$$$ Marvin 02220813252D 19 21 0 0 0 0 999 V2000 0.2976 -2.6850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -2.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 -1.0614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 -0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 -1.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 -1.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 0.3907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 0.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 0.2331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 0.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 0.2331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 1.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 1.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 2.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 414 > 267.2413 > C10H13N5O4 > -1.3 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -1.0850 -2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3706 -1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3706 -0.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -0.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 0.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 1.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 1.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 0.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 0.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 -0.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 -1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 -1.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 5 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 415 > 242.2286 > C10H14N2O5 > -1.17 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 -0.7404 -2.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 -2.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 -1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 -0.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3474 -0.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 0.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 1.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 1.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 1.6289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4254 1.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 416 > 228.202 > C9H12N2O5 > -1.5 $$$$ Marvin 02220813252D 17 19 0 0 0 0 999 V2000 0.9695 -3.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 -2.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -1.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 -1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 -0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 -1.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 0.3151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 0.1576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 2.6326 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 417 > 238.2183 > C10H11FN4O2 > 0.0 $$$$ Marvin 02220813252D 18 20 0 0 0 0 999 V2000 -1.2470 -2.5814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9615 -1.3439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9615 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -0.1064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5326 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5326 -1.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 -1.5988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -0.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 -0.2640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 0.7756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 1.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 2.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7127 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 1.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 1.1881 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 418 > 253.233 > C10H12FN5O2 > 0.08 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 -0.9950 -2.8869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 -2.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 -1.9307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 -0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2302 -0.5330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 -1.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 1.8165 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2302 2.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 2.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 0.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 9 16 1 0 0 0 0 M END > 419 > 229.2083 > C9H12FN3O3 > -0.91 $$$$ Marvin 02220813252D 19 21 0 0 0 0 999 V2000 2.5465 -0.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 -0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -0.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -1.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 -1.7305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -1.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 -0.3956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 1.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 2.5085 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 1.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0886 1.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 2.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 0.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -2.7131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 -1.4756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 9 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 2 19 1 0 0 0 0 M END > 420 > 268.2476 > C10H13FN6O2 > 0.05 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -1.0850 -2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3706 -1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3706 -0.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -0.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 0.3517 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 1.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 1.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 0.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 0.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 -0.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 -1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 -1.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 5 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 421 > 244.2196 > C10H13FN2O4 > -0.27 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 -0.7404 -2.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 -2.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 -1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 -0.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3474 -0.5739 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 0.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 1.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 1.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 1.6289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4254 1.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 422 > 230.193 > C9H11FN2O4 > -0.48 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 423 > 96.1023 > C6H5F > 2.27 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 424 > 154.637 > C9H11Cl > 3.55 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 425 > 199.088 > C9H11Br > 3.72 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 426 > 138.182 > C9H11F > 2.95 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.7520 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 -0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 0.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 M END > 427 > 151.1261 > C5H5N5O > -0.91 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.7520 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 -0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 -0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 0.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 M END > 428 > 152.1142 > C4H4N6O > -0.71 $$$$ Marvin 02220813252D 20 22 0 0 0 0 999 V2000 2.8339 -1.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0803 -1.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 -1.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 -0.6489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 -1.0614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 -2.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 0.3907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 0.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 0.2331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 0.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 0.2331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 1.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 1.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 2.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 429 > 283.2407 > C10H13N5O5 > -1.89 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 430 > 290.83 > C6H6Cl6 > 3.72 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 431 > 186.0546 > C6F6 > 2.22 $$$$ Marvin 02220813252D 10 11 0 0 0 0 999 V2000 0.4982 -1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 0.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 0.8324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 M END > 432 > 136.1115 > C5H4N4O > -1.11 $$$$ Marvin 02220813252D 17 19 0 0 0 0 999 V2000 0.9695 -3.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 -2.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -1.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 -1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 -0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 -1.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 0.3151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 0.1576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 2.6326 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 433 > 346.1244 > C10H11IN4O2 > 0.52 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.9281 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 434 > 126.583 > C7H7Cl > 3.42 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.5469 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.9281 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 435 > 235.904 > C6H4Br2 > 3.75 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.5469 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.9281 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 436 > 147.002 > C6H4Cl2 > 3.38 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.5156 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 437 > 126.583 > C7H7Cl > 3.42 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.3406 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.5156 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 438 > 235.904 > C6H4Br2 > 3.64 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.3406 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.5156 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 439 > 147.002 > C6H4Cl2 > 3.38 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 440 > 126.583 > C7H7Cl > 3.33 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 441 > 147.002 > C6H4Cl2 > 3.39 $$$$ Marvin 02220813252D 9 10 0 0 0 0 999 V2000 0.9455 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 442 > 120.1121 > C5H4N4 > -0.37 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -0.6644 -2.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 -2.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 -1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 -1.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 -0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 0.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 0.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4464 -0.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2714 -0.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 0.2719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 -0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 0.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 1.5773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 1.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 443 > 244.2014 > C9H12N2O6 > -1.72 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 -0.7939 -1.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 0.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -0.3667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 444 > 151.552 > C3H6ClN3O2 > 0.57 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 -0.8839 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > 445 > 114.0664 > C3H5F3O > 0.71 $$$$ Marvin 02220813252D 8 7 0 0 0 0 999 V2000 1.2375 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 446 > 170.921 > C2Cl2F4 > 2.82 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.2858 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 447 > 140.1399 > C6H8N2O2 > 0.0 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 -0.2858 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 448 > 75.1097 > C3H9NO > -0.96 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 1.5310 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > 449 > 104.1078 > C3H8N2O2 > -0.1 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 -0.2062 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 0.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.0717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > 450 > 90.0812 > C2H6N2O2 > -0.046 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 0.1021 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > 451 > 103.08 > C2H5N3O2 > -0.1 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.1588 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 452 > 126.1133 > C5H6N2O2 > -1.2 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 -0.8839 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > 453 > 162.402 > C2H2Cl3NO > 1.04 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.1908 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 -0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 M END > 454 > 149.404 > C2H3Cl3O > 1.35 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.1908 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 -0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 M END > 455 > 100.0398 > C2H3F3O > 0.32 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 1.5877 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 -0.8978 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 0.5311 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9682 -0.4853 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 0.9436 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 0.6417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > 456 > 150.0473 > C3H3F5O > 1.23 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -1.6447 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8197 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1172 -0.8974 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1172 0.8974 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 M END > 457 > 304.765 > C3HBr3N2 > 1.96 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.1786 -1.5469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 M END > 458 > 111.102 > C4H5N3O > -0.99 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 459 > 95.1026 > C4H5N3 > -0.07 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 460 > 95.1026 > C4H5N3 > -0.22 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 461 > 124.965 > C2H5BrO > 0.23 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 462 > 80.514 > C2H5ClO > 0.03 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 463 > 64.0589 > C2H5FO > -0.92 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 464 > 61.0831 > C2H7NO > -1.31 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.5851 0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 0.0450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -0.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 0.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 M END > 465 > 91.066 > C2H5NO3 > -0.42 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 466 > 96.0874 > C4H4N2O > -1.62 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.9281 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 467 > 128.152 > C4H4N2OS > -0.28 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 1.8709 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4677 0.2700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4677 -0.8101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 0.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 468 > 104.1078 > C3H8N2O2 > -0.76 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 -0.7536 -0.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 0.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.0450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 469 > 106.144 > C3H6O2S > 0.43 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -1.2413 0.2074 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 -0.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1863 -1.2446 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 -0.2051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 0.6199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 0.8749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 M END > 470 > 226.857 > C2HBr2N3 > 2.44 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -1.7977 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9727 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 M END > 471 > 93.0867 > C4H3N3 > 0.24 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -1.2723 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 M END > 472 > 193.9738 > C3H3IN2 > 1.7 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -1.4327 0.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 -0.2942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9387 -1.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 -0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 0.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 0.8169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 M END > 473 > 113.0748 > C3H3N3O2 > 0.59 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 474 > 96.0874 > C4H4N2O > -1.38 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.1588 -1.5583 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 475 > 190.983 > C4H3BrN2O2 > -0.35 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.1588 -1.5583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 476 > 146.532 > C4H3ClN2O2 > -0.35 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.7859 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -1.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.1238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.9388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.7013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 -0.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 477 > 141.128 > C5H7N3O2 > 0.22 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.1588 -1.5583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 478 > 130.0772 > C4H3FN2O2 > -0.95 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.7859 -1.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -1.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.9388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.7013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 -0.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 479 > 140.0969 > C5H4N2O3 > -1.03 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -1.4327 0.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 -0.2942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9387 -1.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 -0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 0.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 0.7849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 M END > 480 > 113.0748 > C3H3N3O2 > -0.16 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 -0.2062 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 0.3572 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > 481 > 152.975 > C3H5BrO2 > 0.92 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 M END > 482 > 59.0672 > C2H5NO > -0.12 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 M END > 483 > 128.0862 > C4H4N2O3 > -1.44 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 -0.2858 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 484 > 137.963 > C2H4BrNO > -0.52 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 -0.2858 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 485 > 138.948 > C2H3BrO2 > 0.41 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 -0.2858 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 486 > 93.512 > C2H4ClNO > -0.53 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 487 > 76.0944 > C3H8O2 > 0.0 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 488 > 94.199 > C2H6S2 > 1.77 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -1.2723 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 M END > 489 > 102.158 > C3H6N2S > -0.66 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 -1.4644 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 -0.3171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 0.0793 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 2 0 0 0 0 M END > 490 > 87.144 > C3H5NS > 1.47 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 -0.2858 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 491 > 77.0577 > C2H4FNO > -1.05 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 492 > 92.0938 > C3H8O3 > -1.79 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -1.4851 -0.1282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 -0.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 -0.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 -0.5407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 0.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 0.7692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 0.5392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 7 1 0 0 0 0 M END > 493 > 100.0761 > C3H4N2O2 > -1.69 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 1.1432 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > 494 > 76.0514 > C2H4O3 > -1.11 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.5851 0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -0.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 0.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > 495 > 90.0779 > C3H6O3 > -0.62 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 -0.2858 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 496 > 76.0547 > CH4N2O2 > -1.27 $$$$ Marvin 02220813252D 5 5 0 0 0 0 999 V2000 -0.2169 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 M END > 497 > 68.0773 > C3H4N2 > -0.08 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 -0.2858 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 498 > 184.9637 > C2H4INO > -0.19 $$$$ Marvin 02220813252D 5 5 0 0 0 0 999 V2000 -0.2169 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 M END > 499 > 69.062 > C3H3NO > 0.08 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 -0.2858 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 500 > 92.117 > C2H4O2S > 0.09 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 501 > 89.0932 > C3H7NO2 > -0.06 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M END > 502 > 78.133 > C2H6OS > -1.35 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.5851 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 0.3151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -0.7651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 0.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > 503 > 88.1084 > C3H8N2O > -0.74 $$$$ Marvin 02220813252D 5 4 0 0 0 0 999 V2000 -0.2858 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 M END > 504 > 74.0818 > C2H6N2O > -0.57 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 M END > 505 > 80.088 > C4H4N2 > -0.22 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 506 > 96.0874 > C4H4N2O > -1.49 $$$$ Marvin 02220813252D 5 5 0 0 0 0 999 V2000 -0.2169 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 M END > 507 > 68.0773 > C3H4N2 > 0.13 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 M END > 508 > 80.088 > C4H4N2 > -0.4 $$$$ Marvin 02220813252D 5 5 0 0 0 0 999 V2000 -0.2169 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 M END > 509 > 67.0892 > C4H5N > 0.75 $$$$ Marvin 02220813252D 5 5 0 0 0 0 999 V2000 -0.2169 -0.6674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 M END > 510 > 85.128 > C3H3NS > 0.44 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.7520 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 1.5750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 -0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 0.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 2 11 1 0 0 0 0 M END > 511 > 167.192 > C5H5N5S > -0.07 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.1588 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 512 > 126.1133 > C5H6N2O2 > -0.62 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 -0.8839 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > 513 > 113.0386 > C2H2F3NO > 0.12 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.1786 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 M END > 514 > 112.0868 > C4H4N2O2 > -1.07 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.1786 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 M END > 515 > 113.0748 > C3H3N3O2 > -1.87 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.1786 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 M END > 516 > 113.0748 > C3H3N3O2 > -0.59 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.5851 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 0.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -0.7651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 0.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > 517 > 89.0932 > C3H7NO2 > -0.15 $$$$ Marvin 02220813252D 10 9 0 0 0 0 999 V2000 -1.5047 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 0.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 0.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 0.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 0.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 -0.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 0.4098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 0.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 518 > 144.1286 > C5H8N2O3 > -0.68 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 M END > 519 > 88.1051 > C4H8O2 > -0.27 $$$$ Marvin 02220813252D 8 7 0 0 0 0 999 V2000 2.2327 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 -0.3609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -0.3609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 0.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > 520 > 118.1344 > C4H10N2O2 > -0.22 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 2.6392 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 -0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 0.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 -0.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 0.3460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 -0.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 0.5099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 0.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 521 > 132.161 > C5H12N2O2 > 0.32 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.6269 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1164 -0.3863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -1.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9932 0.3558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3451 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 0.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 0.6928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 1.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 M END > 522 > 157.1274 > C5H7N3O3 > -0.03 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 -0.9526 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 523 > 131.1332 > C4H9N3O2 > 0.36 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 0.5042 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.7939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 0.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 -1.0476 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4478 -0.2226 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -1.3496 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > 524 > 142.0765 > C4H5F3O2 > 1.18 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.1299 -1.7250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -0.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.5750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.9000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 525 > 251.325 > C5Cl5N > 3.53 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.1299 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.9000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.7250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 526 > 231.891 > C6H2Cl4O > 4.1 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 -0.2062 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > 527 > 90.121 > C4H10O2 > -0.92 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.1786 -1.3406 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.5156 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > 528 > 147.99 > C5H3Cl2N > 2.11 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 2 10 1 0 0 0 0 M END > 529 > 197.446 > C6H3Cl3O > 3.72 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.0000 -1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8150 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 530 > 197.446 > C6H3Cl3O > 3.38 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 531 > 148.978 > C4H2Cl2N2 > 2.4 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.1786 -1.5469 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9281 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 532 > 147.99 > C5H3Cl2N > 2.15 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -1.6992 -1.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 -0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 -0.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 0.2501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5428 0.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2404 -0.7239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -0.6734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 0.5685 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5571 0.4278 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 1.1953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8596 -0.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3246 0.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 M END > 533 > 222.245 > C4H6N4O3S2 > -0.26 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 534 > 94.1145 > C5H6N2 > 0.58 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -1.2723 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 M END > 535 > 101.17 > C4H7NS > -0.05 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 536 > 157.996 > C5H4BrN > 1.42 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 537 > 113.545 > C5H4ClN > 1.28 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 538 > 90.121 > C4H10O2 > -0.54 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 539 > 95.0993 > C5H5NO > -0.58 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -1.2723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 M END > 540 > 84.1197 > C4H8N2 > 0.52 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -1.2723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 M END > 541 > 82.1038 > C4H6N2 > 0.49 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > 542 > 158.1585 > C5H10N4O2 > -0.28 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 543 > 94.1145 > C5H6N2 > 0.23 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 544 > 124.0975 > C5H4N2O2 > 0.48 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.5469 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.9281 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 545 > 147.99 > C5H3Cl2N > 2.56 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 546 > 94.1145 > C5H6N2 > 0.11 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 547 > 157.996 > C5H4BrN > 1.6 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 548 > 113.545 > C5H4ClN > 1.33 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.3175 -1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 549 > 130.1451 > C5H10N2O2 > -0.47 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.9288 -1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -1.2788 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -0.0413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 0.7837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 1.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.0412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 -0.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 550 > 158.182 > C4H6N4OS > 0.38 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.9093 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -1.4625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -0.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 551 > 172.208 > C5H8N4OS > -0.16 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 552 > 124.0975 > C5H4N2O2 > 0.6 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 553 > 94.1145 > C5H6N2 > 0.28 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 554 > 157.996 > C5H4BrN > 1.54 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.0794 -1.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 0.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 555 > 130.1451 > C5H10N2O2 > -0.89 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 M END > 556 > 101.1469 > C5H11NO > -0.33 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.0794 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 0.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 557 > 129.1603 > C5H11N3O > 0.2 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 M END > 558 > 100.1158 > C5H8O2 > -0.35 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 1.5310 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.0018 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > 559 > 167.001 > C4H7BrO2 > 1.42 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 0.2357 1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 0.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 0.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 0.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 -1.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > 560 > 100.1158 > C5H8O2 > 0.34 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 1.5310 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > 561 > 104.1045 > C4H8O3 > -0.36 $$$$ Marvin 02220813252D 8 7 0 0 0 0 999 V2000 1.2375 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 562 > 177.457 > C4H7Cl3O > 2.03 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 2.1434 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 563 > 105.1356 > C4H11NO2 > -1.43 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 -2.1605 0.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 0.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 -0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0223 0.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 -0.4244 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4255 -0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 0.1157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 M END > 564 > 115.197 > C5H9NS > 2.03 $$$$ Marvin 02220813252D 11 10 0 0 0 0 999 V2000 -1.8526 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5826 0.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 0.2966 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 1.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6165 -0.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 0.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5778 -0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 -0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 0.7644 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 -0.6388 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 565 > 220.976 > C4H7Cl2O4P > 1.4 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 2.1434 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 566 > 104.1476 > C5H12O2 > 0.84 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.2858 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 567 > 150.1299 > C5H10O5 > -2.32 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -1.2723 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 M END > 568 > 86.0892 > C4H6O2 > -0.64 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -1.2723 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 0.6674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 M END > 569 > 102.155 > C4H6OS > 0.6 $$$$ Marvin 02220813252D 10 11 0 0 0 0 999 V2000 0.4982 -1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 0.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 0.8324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 M END > 570 > 136.1115 > C5H4N4O > -1.31 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 -0.9186 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 -0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 571 > 104.1476 > C5H12O2 > 0.05 $$$$ Marvin 02220813252D 10 10 0 0 1 0 999 V2000 0.2858 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0003 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2858 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1432 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1432 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 1 0 0 0 M END > 572 > 150.1299 > C5H10O5 > -3.02 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 -0.4851 -0.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3291 -0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9181 -1.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8536 -0.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9528 0.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 1.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 0.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > 573 > 134.0874 > C4H6O5 > -1.26 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 M END > 574 > 87.1204 > C4H9NO > -1.08 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5716 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 575 > 144.1319 > C4H8N4O2 > -0.85 $$$$ Marvin 02220813252D 8 7 0 0 0 0 999 V2000 2.3422 0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 -0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 0.3688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 -0.7786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 0.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > 576 > 116.1616 > C5H12N2O > 0.41 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 1.8709 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4677 0.2700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4677 -0.8101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 0.2700 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 577 > 166.016 > C4H8BrNO > 0.34 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.6351 -1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 M END > 578 > 128.1292 > C5H8N2O2 > -0.47 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 M END > 579 > 132.184 > C4H8N2OS > 0.4 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 M END > 580 > 116.1185 > C4H8N2O2 > -0.44 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 M END > 581 > 114.1457 > C5H10N2O > 0.63 $$$$ Marvin 02220813252D 7 6 0 0 0 0 999 V2000 -1.0607 0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 -0.1021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 -0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 -0.1021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 0.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > 582 > 102.135 > C4H10N2O > 0.48 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -1.5668 -0.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 0.4524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 0.1672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 -0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 M END > 583 > 100.1191 > C4H8N2O > -0.19 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 584 > 266.337 > C6HCl5O > 5.12 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 585 > 184.0636 > C6HF5O > 3.23 $$$$ Marvin 02220813252D 12 11 0 0 0 0 999 V2000 2.4556 -0.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 -0.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 -0.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 -0.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 -1.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8909 -0.5561 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 0.6912 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 0.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5145 -0.0160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 1.2312 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 1.1477 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > 586 > 192.084 > C5H5F5O2 > 2.12 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 M END > 587 > 86.1356 > C4H10N2 > -1.17 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 M END > 588 > 85.1475 > C5H11N > 0.85 $$$$ Marvin 02220813252D 8 7 0 0 0 0 999 V2000 2.2327 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 -0.3609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -0.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > 589 > 117.1463 > C5H11NO2 > 0.95 $$$$ Marvin 02220813252D 6 6 0 0 0 0 999 V2000 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 M END > 590 > 79.0999 > C5H5N > 0.64 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 591 > 95.0993 > C5H5NO > -1.3 $$$$ Marvin 02220813252D 5 5 0 0 0 0 999 V2000 -0.2169 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 M END > 592 > 71.121 > C4H9N > 0.46 $$$$ Marvin 02220813252D 8 7 0 0 0 0 999 V2000 0.4125 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > 593 > 118.088 > C4H6O4 > -0.59 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.9591 -0.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 0.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 1.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 -0.7362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 -0.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 0.5987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 12 1 0 0 0 0 M END > 594 > 168.1103 > C5H4N4O3 > -2.92 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 M END > 595 > 213.1045 > C6H3N3O6 > 1.18 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.3175 -1.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -0.6417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 1.0083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 596 > 162.017 > C6H5Cl2N > 2.78 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.0000 -1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6600 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8150 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6600 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 597 > 330.799 > C6H3Br3O > 3.96 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.1299 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.7250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 598 > 346.799 > C6H3Br3O2 > 4.37 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.1588 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 -0.7333 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.7417 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 599 > 251.903 > C6H4Br2O > 3.22 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.1588 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 -0.7333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.7417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 600 > 163.001 > C6H4Cl2O > 3.3 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.3847 -1.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 1.5548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 1.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -0.9202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -1.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 -0.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 601 > 184.1064 > C6H4N2O5 > 1.51 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.0000 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 602 > 163.001 > C6H4Cl2O > 3.2 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.0000 -1.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 603 > 184.1064 > C6H4N2O5 > 1.75 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.0000 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0312 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0312 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 604 > 296.901 > C6H3Br2NO3 > 3.05 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.0000 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0312 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0312 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 605 > 207.999 > C6H3Cl2NO3 > 2.94 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.0000 -1.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 606 > 184.1064 > C6H4N2O5 > 1.25 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.5001 -1.1963 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -0.3712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 0.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 M END > 607 > 157.554 > C6H4ClNO2 > 2.24 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.5196 -2.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 1.5375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 1.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 608 > 171.584 > C6H6ClN3O > 0.11 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.9594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 609 > 104.1094 > C6H4N2 > 0.5 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.5196 -2.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 1.5375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 1.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 610 > 155.1297 > C6H6FN3O > -0.11 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 611 > 93.1265 > C6H7N > 1.11 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.5846 -1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 M END > 612 > 155.1082 > C6H5NO4 > 1.36 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.1588 -1.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 0.7333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 613 > 162.017 > C6H5Cl2N > 2.69 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.7059 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 M END > 614 > 226.08 > C6H5Cl2NO2S > 1.44 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.0000 -1.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 615 > 184.1064 > C6H4N2O5 > 2.32 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5001 -1.7738 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.7013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 1.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 M END > 616 > 202.005 > C6H4BrNO2 > 2.64 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5001 -1.7738 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.7013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 1.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 M END > 617 > 157.554 > C6H4ClNO2 > 2.46 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.9594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 618 > 104.1094 > C6H4N2 > 0.36 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.5716 -1.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 619 > 138.124 > C6H6N2O2 > 0.65 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.5716 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 620 > 139.1088 > C6H5NO3 > -1.27 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5001 -1.7738 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.7013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 1.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 M END > 621 > 249.0059 > C6H4INO2 > 2.94 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 622 > 93.1265 > C6H7N > 1.2 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.0000 -2.0625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 M END > 623 > 202.005 > C6H4BrNO2 > 2.55 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.9594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 624 > 104.1094 > C6H4N2 > 0.46 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 625 > 93.1265 > C6H7N > 1.22 $$$$ Marvin 02220813252D 9 10 0 0 0 0 999 V2000 0.9455 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 626 > 119.124 > C6H5N3 > 1.34 $$$$ Marvin 02220813252D 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 M END > 627 > 204.0084 > C6H5I > 3.25 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.5469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.9281 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 628 > 172.023 > C6H6BrN > 2.1 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.9281 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 629 > 173.007 > C6H5BrO > 2.63 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.5469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.9281 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 630 > 127.572 > C6H6ClN > 1.88 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.6951 -1.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.0500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 1.4250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 631 > 191.635 > C6H6ClNO2S > 1.29 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.9281 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 632 > 128.556 > C6H5ClO > 2.5 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 633 > 110.1106 > C6H6O2 > 0.8 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -1.1312 -1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -1.4094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 1.0656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 1.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 634 > 168.107 > C6H4N2O4 > 1.49 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.5469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.9281 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 635 > 111.1169 > C6H6FN > 1.3 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.9281 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 636 > 112.1017 > C6H5FO > 1.93 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.9281 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 637 > 220.0078 > C6H5IO > 2.93 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.5001 -1.7737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 0.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 1.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 M END > 638 > 138.124 > C6H6N2O2 > 1.37 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.4403 -1.3010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -1.3010 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 -1.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -2.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 1.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 1.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 639 > 202.188 > C6H6N2O4S > 0.55 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.5001 -1.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 0.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 1.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 M END > 640 > 139.1088 > C6H5NO3 > 2.01 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 641 > 122.1246 > C6H6N2O > -0.37 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.5156 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 642 > 172.023 > C6H6BrN > 2.29 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.5156 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 643 > 173.007 > C6H5BrO > 2.35 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.5156 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 644 > 127.572 > C6H6ClN > 1.9 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.6951 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.9000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 -0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.0750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 645 > 191.635 > C6H6ClNO2S > 0.74 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.5156 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 646 > 128.556 > C6H5ClO > 2.15 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 647 > 110.1106 > C6H6O2 > 0.88 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -1.1312 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 -0.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 648 > 168.107 > C6H4N2O4 > 1.58 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.5156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 649 > 111.1169 > C6H6FN > 1.26 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.5156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 650 > 112.1017 > C6H5FO > 1.71 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.5156 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 651 > 220.0078 > C6H5IO > 2.65 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.5001 -1.1963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -0.3712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 0.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 M END > 652 > 138.124 > C6H6N2O2 > 1.44 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.4403 -0.8567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -0.8567 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 -0.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -1.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -0.0317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -0.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 0.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 653 > 202.188 > C6H6N2O4S > 0.34 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.5001 -1.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -0.3712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 0.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 M END > 654 > 139.1088 > C6H5NO3 > 1.79 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 655 > 172.023 > C6H6BrN > 2.26 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 656 > 173.007 > C6H5BrO > 2.43 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 657 > 127.572 > C6H6ClN > 1.83 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.8250 -1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 658 > 191.635 > C6H6ClNO2S > 0.84 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.8250 -1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 659 > 236.086 > C6H6BrNO2S > 1.36 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.0000 -2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 M END > 660 > 157.554 > C6H4ClNO2 > 2.39 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 661 > 128.556 > C6H5ClO > 2.35 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 662 > 110.1106 > C6H6O2 > 0.59 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 663 > 168.107 > C6H4N2O4 > 1.49 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 664 > 111.1169 > C6H6FN > 1.15 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 665 > 112.1017 > C6H5FO > 1.79 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 666 > 123.1094 > C6H5NO2 > -1.98 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 667 > 220.0078 > C6H5IO > 2.91 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.0000 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 M END > 668 > 138.124 > C6H6N2O2 > 1.39 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.8250 -1.5231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5231 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 669 > 202.188 > C6H6N2O4S > 0.64 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.0000 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 M END > 670 > 139.1088 > C6H5NO3 > 1.91 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 671 > 108.0948 > C6H4O2 > 0.2 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 672 > 272.384 > C6H7Cl5O > 2.54 $$$$ Marvin 02220813252D 11 10 0 0 0 0 999 V2000 -1.5809 0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5512 -0.1982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9241 -0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 -0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -1.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 0.1982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6225 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 0.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > 673 > 159.1863 > C6H13N3O2 > 1.11 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 -0.8315 -0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2993 0.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 0.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 0.9302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 1.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7276 -0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > 674 > 130.1882 > C6H14N2O > 1.63 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 -1.3838 -2.0222 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 -1.2376 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3442 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 -0.1577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 0.0973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6138 -0.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6581 1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9044 1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M CHG 1 2 1 M END > 675 > 181.602 > C7H6ClN4 > 1.48 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 -2.4566 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 676 > 290.361 > C7HCl5N2 > 4.53 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.1191 -1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.4812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.3437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -0.7562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -0.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 0.8937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 0.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 677 > 172.1851 > C6H12N4O2 > 0.08 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5001 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 678 > 144.1717 > C6H12N2O2 > 0.32 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 679 > 108.1411 > C6H8N2 > 0.56 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 680 > 108.1411 > C6H8N2 > 1.02 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.3457 -1.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 -0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 -0.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 0.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 1.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 0.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 -0.5269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 M END > 681 > 113.1576 > C6H11NO > -0.19 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.3457 -1.5148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 -0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 -0.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 0.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 1.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 0.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 -0.5269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 M END > 682 > 129.223 > C6H11NS > 0.75 $$$$ Marvin 02220813252D 8 7 0 0 0 0 999 V2000 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > 683 > 118.1742 > C6H14O2 > 0.83 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.3969 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 -0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 684 > 128.1723 > C6H12N2O > 0.71 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.5954 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 1.2375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 1.2375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 4 12 1 0 0 0 0 M END > 685 > 389.9138 > C7H4I2O3 > 4.56 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -1.0392 -1.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -1.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 1.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 3 0 0 0 0 M END > 686 > 148.1189 > C7H4N2O2 > 1.17 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.3175 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 687 > 128.1723 > C6H12N2O > 0.99 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 688 > 108.1411 > C6H8N2 > 0.62 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.7145 -1.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 3 0 0 0 0 M END > 689 > 148.1189 > C7H4N2O2 > 1.19 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 2.2228 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > 690 > 130.1418 > C6H10O3 > -0.13 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.0794 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 0.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 691 > 128.1723 > C6H12N2O > 1.05 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.8931 -2.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -1.6844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -2.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 2.4406 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 2 0 0 0 0 M END > 692 > 180.184 > C7H4N2O2S > 3.62 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.5846 -1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 2.1000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 M END > 693 > 217.017 > C7H5BrO3 > 2.87 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 694 > 137.1393 > C6H7N3O > 0.7 $$$$ Marvin 02220813252D 11 10 0 0 0 0 999 V2000 -1.4539 -0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 0.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 0.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5076 1.2666 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 -0.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 -0.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8173 0.2831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -0.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 -1.0282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 0.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 695 > 178.617 > C6H11ClN2O2 > 1.0 $$$$ Marvin 02220813252D 10 9 0 0 0 0 999 V2000 1.0313 1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2688 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 696 > 146.1412 > C6H10O4 > 0.08 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 697 > 109.1259 > C6H7NO > 0.06 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 698 > 108.1411 > C6H8N2 > -0.21 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.8250 -0.9075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 699 > 157.19 > C6H7NO2S > 0.31 $$$$ Marvin 02220813252D 9 10 0 0 0 0 999 V2000 0.9455 -0.6674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 700 > 135.186 > C7H5NS > 2.02 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 701 > 109.1259 > C6H7NO > -0.02 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 702 > 108.1411 > C6H8N2 > -0.32 $$$$ Marvin 02220813252D 13 12 0 0 0 0 999 V2000 -0.8250 -0.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 703 > 192.1235 > C6H8O7 > -1.72 $$$$ Marvin 02220813252D 8 7 0 0 0 0 999 V2000 2.1633 -0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 -0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 0.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 -0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1754 -0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6431 0.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0463 0.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > 704 > 118.1742 > C6H14O2 > 0.84 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 705 > 109.1259 > C6H7NO > 0.06 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 706 > 108.1411 > C6H8N2 > -0.38 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.6430 -2.0213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -1.1963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 1.6913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 707 > 137.1393 > C6H7N3O > -1.14 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.5846 -1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -0.0770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 1.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 2 0 0 0 0 M END > 708 > 172.205 > C6H8N2O2S > -0.38 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.1786 -1.5469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 709 > 109.1259 > C6H7NO > 0.17 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.8574 -1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 1.3200 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 710 > 201.017 > C7H5BrO2 > 2.87 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.8574 -1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 1.3200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 711 > 156.566 > C7H5ClO2 > 2.68 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.3969 -1.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 1.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 3 0 0 0 0 M END > 712 > 119.1207 > C7H5NO > 1.7 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.6888 -1.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 -0.4956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1028 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 -0.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 -0.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 1.0495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 1.0136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3431 1.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 713 > 171.154 > C6H9N3O3 > -0.1 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.8574 -1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 1.3200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 714 > 140.1118 > C7H5FO2 > 2.15 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.8574 -1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 1.3200 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 715 > 248.0179 > C7H5IO2 > 3.13 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.2977 -1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 1.0656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 1.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 716 > 167.1189 > C7H5NO4 > 1.83 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.5846 -1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 1.3520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2569 -0.0770 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 1.0500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 717 > 162.1092 > C7H5F3O > 2.95 $$$$ Marvin 02220813252D 8 7 0 0 0 0 999 V2000 0.4125 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > 718 > 116.2046 > C6H16N2 > 0.3 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 -2.0640 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -0.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 0.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 1.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 719 > 130.1882 > C6H14N2O > 1.63 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 720 > 109.1259 > C6H7NO > 0.79 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.8022 -0.4105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 -1.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 721 > 172.205 > C6H8N2O2S > 0.4 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 722 > 109.1259 > C6H7NO > 0.57 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5716 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.1650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 723 > 156.566 > C7H5ClO2 > 1.98 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.3969 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 3 0 0 0 0 M END > 724 > 119.1207 > C7H5NO > 1.61 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 725 > 108.1411 > C6H8N2 > 0.15 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5716 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.1650 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 726 > 248.0179 > C7H5IO2 > 2.4 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.5846 -1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 -1.0520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 0.3770 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 727 > 162.1092 > C7H5F3O > 2.8 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 728 > 109.1259 > C6H7NO > 0.04 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 729 > 201.017 > C7H5BrO2 > 2.86 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.2143 -2.1038 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 1.1963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 1.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 2.0212 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 2 0 0 0 0 M END > 730 > 214.082 > C7H4BrNS > 4.03 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 731 > 156.566 > C7H5ClO2 > 2.65 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.0000 -1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 3 0 0 0 0 M END > 732 > 119.1207 > C7H5NO > 1.6 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 2.6991 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 0.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 -0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > 733 > 131.1729 > C6H13NO2 > 1.35 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 734 > 140.1118 > C7H5FO2 > 2.07 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 1.1908 -1.7875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 735 > 135.186 > C7H5NS > 3.28 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 1.1908 -1.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.9625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 736 > 135.186 > C7H5NS > 2.54 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.8250 -1.2692 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.2692 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0942 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4442 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 737 > 210.174 > C7H5F3O2S > 2.68 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 738 > 248.0179 > C7H5IO2 > 3.02 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 739 > 167.1189 > C7H5NO4 > 1.89 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.8250 -1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 740 > 173.19 > C6H7NO3S > 0.06 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.0000 -2.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 2 0 0 0 0 M END > 741 > 172.205 > C6H8N2O2S > -0.78 $$$$ Marvin 02220813252D 9 8 0 0 0 0 999 V2000 -1.4364 -0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 -0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3941 0.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 -0.8807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 0.1101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > 742 > 131.1729 > C6H13NO2 > 0.94 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.8022 -0.4105 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 -1.8395 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -1.5375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 743 > 227.539 > C7H5Cl3S > 3.78 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.8022 -0.4105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 -1.8395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -1.5375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 744 > 162.1092 > C7H5F3O > 3.17 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.8022 -0.4105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 -1.8395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -1.5375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 745 > 178.175 > C7H5F3S > 3.57 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -1.5208 -0.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -0.1752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4658 -1.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 -0.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4658 1.2769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 746 > 143.1406 > C6H9NO3 > -0.37 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 2.2306 -0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 0.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -0.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5784 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0073 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5784 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 4 11 1 0 0 0 0 M END > 747 > 168.58 > C7H5ClN2O > 2.46 $$$$ Marvin 02220813252D 9 10 0 0 0 0 999 V2000 1.4304 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 M END > 748 > 122.1213 > C7H6O2 > 2.08 $$$$ Marvin 02220813252D 10 11 0 0 0 0 999 V2000 1.0804 -1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 -0.5222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 0.1452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 0.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 749 > 133.1506 > C7H7N3 > 1.13 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 -0.5853 -1.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2217 -1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 -0.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 -0.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1373 -1.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 0.5526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 1.6325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 1.8874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 1.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 M END > 750 > 146.1493 > C7H6N4 > 1.09 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.5846 -1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 M END > 751 > 154.1201 > C7H6O4 > 1.44 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.3847 -1.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 1.5548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 1.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -0.9202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -1.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 -0.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 752 > 182.1335 > C7H6N2O4 > 1.98 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.7145 -1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 4 11 1 0 0 0 0 M END > 753 > 154.1201 > C7H6O4 > 1.74 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.7145 -1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 754 > 154.1201 > C7H6O4 > 2.2 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 755 > 136.1512 > C7H8N2O > 0.61 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 756 > 121.1366 > C7H7NO > 0.83 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.1299 -2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 757 > 216.032 > C7H6BrNO2 > 1.49 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.1299 -2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.3750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 758 > 171.581 > C7H6ClNO2 > 1.33 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.3969 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -0.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 1.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 3 0 0 0 0 M END > 759 > 118.1359 > C7H6N2 > 0.84 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.1299 -2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.3750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 760 > 155.1264 > C7H6FNO2 > 0.46 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.1299 -2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.3750 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 761 > 263.0325 > C7H6INO2 > 0.82 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.0000 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 762 > 142.583 > C7H7ClO > 2.78 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.3847 -2.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 1.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 0.2856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 1.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 -0.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 763 > 182.1335 > C7H6N2O4 > 0.38 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -0.7145 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 M END > 764 > 211.1317 > C7H5N3O5 > 0.83 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 765 > 136.1512 > C7H8N2O > 0.41 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 766 > 136.1512 > C7H8N2O > 0.59 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 767 > 121.1366 > C7H7NO > 0.43 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.1299 -1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -1.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 768 > 216.032 > C7H6BrNO2 > 1.4 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.1299 -1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -1.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 769 > 171.581 > C7H6ClNO2 > 1.52 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.1299 -1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -1.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 770 > 155.1264 > C7H6FNO2 > 0.58 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.1299 -1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 771 > 153.1354 > C7H7NO3 > -0.32 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.1299 -1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -1.1250 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 772 > 263.0325 > C7H6INO2 > 1.53 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.0000 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 773 > 142.583 > C7H7ClO > 3.1 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 774 > 121.1366 > C7H7NO > 0.54 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.3969 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -0.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 1.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 3 0 0 0 0 M END > 775 > 118.1359 > C7H6N2 > 0.81 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.9893 -1.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -1.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 -0.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 1.1106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 1.9356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 0.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 776 > 183.1183 > C7H5NO5 > 2.34 $$$$ Marvin 02220813252D 9 10 0 0 0 0 999 V2000 0.9455 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 777 > 118.1359 > C7H6N2 > 1.82 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 778 > 136.1512 > C7H8N2O > -0.65 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 779 > 121.1366 > C7H7NO > 1.75 $$$$ Marvin 02220813252D 9 10 0 0 0 0 999 V2000 0.9455 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 780 > 118.1359 > C7H6N2 > 1.46 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.6430 -2.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -1.1963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 781 > 137.136 > C7H7NO2 > 0.26 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.6430 -2.0213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -1.1963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 782 > 136.1512 > C7H8N2O > 0.19 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 783 > 136.1512 > C7H8N2O > -0.71 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 784 > 136.1512 > C7H8N2O > -0.65 $$$$ Marvin 02220813252D 9 10 0 0 0 0 999 V2000 0.9455 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 785 > 118.1359 > C7H6N2 > 1.82 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.6430 -2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -1.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 1.6913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 786 > 137.136 > C7H7NO2 > 0.87 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.8574 -1.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 1.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 787 > 136.1512 > C7H8N2O > 0.33 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.8574 -1.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 1.3200 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 788 > 200.033 > C7H6BrNO > 1.65 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.8574 -1.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 1.3200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 789 > 155.582 > C7H6ClNO > 1.51 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.4763 -1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 1.1458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 790 > 142.583 > C7H7ClO > 1.94 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 791 > 140.203 > C7H8OS > 0.55 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.8574 -1.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 1.3200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 792 > 139.127 > C7H6FNO > 0.91 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.8574 -1.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 1.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 793 > 137.136 > C7H7NO2 > 0.39 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.8574 -1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 1.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 794 > 138.1207 > C7H6O3 > 1.5 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.1949 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 1.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 M END > 795 > 153.1354 > C7H7NO3 > 2.16 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -1.1312 -1.8219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 1.0656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 1.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 796 > 166.1341 > C7H6N2O3 > 0.77 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.1949 -1.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 M END > 797 > 153.1354 > C7H7NO3 > 1.21 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.6430 -2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -1.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 1.2788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 798 > 137.136 > C7H7NO2 > 0.81 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.5001 -1.1963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 0.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 799 > 137.136 > C7H7NO2 > 1.21 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.3969 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 800 > 122.1213 > C7H6O2 > 1.7 $$$$ Marvin 02220813252D 10 11 0 0 0 0 999 V2000 2.0299 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 801 > 150.201 > C7H6N2S > 1.66 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.6351 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.4208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 802 > 140.203 > C7H8OS > 1.78 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 803 > 136.1512 > C7H8N2O > 0.02 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.0000 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 804 > 137.136 > C7H7NO2 > 0.68 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.1299 -2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 805 > 153.1354 > C7H7NO3 > 0.87 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 806 > 200.033 > C7H6BrNO > 1.76 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 807 > 155.582 > C7H6ClNO > 1.51 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.6351 -1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.8792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 808 > 142.583 > C7H7ClO > 1.96 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.8250 -1.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 3 0 0 0 0 M END > 809 > 182.2 > C7H6N2O2S > 0.23 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 810 > 139.127 > C7H6FNO > 0.91 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.0000 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 2 0 0 0 0 M END > 811 > 174.193 > C7H7FO2S > 2.74 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 812 > 152.217 > C7H8N2S > 0.73 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 813 > 136.1512 > C7H8N2O > 0.82 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 814 > 137.136 > C7H7NO2 > 0.25 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 815 > 138.1207 > C7H6O3 > 1.58 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 816 > 247.0331 > C7H6INO > 1.99 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.6495 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 M END > 817 > 153.1354 > C7H7NO3 > 2.03 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.7145 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 818 > 166.1341 > C7H6N2O3 > 0.82 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.6495 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 M END > 819 > 153.1354 > C7H7NO3 > 1.26 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.5954 -2.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.5813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.7188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 2.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 2.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 820 > 166.1341 > C7H6N2O3 > 1.43 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.0000 -2.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 821 > 161.1244 > C7H6F3N > 1.95 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5716 -1.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 822 > 137.136 > C7H7NO2 > 0.89 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5716 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 823 > 138.1207 > C7H6O3 > 2.23 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 824 > 137.202 > C7H7NS > 1.49 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.4742 -1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 -0.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 -0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 1.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 1.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 -0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -1.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 825 > 122.1213 > C7H6O2 > 0.53 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 826 > 122.1677 > C7H10N2 > -0.01 $$$$ Marvin 02220813252D 10 9 0 0 0 0 999 V2000 2.8579 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 827 > 140.183 > C7H12N2O > 0.64 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.2438 -1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2438 -1.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7037 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.9463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7713 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.9463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7037 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 828 > 286.411 > C7H9Cl5O > 2.94 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.6595 -1.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -1.4913 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -0.6663 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 0.9837 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 1.8087 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 0.9837 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -0.6663 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 829 > 302.476 > C7H9Cl5S > 3.75 $$$$ Marvin 02220813252D 12 11 0 0 0 0 999 V2000 0.6875 -1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -0.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -0.2382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -0.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -0.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 1.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 0.4763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 -0.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -0.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 1.1908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 1.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 830 > 173.2129 > C7H15N3O2 > 1.54 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 831 > 123.1525 > C7H9NO > 0.12 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 832 > 122.1677 > C7H10N2 > 0.08 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 833 > 123.1525 > C7H9NO > 0.12 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 834 > 122.1677 > C7H10N2 > 0.0 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 835 > 123.1525 > C7H9NO > 0.1 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 0.2041 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 2.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 6 14 1 0 0 0 0 M END > 836 > 255.483 > C8H5Cl3O3 > 3.36 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.1299 -2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 837 > 152.1506 > C7H8N2O2 > -0.31 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.1299 -2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 838 > 152.1506 > C7H8N2O2 > -1.14 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.3298 -2.6019 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -0.1269 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.9356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 839 > 218.037 > C8H5Cl2NO2 > 3.26 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5001 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 840 > 142.1989 > C7H14N2O > 1.36 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.1786 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 841 > 107.1531 > C7H9N > 1.68 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.6473 -1.5627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 -0.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 1.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 1.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 -0.8005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 M END > 842 > 127.1842 > C7H13NO > 0.24 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.6473 -1.5627 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 -0.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 1.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 1.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 -0.8005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 M END > 843 > 143.25 > C7H13NS > 1.0 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.1786 -2.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.8594 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 0.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > 844 > 182.239 > C9H10O2S > 2.33 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -0.8574 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 M END > 845 > 228.589 > C8H5ClN2O4 > 2.23 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 846 > 164.592 > C8H5ClN2 > 2.23 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END > 847 > 107.1531 > C7H9N > 1.69 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 848 > 251.966 > C7H10Cl4O > 2.99 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.2503 -2.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.5469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 1.9594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 849 > 167.1653 > C7H9N3O2 > -0.1 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.6495 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 1.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 850 > 151.1659 > C7H9N3O > -0.37 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 1.4980 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 M END > 851 > 186.1339 > C8H5F3N2 > 2.67 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.1299 -1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 852 > 152.1506 > C7H8N2O2 > 0.13 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.1429 -1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 0.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 853 > 142.1989 > C7H14N2O > 1.53 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -1.3458 -1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 -0.6192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 0.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 0.7157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -0.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -1.6018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -0.3643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 0.8732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 0.8732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 1.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 854 > 180.164 > C7H8N4O2 > -0.78 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.8793 -2.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -1.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 0.2538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 1.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 1.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 0.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -0.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 855 > 184.1958 > C7H12N4O2 > -0.06 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.7694 -2.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -0.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 0.6346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 1.8721 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 0.6346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 1.0471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -0.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 856 > 200.261 > C7H12N4OS > 1.01 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -1.9746 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 -1.6500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5489 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 -0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5489 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 1.6500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 857 > 501.718 > C8HBr4F3N2 > 4.81 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -1.9746 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5489 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5489 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 858 > 323.914 > C8HCl4F3N2 > 3.97 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 -1.9224 -0.9281 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 0.7219 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 -0.1031 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 0.5643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 -0.7706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 -0.9281 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 0.7219 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 1.5469 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 859 > 422.822 > C8H2Br3F3N2 > 4.08 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 -1.8331 -0.8766 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 0.7734 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 -0.0516 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0081 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 0.6159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2614 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2614 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 -0.7190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 -1.7016 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 0.7734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 1.5984 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 860 > 289.469 > C8H2Cl3F3N2 > 3.78 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -1.7681 -0.9900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 0.6600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5931 -0.1650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3265 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3265 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 -0.8324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 0.6600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 1.4850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 861 > 255.024 > C8H3Cl2F3N2 > 3.49 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -1.7681 -0.8800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 0.7700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5931 -0.0550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 0.6124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3265 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3265 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 -0.7224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 -0.8800 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 1.5950 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 862 > 255.024 > C8H3Cl2F3N2 > 3.49 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -1.6728 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4978 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 863 > 255.024 > C8H3Cl2F3N2 > 2.87 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.8931 -2.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -2.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 2.4406 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 2 0 0 0 0 M END > 864 > 179.196 > C8H5NO2S > 3.52 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 1.5916 0.7071 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 -0.9429 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 -0.1179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 0.5496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 -0.7853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9318 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9318 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 1.5321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 865 > 220.579 > C8H4ClF3N2 > 2.93 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -1.8633 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6883 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5534 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5534 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 -0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 7 15 1 0 0 0 0 M END > 866 > 343.926 > C8H3Br2F3N2 > 4.15 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -1.8633 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6883 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5534 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5534 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 7 15 1 0 0 0 0 M END > 867 > 255.024 > C8H3Cl2F3N2 > 3.99 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 1.6937 0.7661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -0.8839 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 -0.0589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 0.6085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 -0.7264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 0.7661 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 7 14 1 0 0 0 0 M END > 868 > 265.03 > C8H4BrF3N2 > 3.57 $$$$ Marvin 02220813252D 10 11 0 0 0 0 999 V2000 1.7843 0.7425 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -0.7499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6287 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 0.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 M END > 869 > 196.044 > C8H6BrN > 3.0 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 1.6937 0.7661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -0.8839 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 -0.0589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 0.6085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 -0.7264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 0.7661 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 7 14 1 0 0 0 0 M END > 870 > 220.579 > C8H4ClF3N2 > 3.39 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -2.1847 -0.7037 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1847 0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1847 0.9463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0097 0.1213 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 0.7888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 -0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 -0.5461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 -0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0532 0.9463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0532 -0.7037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 -0.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0532 -1.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 7 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 M END > 871 > 265.577 > C8H3ClF3N3O2 > 3.21 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 0.6495 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 872 > 164.592 > C8H5ClN2 > 1.75 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 2.0564 0.6445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0564 -0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0564 -1.0055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8814 -0.1805 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 0.4870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 -0.8479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 0.6445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 1.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 0.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 M END > 873 > 231.1315 > C8H4F3N3O2 > 2.68 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 M END > 874 > 164.592 > C8H5ClN2 > 2.1 $$$$ Marvin 02220813252D 12 11 0 0 0 0 999 V2000 -1.8783 -0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 0.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 0.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 1.0041 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 -0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 -0.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 1.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 -0.2738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6323 0.6617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9024 -0.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > 875 > 237.094 > C7H13BrN2O2 > 1.54 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -2.3607 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 -0.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2697 0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 1.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4827 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 -0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 -0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 0.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 M END > 876 > 140.1366 > C7H8O3 > 1.52 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.6721 -1.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8599 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 -0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 0.4294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2152 0.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2463 -0.3127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 0.7664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 0.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 1.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 M END > 877 > 155.1546 > C6H9N3O2 > 1.06 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.3175 -1.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 878 > 123.1525 > C7H9NO > -0.05 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -1.0392 -1.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 1.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 3 0 0 0 0 M END > 879 > 147.1308 > C8H5NO2 > 1.48 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.8250 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 880 > 156.202 > C7H8O2S > 0.47 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.4763 -1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 881 > 124.1372 > C7H8O2 > 0.49 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.4763 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 1.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 882 > 123.1525 > C7H9NO > 0.93 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.7939 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 883 > 124.1372 > C7H8O2 > 1.58 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.5846 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -0.0770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 1.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 2 0 0 0 0 M END > 884 > 171.217 > C7H9NO2S > 0.85 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.7939 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -1.3292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 1.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 885 > 139.218 > C7H9NS > 1.45 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -1.2091 -1.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -1.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5218 1.6981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 0.2692 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 1.3962 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > 886 > 190.1193 > C8H5F3O2 > 2.95 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7939 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 887 > 124.1372 > C7H8O2 > 0.73 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.7939 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 888 > 123.1525 > C7H9NO > 0.95 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7939 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 889 > 124.1372 > C7H8O2 > 1.32 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.5846 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -0.3375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2569 0.3770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 -1.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 2 0 0 0 0 M END > 890 > 171.217 > C7H9NO2S > 0.84 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7939 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.1458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 891 > 139.218 > C7H9NS > 1.2 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.2509 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 -0.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7725 -0.2797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 0.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6139 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 -0.4243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 -0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9762 -0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3979 -0.1364 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0596 0.9943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7468 0.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 1.7799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 M END > 892 > 219.626 > C7H10ClN3O3 > 0.6 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.7145 -1.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 3 0 0 0 0 M END > 893 > 147.1308 > C8H5NO2 > 1.56 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.2977 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > 894 > 166.1308 > C8H6O4 > 0.73 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.6351 -1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 895 > 124.1372 > C7H8O2 > 0.25 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.6351 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.8792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 896 > 123.1525 > C7H9NO > 0.95 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.6351 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 M END > 897 > 124.1372 > C7H8O2 > 1.34 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.0000 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 2 0 0 0 0 M END > 898 > 171.217 > C7H9NO2S > 0.82 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.6495 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 M END > 899 > 152.1506 > C7H8N2O2 > 2.04 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.1822 -1.7384 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 -1.7384 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.5634 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.7991 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 M END > 900 > 268.031 > C8H5BrF3NO > 3.34 $$$$ Marvin 02220813252D 10 11 0 0 0 0 999 V2000 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 M END > 901 > 130.1466 > C8H6N2 > 1.32 $$$$ Marvin 02220813252D 8 9 0 0 0 0 999 V2000 0.0294 -1.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 0.1936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6751 -0.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 M END > 902 > 111.1848 > C7H13N > 1.2 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.8888 -0.3168 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0638 -1.7457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -1.4438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 903 > 174.1199 > C8H5F3O > 2.15 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -1.2091 -2.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -2.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -0.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -0.0635 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 2.4115 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 -0.0635 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 904 > 374.852 > C8H7Br3O2 > 3.42 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.3190 -2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 -1.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 -1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 1.7135 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 0.0635 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 905 > 220.053 > C8H7Cl2NO2 > 2.48 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.1099 -2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -1.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -0.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 0.1269 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 2.6019 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 906 > 221.037 > C8H6Cl2O3 > 2.81 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.0992 -2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 1.7135 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 0.0635 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 907 > 220.053 > C8H7Cl2NO2 > 2.44 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -0.5614 -2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -1.7384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 0.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 M END > 908 > 194.1442 > C8H6N2O4 > 1.8 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.9053 0.8937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 12 1 0 0 0 0 M END > 909 > 161.1607 > C8H7N3O > 0.6 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.1191 -2.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -2.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 0.3438 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 1.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 910 > 231.043 > C8H7BrO3 > 2.1 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -1.2990 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 911 > 215.044 > C8H7BrO2 > 2.2 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -1.2990 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 912 > 170.593 > C8H7ClO2 > 2.18 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.2990 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 913 > 154.1384 > C8H7FO2 > 1.76 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.1191 -2.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -2.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 0.3438 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 1.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 914 > 278.0439 > C8H7IO3 > 2.44 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.2990 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 915 > 262.0445 > C8H7IO2 > 2.55 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.8561 -0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 -1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 -2.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 -0.8018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 0.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 0.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 0.0232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -0.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 0.4357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 916 > 181.1455 > C8H7NO4 > 1.55 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.3298 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 2.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 917 > 221.037 > C8H6Cl2O3 > 2.81 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.2091 -2.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -2.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -0.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 2.3481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 1.5231 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 918 > 220.053 > C8H7Cl2NO2 > 2.8 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.0992 -2.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -2.1260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -0.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 1.5865 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 1.5865 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 919 > 220.053 > C8H7Cl2NO2 > 3.03 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 -0.0000 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.1656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 M END > 920 > 225.1583 > C8H7N3O5 > 0.68 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -0.5614 -2.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -2.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -2.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 1.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 M END > 921 > 194.1442 > C8H6N2O4 > 1.82 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.3298 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 1.6500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 2.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 922 > 265.488 > C8H6BrClO3 > 2.75 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.3572 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.8563 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 923 > 231.043 > C8H7BrO3 > 2.22 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.2198 -2.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -2.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 1.7135 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 1.7135 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 924 > 204.583 > C8H6ClFO3 > 2.2 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.8335 -2.2688 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 925 > 183.592 > C8H6ClNO2 > 2.57 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 926 > 170.593 > C8H7ClO2 > 2.32 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.2990 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 927 > 154.1384 > C8H7FO2 > 1.74 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.8335 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 928 > 165.1461 > C8H7NO3 > 2.07 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.3298 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 1.6500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 2.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 929 > 312.489 > C8H6ClIO3 > 3.1 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.2198 -2.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -2.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 1.7135 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 1.7135 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 930 > 296.0343 > C8H6FIO3 > 2.423 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.3572 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.8563 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 931 > 278.0439 > C8H7IO3 > 2.19 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -0.5239 -2.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -2.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -1.0725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 2.2275 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 1.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 2.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 M END > 932 > 231.59 > C8H6ClNO5 > 1.85 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.8244 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 933 > 181.1455 > C8H7NO4 > 1.82 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -0.2041 -2.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -2.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -2.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 2.1804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 2.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 2.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 M END > 934 > 194.1442 > C8H6N2O4 > 1.89 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.2382 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.6125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 935 > 231.043 > C8H7BrO3 > 2.45 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.2382 -2.6125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 936 > 183.592 > C8H6ClNO2 > 2.44 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.2382 -2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 937 > 165.1461 > C8H7NO3 > 2.12 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.2382 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.6125 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 938 > 278.0439 > C8H7IO3 > 2.69 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.2143 -2.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 1.1963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 1.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 2.0212 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 2 0 0 0 0 M END > 939 > 149.213 > C8H7NS > 3.92 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.2091 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -2.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -1.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.8404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 2.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 2.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 940 > 181.1455 > C8H7NO4 > 1.49 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 2.4229 0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 -0.1283 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 -0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 0.5391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 -0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -0.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 -0.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 -0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2276 0.6967 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 0.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 5 12 1 0 0 0 0 M END > 941 > 198.673 > C8H7ClN2S > 3.22 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5001 -2.6813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 942 > 149.213 > C8H7NS > 2.83 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5001 -2.6813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -1.0313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 943 > 149.213 > C8H7NS > 1.99 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 0.6495 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 944 > 146.146 > C8H6N2O > 0.82 $$$$ Marvin 02220813252D 9 10 0 0 0 0 999 V2000 0.9455 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 945 > 117.1479 > C8H7N > 2.14 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.2977 -1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 1.0656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 1.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 946 > 165.1461 > C8H7NO3 > 1.42 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 947 > 215.044 > C8H7BrO2 > 2.37 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.3572 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.8563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 948 > 186.592 > C8H7ClO3 > 2.03 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 949 > 170.593 > C8H7ClO2 > 2.09 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -1.0392 -1.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 1.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 3 0 0 0 0 M END > 950 > 146.146 > C8H6N2O > 0.52 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.3572 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.8563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 951 > 170.1378 > C8H7FO3 > 1.48 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.2990 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 952 > 154.1384 > C8H7FO2 > 1.65 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.1191 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 1.8563 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 953 > 278.0439 > C8H7IO3 > 2.62 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -0.5614 -2.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -2.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -0.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 1.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 M END > 954 > 197.1449 > C8H7NO5 > 1.37 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.8244 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 955 > 181.1455 > C8H7NO4 > 1.45 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -1.1312 -1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 1.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > 956 > 166.1308 > C8H6O4 > 1.66 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.1191 -2.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -2.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 0.3438 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 1.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 957 > 186.592 > C8H7ClO3 > 2.02 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.1191 -2.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -2.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 0.3438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 1.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 958 > 170.1378 > C8H7FO3 > 1.26 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -1.2990 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 959 > 154.1384 > C8H7FO2 > 1.5 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 0.1531 -2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 0.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 M END > 960 > 197.1449 > C8H7NO5 > 1.22 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.2248 -1.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -2.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.7089 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 1.7089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 1.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 2.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 M END > 961 > 218.202 > C8H7FO4S > 1.84 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 962 > 165.1461 > C8H7NO3 > 1.49 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 963 > 199.045 > C8H7BrO > 2.43 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.1691 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 964 > 215.044 > C8H7BrO2 > 2.31 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 965 > 154.594 > C8H7ClO > 2.35 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.2382 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.6125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 966 > 186.592 > C8H7ClO3 > 1.99 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.1691 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 967 > 170.593 > C8H7ClO2 > 2.12 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.7145 -1.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 3 0 0 0 0 M END > 968 > 146.146 > C8H6N2O > 0.48 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.5846 -2.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 3 0 0 0 0 M END > 969 > 146.146 > C8H6N2O > 1.08 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.2382 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.6125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 970 > 170.1378 > C8H7FO3 > 1.41 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.1691 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 971 > 154.1384 > C8H7FO2 > 1.55 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.2382 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.6125 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 972 > 278.0439 > C8H7IO3 > 2.64 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.6221 1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -0.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 0.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 M END > 973 > 150.1314 > C8H6O3 > 1.05 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -0.2041 -2.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -2.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -1.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 2.1804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 2.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 2.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 M END > 974 > 197.1449 > C8H7NO5 > 1.48 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.2091 -1.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -2.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.8404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 2.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 2.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 975 > 181.1455 > C8H7NO4 > 1.39 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.7145 -2.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.5231 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.5231 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.3481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > 976 > 189.1345 > C8H6F3NO > 1.71 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.7862 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 M END > 977 > 162.1454 > C8H6N2O2 > 0.2 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.9053 -0.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 978 > 162.1454 > C8H6N2O2 > 0.77 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 0.6495 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 979 > 146.146 > C8H6N2O > 0.77 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.9053 -0.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 980 > 162.1454 > C8H6N2O2 > 0.31 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.1548 -1.5231 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 -1.5231 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -2.3481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -0.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -0.2856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 981 > 189.1345 > C8H6F3NO > 2.21 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.2858 -1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 1.0725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 M END > 982 > 138.1638 > C8H10O2 > 2.21 $$$$ Marvin 02220813252D 10 11 0 0 0 0 999 V2000 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 983 > 136.1479 > C8H8O2 > 2.01 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -1.2384 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -2.4475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -1.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 -0.3850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 1.2650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 2.0900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 1.2650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -0.3850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 984 > 314.421 > C8H9Cl5O2 > 3.4 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.9093 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 985 > 166.243 > C8H10N2S > 0.85 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -1.1908 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.8562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.2062 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 986 > 230.059 > C8H8BrNO2 > 1.77 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -1.1908 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.8562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 987 > 185.608 > C8H8ClNO2 > 1.64 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -1.1908 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.8562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.2062 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 988 > 169.153 > C8H8FNO2 > 1.25 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -1.1908 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.8562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.2062 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 989 > 277.0591 > C8H8INO2 > 1.96 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.3572 -1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.3063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > 990 > 167.162 > C8H9NO3 > -0.38 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.3248 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 1.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 -0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 991 > 151.1626 > C8H9NO2 > 0.31 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.4800 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 M END > 992 > 196.1601 > C8H8N2O4 > 1.02 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.6221 1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -0.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 0.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 M END > 993 > 152.1473 > C8H8O3 > 1.05 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.8793 -1.7769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 1.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 0.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 -0.9519 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 994 > 201.607 > C8H8ClNO3 > 1.16 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.9526 -2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.7188 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 995 > 230.059 > C8H8BrNO2 > 2.25 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.9526 -2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.7188 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 996 > 185.608 > C8H8ClNO2 > 2.03 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.9526 -2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.7188 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 997 > 169.153 > C8H8FNO2 > 1.48 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.9526 -2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.7188 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 998 > 277.0591 > C8H8INO2 > 2.52 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.3248 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 -0.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 999 > 151.1626 > C8H9NO2 > 1.37 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.4800 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 M END > 1000 > 196.1601 > C8H8N2O4 > 1.39 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.0717 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.4750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 1001 > 230.059 > C8H8BrNO2 > 2.17 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.0717 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 1002 > 185.608 > C8H8ClNO2 > 2.01 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.0717 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.4750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 1003 > 169.153 > C8H8FNO2 > 1.28 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.0717 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.4750 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 1004 > 277.0591 > C8H8INO2 > 2.46 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.1227 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 M END > 1005 > 196.1601 > C8H8N2O4 > 1.47 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 1006 > 152.214 > C8H8OS > 2.23 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.2598 -2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1007 > 150.1778 > C8H10N2O > -0.27 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.2598 -2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1008 > 150.1778 > C8H10N2O > -0.26 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.2598 -2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1009 > 150.1778 > C8H10N2O > -0.25 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.6430 -2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 1.6913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 1010 > 135.1632 > C8H9NO > 0.77 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.2503 -1.7531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -1.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1011 > 160.1759 > C8H8N4 > 1.0 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.2341 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 1.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1012 > 151.1626 > C8H9NO2 > 1.43 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -1.1312 -1.8219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 1.8906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > 1013 > 164.1613 > C8H8N2O2 > -0.21 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.8444 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 2.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 M END > 1014 > 152.1473 > C8H8O3 > 0.97 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.2990 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 1015 > 152.1473 > C8H8O3 > 1.39 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.9093 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1016 > 152.1473 > C8H8O3 > 0.62 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.7794 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 1017 > 152.1473 > C8H8O3 > 1.89 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.7794 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 1018 > 152.1473 > C8H8O3 > 2.46 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 1019 > 151.1626 > C8H9NO2 > 0.73 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.1191 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 1020 > 168.1467 > C8H8O4 > 0.76 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 1021 > 152.1473 > C8H8O3 > 0.85 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 1022 > 152.1473 > C8H8O3 > 1.23 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.1042 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 0.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 1.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 1023 > 151.1626 > C8H9NO2 > 0.94 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.1042 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 1.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 1024 > 152.1473 > C8H8O3 > 2.02 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.1042 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 2 0 0 0 0 3 11 1 0 0 0 0 M END > 1025 > 151.1626 > C8H9NO2 > 1.25 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.2341 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1026 > 151.1626 > C8H9NO2 > 1.32 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.2598 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1027 > 151.1626 > C8H9NO2 > 0.62 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -1.2990 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 1028 > 151.1626 > C8H9NO2 > 0.72 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.5716 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 1029 > 136.1479 > C8H8O2 > 1.92 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.1191 -2.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -2.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 1.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 1030 > 168.1467 > C8H8O4 > 0.85 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.1949 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -1.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 1031 > 151.1626 > C8H9NO2 > 0.87 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.1042 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 1032 > 152.1473 > C8H8O3 > 1.59 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 1033 > 135.1632 > C8H9NO > 2.53 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -0.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 7 10 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 1034 > 152.1473 > C8H8O3 > 1.37 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.1691 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 1035 > 152.1473 > C8H8O3 > 1.35 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 1036 > 135.1632 > C8H9NO > 0.41 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.1691 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 1037 > 151.1626 > C8H9NO2 > 0.42 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.1691 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 1038 > 169.608 > C8H8ClNO > 1.87 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.1691 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 1039 > 153.1536 > C8H8FNO > 1.47 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.2598 -2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1040 > 151.1626 > C8H9NO2 > 0.76 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.2598 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1041 > 152.1473 > C8H8O3 > 1.34 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1042 > 151.1626 > C8H9NO2 > 1.24 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.2598 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.4500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1043 > 168.213 > C8H8O2S > 1.91 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.1691 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 1044 > 151.1626 > C8H9NO2 > 0.36 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.6495 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 1045 > 152.1473 > C8H8O3 > 1.96 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.2382 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 1046 > 168.1467 > C8H8O4 > 0.65 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.1691 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 1047 > 152.1473 > C8H8O3 > 1.96 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.2341 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1048 > 151.1626 > C8H9NO2 > 0.87 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.1691 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 1049 > 261.0597 > C8H8INO > 2.46 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.2858 -1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 0.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 M END > 1050 > 136.1479 > C8H8O2 > 1.59 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.6495 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 1051 > 151.1626 > C8H9NO2 > 0.86 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.6495 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 1052 > 152.1473 > C8H8O3 > 1.96 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.5196 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -1.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 1.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 M END > 1053 > 151.1626 > C8H9NO2 > 1.03 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.8250 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5231 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 1054 > 200.212 > C8H8O4S > 0.67 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.6495 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.8375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 1055 > 168.213 > C8H8O2S > 2.74 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.2091 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -2.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -1.4596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.8404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 2.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 2.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 1056 > 180.1607 > C8H8N2O3 > 1.66 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.5954 -2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.7188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 2.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 2.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 1057 > 167.162 > C8H9NO3 > 2.53 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 1058 > 151.229 > C8H9NS > 1.71 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.5196 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -1.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 -0.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 8 11 2 0 0 0 0 3 11 1 0 0 0 0 M END > 1059 > 152.1473 > C8H8O3 > 1.31 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 0.9350 -0.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 -0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 0.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 1.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 2.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 1.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 0.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -1.2117 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 0.4383 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 -0.3867 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 -1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 -1.2117 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 -0.7992 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 -2.0367 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > 1060 > 244.1338 > C9H6F6O > 3.41 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 0.9822 -1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7273 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7273 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9822 1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1061 > 146.1427 > C9H6O2 > 0.61 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 1062 > 144.1732 > C9H8N2 > 1.87 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 1063 > 163.604 > C9H6ClN > 2.71 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.8931 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -2.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -0.3781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 3 0 0 0 0 M END > 1064 > 161.1574 > C9H7NO2 > 1.33 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 1065 > 144.1732 > C9H8N2 > 1.61 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 1066 > 138.1638 > C8H10O2 > 1.16 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 1067 > 145.158 > C9H7NO > 1.26 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 1068 > 137.179 > C8H11NO > 0.58 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 1069 > 136.1943 > C8H12N2 > 0.49 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 1070 > 137.179 > C8H11NO > 0.6 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 1071 > 136.1943 > C8H12N2 > 0.44 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 1072 > 137.179 > C8H11NO > 0.58 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 1073 > 136.1943 > C8H12N2 > 0.4 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 0.7655 -1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -2.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 1.8636 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 0.4346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 1.5616 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > 1074 > 204.1459 > C9H7F3O2 > 2.62 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1075 > 281.992 > C8H12Cl4O2 > 3.15 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 1076 > 144.1732 > C9H8N2 > 1.63 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 1077 > 208.055 > C9H6BrN > 3.03 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -0.4593 -2.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -2.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 1.9152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 2.3277 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 M END > 1078 > 211.602 > C9H6ClNO3 > 1.56 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.4946 -2.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -2.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 -2.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -0.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 2.0942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > 1079 > 177.1568 > C9H7NO3 > 0.95 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 2.3083 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -1.0471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 M END > 1080 > 174.1561 > C9H6N2O2 > 1.97 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 2.2965 0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 1.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -0.9134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -1.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 4 14 1 0 0 0 0 M END > 1081 > 190.1555 > C9H6N2O3 > 0.56 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -0.3262 -1.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7387 -1.0499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 -1.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7387 -0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7387 1.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 1.4251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 2.2501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -1.0499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 -1.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -1.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 M END > 1082 > 235.1531 > C9H5N3O5 > 0.95 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -2.6057 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 M END > 1083 > 235.1531 > C9H5N3O5 > 0.9 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -0.0420 -2.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -1.7471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 -2.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 0.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 1.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 1.9654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 1.9654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 M END > 1084 > 235.1531 > C9H5N3O5 > 0.76 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 0.6495 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1085 > 144.1732 > C9H8N2 > 1.63 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 1086 > 179.603 > C9H6ClNO > 2.67 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 0.5954 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1087 > 179.603 > C9H6ClNO > 1.08 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.2198 -2.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -2.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 3.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > 1088 > 177.1568 > C9H7NO3 > 0.93 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 0.6495 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1089 > 145.158 > C9H7NO > 0.58 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -0.1649 -1.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -1.2058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -1.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 1.2692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 1090 > 174.1561 > C9H6N2O2 > 2.06 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 -0.2041 -1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -1.3554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 1.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 1.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 1091 > 190.1555 > C9H6N2O3 > 1.02 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -2.8423 -0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0653 -0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4366 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 0.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 0.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 -0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8029 -0.6266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 0.1504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 0.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 M END > 1092 > 138.2102 > C8H14N2 > 2.96 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 1093 > 121.1796 > C8H11N > 2.1 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -0.1649 -1.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -1.2058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -1.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 1.2692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 1094 > 174.1561 > C9H6N2O2 > 1.86 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 -0.1021 -1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -1.3554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 1.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 1.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 1095 > 190.1555 > C9H6N2O3 > 0.49 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 M END > 1096 > 144.1732 > C9H8N2 > 1.28 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 M END > 1097 > 208.055 > C9H6BrN > 2.83 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -2.1910 0.4950 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -1.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 1.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 M END > 1098 > 224.601 > C9H5ClN2O3 > 1.41 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 M END > 1099 > 163.604 > C9H6ClN > 2.73 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 2.4411 1.0656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -0.9969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 0.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 M END > 1100 > 155.1561 > C9H5N3 > 1.01 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 2.3083 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -1.0471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 1101 > 174.1561 > C9H6N2O2 > 1.84 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 2.3986 0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 1.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -0.9134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -1.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 M END > 1102 > 190.1555 > C9H6N2O3 > 0.39 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 1103 > 208.055 > C9H6BrN > 2.92 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 2.3083 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 M END > 1104 > 174.1561 > C9H6N2O2 > 1.82 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 2.3986 0.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 M END > 1105 > 190.1555 > C9H6N2O3 > 0.36 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 0.6495 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1106 > 144.1732 > C9H8N2 > 1.79 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 0.6495 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1107 > 163.604 > C9H6ClN > 2.33 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -0.8574 -1.8150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.8150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 1.4850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 M END > 1108 > 208.146 > C9H5FN2O3 > 1.0 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -0.1649 -1.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -1.2058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -1.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.3808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 1109 > 174.1561 > C9H6N2O2 > 1.4 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 -0.1021 -1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -1.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -0.2946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -1.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 M END > 1110 > 190.1555 > C9H6N2O3 > 0.04 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 0.6495 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1111 > 145.158 > C9H7NO > 2.0 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.2118 -1.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 -1.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -0.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 -1.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 -1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -0.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 0.9695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 2.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 0.9695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 -0.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 1112 > 184.1925 > C8H12N2O3 > 0.65 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 -1.4770 -1.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 -0.5637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 0.7712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 -0.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -0.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -1.5463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 -0.3088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -0.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 0.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 0.9287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1113 > 194.1906 > C8H10N4O2 > -0.07 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 1114 > 146.1427 > C9H6O2 > 1.39 $$$$ Marvin 02220813252D 10 11 0 0 0 0 999 V2000 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 M END > 1115 > 129.1586 > C9H7N > 2.08 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.5716 -1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 1116 > 137.179 > C8H11NO > 1.57 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 -0.8484 -2.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -2.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -1.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -0.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 1.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 1.8231 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 0.3941 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 0.6961 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 1.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 8 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 M END > 1117 > 236.1447 > C9H7F3O4 > 2.48 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 1.3396 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 2.3645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 0.9355 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > 1118 > 252.21 > C9H7F3O3S > 2.86 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.8931 -1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -2.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 1.7531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 3 0 0 0 0 M END > 1119 > 161.1574 > C9H7NO2 > 1.18 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.7145 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 1120 > 138.1638 > C8H10O2 > 1.98 $$$$ Marvin 02220813252D 18 18 0 0 0 0 999 V2000 -0.1985 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -3.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -0.6188 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0235 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 2.5707 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 1.1418 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 2.2687 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END > 1121 > 284.209 > C9H7F3O5S > 2.19 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.7145 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1122 > 185.243 > C8H11NO2S > 1.35 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 1.9542 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9818 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9818 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 -1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 1123 > 190.1522 > C10H6O4 > 0.65 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 0.8124 -1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8124 1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1124 > 161.1574 > C9H7NO2 > 0.58 $$$$ Marvin 02220813252D 11 10 0 0 0 0 999 V2000 -2.7929 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 0.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -0.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > 1125 > 158.2413 > C8H18N2O > 1.92 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -1.0003 -1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -0.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 M END > 1126 > 138.1638 > C8H10O2 > 2.21 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -0.7145 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 1127 > 138.1638 > C8H10O2 > 1.68 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 -1.0003 -1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 M END > 1128 > 138.1638 > C8H10O2 > 1.13 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -0.1905 -2.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -2.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0155 2.0350 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 2.0350 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 2.8600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > 1129 > 220.1453 > C9H7F3O3 > 2.36 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.2248 -1.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -2.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 1.7089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 1.7089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 2.5339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > 1130 > 204.1459 > C9H7F3O2 > 2.45 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5716 -2.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 2.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 1131 > 138.1638 > C8H10O2 > 1.81 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.6549 -2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 1.3406 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8845 1.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 2.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 M END > 1132 > 185.243 > C8H11NO2S > 1.31 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5716 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 M END > 1133 > 138.1638 > C8H10O2 > 1.1 $$$$ Marvin 02220813252D 10 11 0 0 0 0 999 V2000 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 M END > 1134 > 129.1586 > C9H7N > 2.03 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 0.6495 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1135 > 145.158 > C9H7NO > 0.36 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -1.2248 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -2.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -0.5893 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 -0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 2.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 M END > 1136 > 214.242 > C8H10N2O3S > 0.96 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.2198 -2.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -2.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -0.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 1.9038 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 7 13 1 0 0 0 0 M END > 1137 > 198.649 > C9H11ClN2O > 2.0 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.3298 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.8721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.6346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 2.6654 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 M END > 1138 > 243.1 > C9H11BrN2O > 2.19 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.3298 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.8721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.6346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 2.6654 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 M END > 1139 > 198.649 > C9H11ClN2O > 1.94 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -0.2858 -2.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -2.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -1.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -1.0450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 2.2550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 2.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 2.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 M END > 1140 > 209.2019 > C9H11N3O3 > 1.51 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.3572 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1141 > 164.2044 > C9H12N2O > 1.04 $$$$ Marvin 02220813252D 10 11 0 0 0 0 999 V2000 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 1142 > 133.1903 > C9H11N > 2.29 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.1312 -2.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -1.7531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1143 > 164.2044 > C9H12N2O > 1.02 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 0.3271 -1.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 -1.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 -1.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 -0.2390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 0.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 1.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1605 0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1605 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 -0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 1.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1144 > 161.2037 > C9H11N3 > 1.98 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.8444 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -2.5875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1145 > 163.239 > C9H9NS > 3.46 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.9526 -2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.5813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.3437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 2.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1146 > 164.2044 > C9H12N2O > 1.65 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.8065 -1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 -1.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 -0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 -0.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 0.4570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 1.1244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 0.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 -0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 0.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1147 > 161.2037 > C9H11N3 > 2.13 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.8244 -2.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.8404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -0.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -0.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > 1148 > 176.172 > C9H8N2O2 > 0.86 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 1.6169 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 -2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5664 -0.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 -0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -0.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 -2.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 0.3976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 1.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 2.0476 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8155 1.6351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8155 0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 0.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 1149 > 307.098 > C9H11BrN2O5 > -0.29 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 1.6169 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 -2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5664 -0.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 -0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -0.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 -2.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 0.3976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 1.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 2.0476 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8155 1.6351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8155 0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 0.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 1150 > 246.1924 > C9H11FN2O5 > -1.38 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.8793 -2.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -0.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 1.4913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -0.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 0.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 1151 > 181.1885 > C9H11NO3 > 0.16 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -1.6488 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 M END > 1152 > 182.1733 > C9H10O4 > 0.98 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -1.3740 -2.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -1.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -0.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -0.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 0.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 1153 > 181.1885 > C9H11NO3 > 0.81 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -1.3694 -1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -1.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -0.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 -0.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 M END > 1154 > 166.1739 > C9H10O3 > 1.38 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 M END > 1155 > 160.1726 > C9H8N2O > 2.31 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.3099 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 1156 > 165.1891 > C9H11NO2 > 0.66 $$$$ Marvin 02220813252D 10 11 0 0 0 0 999 V2000 2.0299 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 1157 > 131.1745 > C9H9N > 2.53 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.3740 -2.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -1.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -0.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -0.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 0.1587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 1158 > 197.254 > C9H11NO2S > 1.51 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 M END > 1159 > 176.238 > C9H8N2S > 2.79 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.6887 -2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1160 > 163.239 > C9H9NS > 3.47 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.0659 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1161 > 144.1732 > C9H8N2 > 1.88 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.8244 -2.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -2.1577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -0.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 1.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > 1162 > 176.172 > C9H8N2O2 > 0.97 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 1163 > 179.1727 > C9H9NO3 > 2.37 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 7 13 2 0 0 0 0 3 13 1 0 0 0 0 M END > 1164 > 182.1733 > C9H10O4 > 1.38 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.8244 -2.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -2.0942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -0.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 1.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 1165 > 181.1885 > C9H11NO3 > 1.3 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.0717 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.1687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 M END > 1166 > 165.1891 > C9H11NO2 > 1.28 $$$$ Marvin 02220813252D 10 11 0 0 0 0 999 V2000 1.0804 -1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 -0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 0.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 1167 > 131.1745 > C9H9N > 2.6 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.9053 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 1168 > 160.1726 > C9H8N2O > 0.69 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 7 13 2 0 0 0 0 3 13 1 0 0 0 0 M END > 1169 > 198.239 > C9H10O3S > 1.9 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 1.9053 -1.7050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -2.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.7050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 2.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 9 15 2 0 0 0 0 5 15 1 0 0 0 0 M END > 1170 > 210.1867 > C9H10N2O4 > 0.26 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 0.5954 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1171 > 160.1726 > C9H8N2O > 0.05 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.4397 -2.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -2.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 2.1577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 2.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 2.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 1172 > 179.1727 > C9H9NO3 > 2.2 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.4397 -2.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -2.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 0.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 2.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 2.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 2.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 M END > 1173 > 182.1733 > C9H10O4 > 1.23 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.4168 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -2.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 1.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 2.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 M END > 1174 > 166.1739 > C9H10O3 > 1.54 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.0442 -2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -2.2846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 2.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 2.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 1175 > 181.1885 > C9H11NO3 > 1.2 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.0442 -2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -2.2846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 2.2529 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 2.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 1176 > 197.254 > C9H11NO2S > 1.92 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.6221 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 M END > 1177 > 146.1891 > C9H10N2 > 2.35 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 0.6495 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1178 > 144.1732 > C9H8N2 > 1.16 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.6221 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -0.8924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 M END > 1179 > 147.1739 > C9H9NO > 2.06 $$$$ Marvin 02220813252D 10 11 0 0 0 0 999 V2000 1.7843 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -0.7499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6287 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 0.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 M END > 1180 > 131.1745 > C9H9N > 2.68 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 0.6495 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1181 > 144.1732 > C9H8N2 > 2.04 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 1.3353 -1.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -1.1196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 -1.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -1.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.2946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 1182 > 208.237 > C9H8N2O2S > 0.36 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.0992 -2.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -2.3163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -1.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -1.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 2.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 3.0462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > 1183 > 176.172 > C9H8N2O2 > 0.95 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.8561 -0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 -1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 -2.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 -0.8018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 0.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 0.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -0.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 0.4357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 1184 > 180.1574 > C9H8O4 > 1.23 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 0.5001 -2.6813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 1185 > 131.1745 > C9H9N > 1.7 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 2.3986 -0.0787 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 -0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 -0.9037 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 -1.2057 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 0.2233 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4467 0.2233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 0.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 1.6753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 -0.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 -0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -0.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 -0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -1.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 1186 > 300.589 > C9H8Cl3NO2S > 2.35 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.9526 -2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.3437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 2.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1187 > 165.1891 > C9H11NO2 > 2.3 $$$$ Marvin 02220813252D 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END > 1188 > 246.0881 > C9H11I > 3.9 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 0.1531 -2.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -2.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -0.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 1189 > 196.1568 > C9H8O5 > 1.11 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.8244 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 1190 > 180.1574 > C9H8O4 > 1.14 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -1.1312 -1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -1.4094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 1.8906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > 1191 > 164.2044 > C9H12N2O > 0.95 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.1312 -2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -1.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 2 0 0 0 0 3 12 1 0 0 0 0 M END > 1192 > 166.1739 > C9H10O3 > 1.5 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.8335 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 6 12 2 0 0 0 0 2 12 1 0 0 0 0 M END > 1193 > 166.1739 > C9H10O3 > 1.78 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -3.2966 0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6134 -0.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8713 0.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 -0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 -1.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 0.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 -0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 -0.0351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -1.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 0.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 1.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 1194 > 197.1879 > C9H11NO4 > 0.41 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.8561 -0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 -1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 -2.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 -0.8018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 0.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 0.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -0.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 0.4357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 1195 > 179.1727 > C9H9NO3 > 1.88 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 -0.7794 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 1196 > 150.1745 > C9H10O2 > 2.54 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.3694 -1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 -1.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 -0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -0.3781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 -0.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > 1197 > 165.1891 > C9H11NO2 > 0.98 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -1.0717 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 M END > 1198 > 166.1739 > C9H10O3 > 1.98 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.1908 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 1199 > 165.1891 > C9H11NO2 > 1.46 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.2091 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -2.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -1.4596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 2.2529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 2.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 1200 > 178.1879 > C9H10N2O2 > 0.01 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.2091 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -2.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -1.4596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 2.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 2.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 1201 > 179.1727 > C9H9NO3 > 1.31 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.8335 -2.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -2.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.5813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 2.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 M END > 1202 > 163.1733 > C9H9NO2 > 0.94 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > 1203 > 164.2044 > C9H12N2O > 1.14 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.5954 -2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 2.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 2.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > 1204 > 165.1891 > C9H11NO2 > 1.3 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.2748 -2.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -2.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -2.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -0.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 2.7923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 1205 > 180.1574 > C9H8O4 > 0.79 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.3572 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1206 > 165.1891 > C9H11NO2 > 1.69 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.2503 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -1.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -1.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 2.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 1207 > 166.1739 > C9H10O3 > 2.43 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.6495 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > 1208 > 150.1745 > C9H10O2 > 2.04 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.4168 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -2.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 1.2719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 2.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 M END > 1209 > 165.1891 > C9H11NO2 > 1.14 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 0.6495 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 1210 > 150.1745 > C9H10O2 > 1.74 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.4168 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -2.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 1.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 2.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 M END > 1211 > 166.1739 > C9H10O3 > 1.42 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 -0.2382 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 M END > 1212 > 166.1739 > C9H10O3 > 1.86 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.0717 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 1213 > 165.1891 > C9H11NO2 > 1.66 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 -0.4132 -3.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 -2.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 -1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 -0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 -0.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1277 -0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1277 -1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 0.2771 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 0.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 0.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 1.1021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 1.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 1.1790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 1.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 2.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 2.3350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 M END > 1214 > 255.317 > C9H9N3O2S2 > 0.05 $$$$ Marvin 02220813252D 18 18 0 0 0 0 999 V2000 -1.7068 -3.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 -2.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 -1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 -1.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 -0.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 -0.1604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 0.6646 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 3.1396 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 2.3146 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 -1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -2.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 8 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 3 0 0 0 0 M END > 1215 > 306.533 > C10H6Cl3N3O2 > 5.15 $$$$ Marvin 02220813252D 20 20 0 0 0 0 999 V2000 -0.6787 -1.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -2.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -3.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 -1.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 -2.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 -2.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 -1.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -0.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 0.2269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -0.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1077 0.6394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 2.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 3.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 3.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 M END > 1216 > 277.1931 > C10H7N5O5 > 3.41 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 -0.4912 -3.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 -2.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -2.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 -1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 -2.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 0.0258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 0.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 1.2633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 1.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 2.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 2.9133 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 1.6758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 2.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 1217 > 249.695 > C9H16ClN3O3 > 1.05 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 1.6195 -2.6950 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -1.0450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -2.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 0.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 0.1925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 M END > 1218 > 233.695 > C9H16ClN3O2 > 2.83 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -0.9050 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 3 0 0 0 0 M END > 1219 > 221.643 > C10H8ClN3O > 4.01 $$$$ Marvin 02220813252D 19 19 0 0 0 0 999 V2000 0.7897 -0.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 -0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 0.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 3.0178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 3.4303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 3.4303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 -1.5197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 -1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -1.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 -2.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6147 -2.7572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0353 -2.7572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 -3.5822 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M END > 1220 > 278.1847 > C10H9F3N2O4 > 1.46 $$$$ Marvin 02220813252D 18 18 0 0 0 0 999 V2000 1.7068 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 -2.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 -1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -1.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 -1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 -0.6646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -0.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 2.2229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 2.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 3.0479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 2.2229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 -2.3146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 8 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 3 0 0 0 0 M END > 1221 > 306.533 > C10H6Cl3N3O2 > 5.22 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 -0.8931 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -2.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 2.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 2.9906 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 2.1656 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -2.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 7 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 3 0 0 0 0 M END > 1222 > 256.088 > C10H7Cl2N3O > 4.56 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 -0.9824 -1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -2.7328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 -1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -2.3203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 -0.6703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -0.2578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 2.2172 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 2.2172 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 9 16 1 0 0 0 0 M END > 1223 > 256.088 > C10H7Cl2N3O > 4.68 $$$$ Marvin 02220813252D 17 17 0 0 0 0 999 V2000 1.6811 -2.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -2.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 -1.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -1.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 -2.1353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -0.4853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -0.0728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 2.4022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 2.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 2.4022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 10 17 1 0 0 0 0 M END > 1224 > 272.087 > C10H7Cl2N3O2 > 4.5 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 -0.8484 -2.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -2.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -1.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -0.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 0.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 2.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 2.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 2.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 2.5523 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 -1.9852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 8 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 3 0 0 0 0 M END > 1225 > 237.642 > C10H8ClN3O2 > 3.56 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -0.9050 -1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -2.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -0.5225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -0.1100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 2.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 2.3650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 -2.1725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 7 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 3 0 0 0 0 M END > 1226 > 221.643 > C10H8ClN3O > 3.91 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -1.0003 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -2.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.5775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.1650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 3.1350 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 -2.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 3 0 0 0 0 M END > 1227 > 221.643 > C10H8ClN3O > 4.13 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.1908 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 1228 > 168.1898 > C9H12O3 > 1.53 $$$$ Marvin 02220813252D 12 11 0 0 0 0 999 V2000 3.5803 -0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 -0.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 0.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 -0.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 0.1912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1104 -0.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 0.3551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4353 0.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0977 0.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 0.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 1229 > 172.2679 > C9H20N2O > 1.4 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 0.5954 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1230 > 158.1534 > C10H6O2 > 1.78 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 1.9236 0.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 1.3010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 M END > 1231 > 173.1681 > C10H7NO2 > 2.58 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -0.9526 -2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -2.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.1650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 -1.8150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 3 0 0 0 0 M END > 1232 > 203.1974 > C10H9N3O2 > 2.59 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.7743 -1.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 -0.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 -1.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 -0.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 0.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 1.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 0.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 0.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7446 1.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 -0.1749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 -0.5874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 -0.1749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 1233 > 170.252 > C9H18N2O > 2.49 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 1.8686 -0.7615 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 1234 > 192.599 > C10H5ClO2 > 2.15 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 1.7351 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 1235 > 207.613 > C10H6ClNO2 > 2.12 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 1.8686 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 1236 > 174.1528 > C10H6O3 > 1.38 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 2.0243 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 M END > 1237 > 159.1846 > C10H9NO > 2.33 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 1.8100 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 1.0450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -1.4300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 -1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 M END > 1238 > 204.1821 > C10H8N2O3 > 1.25 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 1239 > 143.1852 > C10H9N > 2.59 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 0.4100 -2.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 -1.8662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -2.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 -1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -0.6287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5534 0.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 -0.6287 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3907 1.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 1.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6102 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 0.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4307 0.8001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7662 0.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 1.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 M END > 1240 > 267.261 > C10H9N3O4S > 0.55 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 0.2748 -1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 -0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4182 -0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 1241 > 173.1681 > C10H7NO2 > 2.57 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 0.2031 -1.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 -1.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 -1.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 0.1648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 0.8322 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 1.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 1.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 -0.6602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7134 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7134 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 1242 > 210.253 > C9H10N2O2S > 1.98 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -0.6192 -2.1725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 -2.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 -0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 1.9525 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 0.3025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 -0.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > 1243 > 208.1891 > C10H9FN2O2 > 0.1 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 1.4289 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4850 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 1244 > 228.315 > C9H16N4OS > 2.06 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 1.8100 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -1.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 1.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 M END > 1245 > 204.1821 > C10H8N2O3 > 1.06 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 0.6668 -2.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -2.2825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -1.0450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -0.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 0.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 -1.0450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 1246 > 228.315 > C9H16N4OS > 1.85 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 1.4289 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 1247 > 228.315 > C9H16N4OS > 2.12 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -2.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1248 > 151.2056 > C9H13NO > 0.86 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -2.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1249 > 150.2209 > C9H14N2 > 0.86 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -2.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1250 > 151.2056 > C9H13NO > 0.92 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -2.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1251 > 150.2209 > C9H14N2 > 0.88 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -2.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1252 > 150.2209 > C9H14N2 > 0.86 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.0392 -2.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1253 > 151.2056 > C9H13NO > 0.9 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 1.2860 -1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9843 -0.0270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 1.4020 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 1.1000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > 1254 > 213.1559 > C10H6F3NO > 2.02 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 1255 > 159.1846 > C10H9NO > 2.36 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -0.7694 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -1.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 1.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 1256 > 175.184 > C10H9NO2 > 1.59 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 0.7655 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8845 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 -2.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 1.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 1.9594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 2.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 1257 > 170.252 > C9H18N2O > 1.96 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -0.1271 -1.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4336 -0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 -1.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 -1.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 -0.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 1.1143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 1.1143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2391 -0.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 1258 > 196.2032 > C9H12N2O3 > 0.95 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 0.5954 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1259 > 159.1846 > C10H9NO > 2.37 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 1.2091 -1.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 1.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 1260 > 175.184 > C10H9NO2 > 2.06 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -0.8574 -1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 1.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 2.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.2650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -1.6775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.6775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 M END > 1261 > 204.1821 > C10H8N2O3 > 1.36 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 M END > 1262 > 158.1998 > C10H10N2 > 2.29 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 M END > 1263 > 159.1846 > C10H9NO > 2.2 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -2.1910 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -1.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 1.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 M END > 1264 > 204.1821 > C10H8N2O3 > 1.43 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 M END > 1265 > 143.1852 > C10H9N > 2.57 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -2.1910 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 1.0450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -1.4300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 M END > 1266 > 204.1821 > C10H8N2O3 > 1.42 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 1.9486 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 1267 > 143.1852 > C10H9N > 2.47 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 M END > 1268 > 159.1846 > C10H9NO > 2.37 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 1.0675 1.2743 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 -0.1546 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 0.9723 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 0.5598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 M END > 1269 > 197.1565 > C10H6F3N > 3.02 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 1.2503 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1270 > 159.1846 > C10H9NO > 1.84 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -0.8574 -1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.8150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 1.4850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 M END > 1271 > 204.1821 > C10H8N2O3 > 1.59 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 0.6495 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1272 > 143.1852 > C10H9N > 2.6 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 1.3353 -1.1196 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 -1.1196 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -1.9446 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.2946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 1273 > 197.1565 > C10H6F3N > 2.5 $$$$ Marvin 02220813252D 13 12 0 0 0 0 999 V2000 2.0308 2.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4433 1.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 1.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0308 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0317 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 -0.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2692 -0.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 -1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 -1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 -0.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 -2.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 1274 > 188.2209 > C9H16O4 > 1.57 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.6671 -0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -2.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 3 0 0 0 0 M END > 1275 > 154.168 > C10H6N2 > 2.12 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.6076 -1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 2.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.8219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1276 > 164.2044 > C9H12N2O > -0.08 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.6076 -1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 2.2344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1277 > 164.2044 > C9H12N2O > -0.09 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 0.6595 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 7 13 1 0 0 0 0 M END > 1278 > 176.1687 > C10H8O3 > 1.58 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 1.9418 -0.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 -1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6447 -1.9086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 -0.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8128 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 1.1670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 0.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 0.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 0.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 0.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 1279 > 175.184 > C10H9NO2 > 1.41 $$$$ Marvin 02220813252D 15 14 0 0 0 0 999 V2000 2.8858 -0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1063 -0.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 -0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 -0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 0.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 0.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 1.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 1.8993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 1.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 -0.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 -0.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 -0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 -1.2495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 0.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > 1280 > 218.2502 > C9H18N2O4 > 0.7 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.1042 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 1281 > 151.2056 > C9H13NO > 1.63 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 1.2860 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -2.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.7600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -1.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.9525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 1.9525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 1.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 2.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 M END > 1282 > 228.268 > C9H12N2O3S > 0.03 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.0992 -3.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -2.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -2.1260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 3.2365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > 1283 > 172.1833 > C10H8N2O > 1.58 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 0.3882 -1.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1952 -1.4433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 -2.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 -0.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 0.4212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 0.0087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 0.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 0.7232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 1.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 1.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7473 0.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 M END > 1284 > 226.2325 > C9H14N4O3 > 0.07 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 0.4763 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1285 > 159.1846 > C10H9NO > 1.45 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 0.5954 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1286 > 159.1846 > C10H9NO > 0.44 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -1.1227 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 1287 > 198.2191 > C9H14N2O3 > 1.1 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.2990 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 1288 > 152.1904 > C9H12O2 > 2.09 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.0717 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1289 > 168.1898 > C9H12O3 > 0.7 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.6046 -2.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 -2.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 1.5865 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9349 1.5865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 2.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 M END > 1290 > 199.27 > C9H13NO2S > 1.64 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 0.4485 -0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 -1.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 -1.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 -1.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 -1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 0.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 2.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 0.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4072 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 1291 > 198.2191 > C9H14N2O3 > 0.97 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 2.5890 -1.0737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 -1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -2.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -1.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -0.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0868 0.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 0.8930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0868 1.5604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 1.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 1.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > 1292 > 204.2285 > C10H12N4O > 0.37 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 0.1340 -2.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -2.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 -2.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -1.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 -0.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -0.9539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 1.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 1.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 0.8066 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8825 2.2356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 1.9336 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > 1293 > 232.2023 > C10H11F3N2O > 2.36 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 -1.0320 1.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 1.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 0.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 0.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -0.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 -0.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 -1.0124 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -1.0124 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 -1.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8259 -0.5999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8259 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 0.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 0.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 7 18 1 0 0 0 0 M END > 1294 > 287.723 > C10H10ClN3O3S > 0.53 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -2.0958 1.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 0.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 0.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 0.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 0.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -0.8299 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 -1.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 -1.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 -0.4174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 0.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 0.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 0.8201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 5 15 1 0 0 0 0 M END > 1295 > 224.279 > C10H12N2O2S > 1.25 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 0.8863 -1.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 -0.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1163 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9413 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 0.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1296 > 145.201 > C10H11N > 2.82 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 1.9418 -0.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 -1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6447 -1.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 -0.1679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8128 0.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 1.1670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 0.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 0.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 0.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 0.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 1297 > 175.2303 > C10H13N3 > 2.31 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 2.9576 1.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4826 -0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 0.4476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 -0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -0.8873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 -1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2159 -0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2159 0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 M END > 1298 > 176.2151 > C10H12N2O > 1.25 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -1.4289 -1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 M END > 1299 > 179.2157 > C10H13NO2 > 1.06 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -1.3190 -2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -1.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 1300 > 179.2157 > C10H13NO2 > 1.95 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.1227 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -2.1804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 2.3571 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1301 > 213.661 > C10H12ClNO2 > 2.95 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -1.2091 -1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -2.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -1.1423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 2.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 5 13 1 0 0 0 0 M END > 1302 > 179.2157 > C10H13NO2 > 1.09 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -1.0992 -2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -1.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 1303 > 179.2157 > C10H13NO2 > 2.04 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -1.2091 -1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -2.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -1.0154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 2.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 1304 > 179.2157 > C10H13NO2 > 0.8 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 0.2041 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -1.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -0.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 0.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 1305 > 194.184 > C10H10O4 > 1.25 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -1.4800 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0924 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 M END > 1306 > 195.2151 > C10H13NO3 > 1.24 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -1.6488 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 M END > 1307 > 180.2005 > C10H12O3 > 2.65 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -1.5938 -1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -0.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 -0.3808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 M END > 1308 > 179.2157 > C10H13NO2 > 1.93 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.4946 -1.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 -1.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -1.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 -2.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 1309 > 177.1998 > C10H11NO2 > 2.86 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 0.9696 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -0.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 1.6795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -0.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 1310 > 195.2151 > C10H13NO3 > 0.7 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.9893 -2.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -2.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -0.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 1311 > 179.2157 > C10H13NO2 > 2.09 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.2091 -1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -2.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -1.2692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 2.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 5 13 1 0 0 0 0 M END > 1312 > 179.2157 > C10H13NO2 > 1.6 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.0992 -2.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -2.1260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -0.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 1313 > 179.2157 > C10H13NO2 > 2.23 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 10 16 2 0 0 0 0 5 16 1 0 0 0 0 M END > 1314 > 243.644 > C10H10ClNO4 > 0.67 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -0.0000 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 8 14 2 0 0 0 0 4 14 1 0 0 0 0 M END > 1315 > 194.184 > C10H10O4 > 0.98 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.4800 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -2.2688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 1316 > 193.1992 > C10H11NO3 > 0.9 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -0.7145 -1.7679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 1317 > 193.1992 > C10H11NO3 > 1.25 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 0.6192 -2.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 -2.3650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 -1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 -1.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 -1.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 2.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 0.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 1318 > 209.1986 > C10H11NO4 > 1.42 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.1738 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 8 14 2 0 0 0 0 4 14 1 0 0 0 0 M END > 1319 > 195.2151 > C10H13NO3 > 1.75 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.3298 -2.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 -0.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.6663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 1.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 8 13 2 0 0 0 0 3 13 1 0 0 0 0 M END > 1320 > 179.2157 > C10H13NO2 > 1.79 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.2641 -2.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 0.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 1.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 1.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 2.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 7 13 2 0 0 0 0 3 13 1 0 0 0 0 M END > 1321 > 179.2157 > C10H13NO2 > 2.2 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.4289 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.5321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 7 14 2 0 0 0 0 3 14 1 0 0 0 0 M END > 1322 > 195.2151 > C10H13NO3 > 1.6 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 0.9696 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -2.3866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 2.1509 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 M END > 1323 > 211.281 > C10H13NO2S > 2.47 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 0.8484 -2.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -2.3461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -1.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -1.1086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -0.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 -0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 0.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 -1.1086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -1.5211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 1.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 2.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 1.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 M END > 1324 > 234.278 > C10H10N4OS > 1.66 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -0.9186 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -2.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 2.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 2.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 M END > 1325 > 194.184 > C10H10O4 > 0.87 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.1227 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 1326 > 193.1992 > C10H11NO3 > 1.01 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 1.0955 -3.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -2.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 -1.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -1.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 1.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 2.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 2.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 3.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 1327 > 209.1986 > C10H11NO4 > 1.5 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -0.9186 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -2.1804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 2.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 2.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 2.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 M END > 1328 > 192.2145 > C10H12N2O2 > 2.67 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.3847 -3.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -1.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.5231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 2.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 M END > 1329 > 179.2157 > C10H13NO2 > 1.58 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.3847 -3.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -1.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 2.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 M END > 1330 > 180.2005 > C10H12O3 > 1.95 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 0.3062 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -2.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 2.5339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 M END > 1331 > 195.2151 > C10H13NO3 > 1.63 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.3298 -2.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -2.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 2.2846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 M END > 1332 > 179.2157 > C10H13NO2 > 2.23 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 0.3572 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.0920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 M END > 1333 > 195.2151 > C10H13NO3 > 1.53 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.6076 -1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 2.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1334 > 163.2163 > C10H13NO > 1.41 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 1.2057 -3.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 -2.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 -2.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 -1.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 -1.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 1.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 2.1914 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0483 2.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 2.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 3.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 M END > 1335 > 243.28 > C10H13NO4S > 1.75 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1336 > 162.2316 > C10H14N2 > 0.97 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 -1.7007 -0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 0.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 -0.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 -1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 -1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 -1.2965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8485 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 -0.1405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 0.0089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 1.1326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 1.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 0.7201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 1.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 12 1 0 0 0 0 3 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 M END > 1337 > 246.2254 > C10H10N6O2 > 0.85 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.4946 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > 1338 > 172.1833 > C10H8N2O > 1.5 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -0.5614 -2.0330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 0.4420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -0.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 1339 > 190.1986 > C10H10N2O2 > -0.13 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.8244 -2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -0.5394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 0.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -0.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 1.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 1340 > 177.1998 > C10H11NO2 > 2.86 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 0.1090 -2.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1348 -1.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 -0.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 -0.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 -0.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 0.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 0.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 1.2679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 1.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 2.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 1.2679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 0.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 0.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 1341 > 208.2139 > C10H12N2O3 > 1.07 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.0442 -2.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -1.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -1.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -0.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -0.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 1342 > 180.2005 > C10H12O3 > 0.91 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.2091 -2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -2.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.7298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 2.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 2.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 1343 > 179.2157 > C10H13NO2 > 0.64 $$$$ Marvin 02220813252D 11 11 0 0 0 0 999 V2000 1.6887 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1344 > 145.201 > C10H11N > 2.21 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 1.9053 -1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -2.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.7050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 2.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 9 15 2 0 0 0 0 5 15 1 0 0 0 0 M END > 1345 > 209.1986 > C10H11NO4 > 0.48 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 0.6124 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -2.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 1.2964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 M END > 1346 > 192.2145 > C10H12N2O2 > 0.5 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.5820 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -2.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -0.3830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 -0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 1347 > 193.1992 > C10H11NO3 > 0.82 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.2641 -2.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -1.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 0.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 1.3962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > 1348 > 179.2157 > C10H13NO2 > 1.0 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.2198 -2.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -2.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -0.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 1.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 7 13 1 0 0 0 0 M END > 1349 > 179.2157 > C10H13NO2 > 2.05 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.1908 -2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 1350 > 165.1891 > C9H11NO2 > 1.7 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.6488 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 -1.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 -2.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -1.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -0.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 1351 > 179.2157 > C10H13NO2 > 0.77 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 0.3062 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 1352 > 190.1986 > C10H10N2O2 > 0.08 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 -1.0717 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1353 > 163.2163 > C10H13NO > 1.36 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.4289 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > 1354 > 179.2157 > C10H13NO2 > 0.71 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -1.2091 -2.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 -1.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -1.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -0.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 2.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 M END > 1355 > 180.2005 > C10H12O3 > 2.08 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.2198 -2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -1.6817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 -2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 -0.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -0.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 2.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 M END > 1356 > 179.2157 > C10H13NO2 > 1.86 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.1908 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 1357 > 165.1891 > C9H11NO2 > 1.46 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 1.6195 -3.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -2.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -1.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 -1.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -0.6050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -0.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 3.1075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 M END > 1358 > 208.2139 > C10H12N2O3 > -0.23 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.1541 -3.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -0.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -0.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 1.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 2.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 M END > 1359 > 180.2005 > C10H12O3 > 3.04 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.4946 -2.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -2.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 1.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 1.5548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > 1360 > 179.2157 > C10H13NO2 > 0.96 $$$$ Marvin 02220813252D 17 17 0 0 0 0 999 V2000 1.6811 -3.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -3.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -2.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 -1.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -1.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -1.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -0.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 -1.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 0.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 1.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 0.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 2.6934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 3.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 3.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 M END > 1361 > 238.1968 > C10H10N2O5 > 0.98 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.3298 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.8721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 2.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 M END > 1362 > 179.2157 > C10H13NO2 > 2.03 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.0717 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 1363 > 165.1891 > C9H11NO2 > 1.66 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -0.5043 -3.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -2.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -1.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 -1.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 0.1456 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 0.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 0.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 0.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 0.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 2.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 M END > 1364 > 250.277 > C10H10N4O2S > -0.08 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -2.3960 -1.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 -0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 0.9154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 0.5798 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4003 1.3335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 -0.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 0.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 -0.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 -0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 -0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 -0.7624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 0.6854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 M END > 1365 > 253.278 > C10H11N3O3S > 0.88 $$$$ Marvin 02220813252D 19 19 0 0 0 0 999 V2000 -1.2409 -2.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 -2.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 -1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 -1.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 -1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 -2.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -0.3691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 0.0434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 2.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 2.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 2.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 1.5829 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 0.1540 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 0.4559 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M END > 1366 > 271.1953 > C11H8F3N3O2 > 3.72 $$$$ Marvin 02220813252D 19 19 0 0 0 0 999 V2000 -0.8649 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -2.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -2.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -1.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 -1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 -0.3691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 0.0434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 2.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 2.5184 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 2.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 3.3434 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 2.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 0.8684 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 -1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -2.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 3 0 0 0 0 M END > 1367 > 320.559 > C11H8Cl3N3O2 > 5.21 $$$$ Marvin 02220813252D 21 21 0 0 0 0 999 V2000 0.8846 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 -3.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 -2.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 -1.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 -2.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9733 -2.6321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 -0.9821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 -0.5696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 0.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5991 0.2554 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 1.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 0.2554 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 2.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 2.7304 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 2.7304 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 3.5554 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > 1368 > 340.085 > C11H6Cl2F3N3O2 > 4.36 $$$$ Marvin 02220813252D 20 20 0 0 0 0 999 V2000 -1.5004 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -2.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5004 -1.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -1.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3575 -2.4338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -0.7837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -0.3713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3575 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 0.4537 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3575 1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 1.3893 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 2.8182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5004 2.5162 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END > 1369 > 305.64 > C11H7ClF3N3O2 > 4.42 $$$$ Marvin 02220813252D 19 19 0 0 0 0 999 V2000 -1.5794 -1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -3.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 -2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 -2.6053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -0.9553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 -0.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 0.2822 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 1.2178 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4524 2.6467 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 2.3447 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M END > 1370 > 289.641 > C11H7ClF3N3O > 5.08 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 -0.4912 -3.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 -2.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -2.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 -1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 -2.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 0.0258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 0.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 1.2633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 1.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 2.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 2.9133 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 1.6758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 2.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 1371 > 247.722 > C10H18ClN3O2 > 3.3 $$$$ Marvin 02220813252D 22 22 0 0 0 0 999 V2000 1.8511 -3.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -2.8688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -2.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 -1.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 -1.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 -2.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 -2.4562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 -0.8063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 -0.3937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 0.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 1.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 2.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 1.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 2.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 1.3668 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 2.7957 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 2.4938 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 0.4313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -0.3937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 0.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 11 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 M END > 1372 > 316.1929 > C11H7F3N4O4 > 3.44 $$$$ Marvin 02220813252D 19 19 0 0 0 0 999 V2000 -0.5641 -3.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 -2.8224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 -1.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5794 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 -2.4099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -0.7599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 -0.3474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2785 2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 1.4132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.8421 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 2.5401 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M END > 1373 > 271.1953 > C11H8F3N3O2 > 3.78 $$$$ Marvin 02220813252D 19 19 0 0 0 0 999 V2000 -0.8649 -3.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -2.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -1.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 -1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 -0.4559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -0.0434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 2.4316 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 2.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 3.2566 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 2.4316 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 -1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -2.1059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 9 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 3 0 0 0 0 M END > 1374 > 320.559 > C11H8Cl3N3O2 > 5.04 $$$$ Marvin 02220813252D 18 18 0 0 0 0 999 V2000 -0.7939 -3.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 3.3917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 2.5667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -1.9708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 9 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 3 0 0 0 0 M END > 1375 > 286.114 > C11H9Cl2N3O2 > 4.66 $$$$ Marvin 02220813252D 18 18 0 0 0 0 999 V2000 -0.8732 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 -1.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 2.6125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 2.6125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 11 18 1 0 0 0 0 M END > 1376 > 286.114 > C11H9Cl2N3O2 > 3.82 $$$$ Marvin 02220813252D 17 17 0 0 0 0 999 V2000 -0.7985 -3.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -2.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 -2.1838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 -1.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -0.9463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 -0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 -0.1213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 0.2912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 2.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 2.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 2.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 2.7662 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -1.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -1.7713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 9 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 3 0 0 0 0 M END > 1377 > 251.669 > C11H10ClN3O2 > 3.94 $$$$ Marvin 02220813252D 20 20 0 0 0 0 999 V2000 2.7507 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 -2.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 -2.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 -2.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 -3.8156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 -1.7531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 -0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8216 -0.5156 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8216 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8216 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8216 2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 2.7844 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 2.7844 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8216 3.6094 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END > 1378 > 303.26 > C11H8F3N3O2S > 4.27 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 1.5993 -2.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -2.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 -2.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 -1.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 -1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 -0.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 -0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 0.5164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 1.1838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 1.8513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 2.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 M END > 1379 > 219.2398 > C11H13N3O2 > 0.93 $$$$ Marvin 02220813252D 20 20 0 0 0 0 999 V2000 1.4289 -3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.1763 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.4157 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.0132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2888 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END > 1380 > 305.64 > C11H7ClF3N3O2 > 4.66 $$$$ Marvin 02220813252D 17 17 0 0 0 0 999 V2000 -0.8406 -2.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -2.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -1.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 -0.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -0.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 3.2757 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 -2.0868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 3 0 0 0 0 M END > 1381 > 251.669 > C11H10ClN3O2 > 4.28 $$$$ Marvin 02220813252D 20 20 0 0 0 0 999 V2000 -1.2146 -3.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -2.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 -1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -2.5575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -0.9075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 2.8050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 2.6945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 1.2655 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 2.3925 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END > 1382 > 305.64 > C11H7ClF3N3O2 > 3.83 $$$$ Marvin 02220813252D 19 19 0 0 0 0 999 V2000 1.4665 -1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 -1.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -2.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -2.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -3.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -3.9079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -1.8454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -1.0204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -0.6079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 1.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 2.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 2.6921 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1481 2.6921 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 3.5171 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M END > 1383 > 287.261 > C11H8F3N3OS > 5.04 $$$$ Marvin 02220813252D 22 22 0 0 0 0 999 V2000 -0.8769 -3.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 -3.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 -2.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 -2.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 -2.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2666 -2.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 -3.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 -1.4813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 -1.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 -0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 1.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 2.2313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 2.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6626 2.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 3.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 3.0562 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6626 3.0563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 3.8813 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > 1384 > 335.259 > C11H8F3N3O4S > 4.22 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.3298 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.8721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.6346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 2.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 M END > 1385 > 178.231 > C10H14N2O > 1.98 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -1.2647 -2.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 -1.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2647 -0.6301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -1.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -0.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9248 1.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 1.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 1.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 1.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 1386 > 175.227 > C11H13NO > 1.43 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -0.5917 -2.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -1.7124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 -2.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -0.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 -0.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 -0.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 1.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 1.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 -0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 0.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > 1387 > 207.2258 > C11H13NO3 > 0.93 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 1.6488 2.0942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 0.4442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 -1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 -0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 -0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 M END > 1388 > 185.245 > C11H7NS > 4.34 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 1.7351 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 1389 > 188.1794 > C11H8O3 > 1.2 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1390 > 155.1959 > C11H9N > 2.63 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 1.7702 -3.0915 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 -2.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 -1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 -1.3759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 -1.8176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 -2.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 -0.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -0.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 -0.0840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 0.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 1.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 2.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 1.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 2.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 M END > 1391 > 259.733 > C11H18ClN3O2 > 2.98 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -1.3190 -1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -0.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -1.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 -0.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 M END > 1392 > 182.2164 > C10H14O3 > 1.41 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.4800 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -2.2688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 1393 > 194.2304 > C10H14N2O2 > 1.43 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 0.5103 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6537 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 2 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1394 > 260.128 > C10H14BrNO2 > 2.03 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -0.6192 -2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 -2.0900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 -2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 -1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 -0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 -0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 2.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 1.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > 1395 > 207.2258 > C11H13NO3 > 1.18 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -0.0000 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 8 14 2 0 0 0 0 4 14 1 0 0 0 0 M END > 1396 > 194.2271 > C11H14O3 > 2.59 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 0.7621 -2.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 -1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 0.7150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 1.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 0.7150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 1.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > 1397 > 204.2252 > C11H12N2O2 > 0.4 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -0.5464 -2.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -2.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 -2.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -1.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 -0.9463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 -0.1213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 1.1162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 2.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 2.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 2.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 -0.1213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 0.2912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 -0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 -1.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 1398 > 239.2743 > C10H17N5O2 > 0.49 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 1.1908 -2.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -2.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 2.0075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 2.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 2 0 0 0 0 5 15 1 0 0 0 0 M END > 1399 > 207.2258 > C11H13NO3 > 1.49 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.3269 -3.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 0.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 1.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 2.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 8 14 2 0 0 0 0 4 14 1 0 0 0 0 M END > 1400 > 194.2271 > C11H14O3 > 2.71 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -0.7694 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 1.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 1401 > 173.2111 > C11H11NO > 2.71 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 -0.0000 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.1786 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 8 14 1 0 0 0 0 M END > 1402 > 205.64 > C11H8ClNO > 2.62 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -0.9186 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 2.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 2.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 M END > 1403 > 194.2271 > C11H14O3 > 2.69 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 1.2758 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 -1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1531 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1531 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 1.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 M END > 1404 > 189.2105 > C11H11NO2 > 2.75 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 0.6634 -2.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -2.4455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -1.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 1405 > 190.2417 > C11H14N2O > 2.59 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1406 > 155.1959 > C11H9N > 2.45 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 0.3811 -3.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -1.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 -2.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 1.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 1.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 2.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 3.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 M END > 1407 > 207.2258 > C11H13NO3 > 1.55 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.6076 -2.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1408 > 165.2322 > C10H15NO > 1.28 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.6076 -2.9906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1409 > 164.2474 > C10H16N2 > 1.32 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.6076 -2.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.9594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1410 > 165.2322 > C10H15NO > 1.41 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.6076 -2.9906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.9594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1411 > 164.2474 > C10H16N2 > 1.41 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.6076 -2.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 2.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1412 > 165.2322 > C10H15NO > 1.39 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.6076 -2.9906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 2.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1413 > 164.2474 > C10H16N2 > 1.4 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -0.4956 -2.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 -2.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -1.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3819 -0.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 0.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 -0.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 -0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 0.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 1.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 1.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 2.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 1.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 0.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 1414 > 212.2456 > C10H16N2O3 > 1.89 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 1.3909 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 -0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 1.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 1.4850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9534 0.8175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 -0.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 -0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6038 -1.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -1.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -1.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > 1415 > 204.2252 > C11H12N2O2 > 1.53 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -2.0885 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 1416 > 172.18 > C11H8O2 > 2.1 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 2.3083 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 M END > 1417 > 172.2264 > C11H12N2 > 2.71 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -1.0992 -0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 -0.0635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -2.5385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 9 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > 1418 > 168.1946 > C11H8N2 > 2.1 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 -1.2327 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 -0.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 0.2196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 1.5295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 -0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 -1.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0555 -1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8092 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8954 -0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 1419 > 188.2258 > C11H12N2O > 0.23 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 0.1475 -1.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 -0.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6731 -0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 -1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 -0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1537 1.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 0.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 1.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 1420 > 166.217 > C10H14O2 > 1.52 $$$$ Marvin 02220813252D 20 20 0 0 0 0 999 V2000 1.5361 -0.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -0.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 -0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 -1.5881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 -1.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 -3.2381 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 -3.2381 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 -0.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 -0.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 0.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 2.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 0.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 2.9494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 3.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 3.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 M END > 1421 > 323.129 > C11H12Cl2N2O5 > 1.14 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.1649 -2.7606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -2.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 2.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 1.3644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 1422 > 178.231 > C10H14N2O > 0.39 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.1649 -2.7606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -2.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 2.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 2.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 1423 > 178.231 > C10H14N2O > 0.4 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 0.1649 -2.7606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -2.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 2.6019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 1424 > 178.231 > C10H14N2O > 0.42 $$$$ Marvin 02220813252D 20 20 0 0 0 0 999 V2000 1.5361 -0.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -0.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 -0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 -1.5881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 -1.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 -3.2381 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 -3.2381 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 -0.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 -0.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 0.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 2.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 0.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 2.9494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 3.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 3.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 M END > 1425 > 290.2202 > C11H12F2N2O5 > 0.42 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.1312 -2.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -1.7531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1426 > 165.2322 > C10H15NO > 1.56 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -1.1541 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 -1.4279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -2.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 1.0471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 1427 > 178.231 > C10H14N2O > -0.01 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 2.7464 -0.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7464 1.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 -0.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2714 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 0.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 -0.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7127 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4271 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4271 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7127 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 M END > 1428 > 192.2112 > C11H12O3 > 2.33 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 1.8137 -1.9990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 1429 > 185.245 > C11H7NS > 4.34 $$$$ Marvin 02220813252D 19 20 0 0 0 0 999 V2000 -2.6699 -2.2362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 -1.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 -2.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 -1.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 -0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 -0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 -0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -0.5862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 -1.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 0.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 -0.1737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 1.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 0.6513 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 1.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 2.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 3.1263 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 1.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 1.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 M END > 1430 > 407.081 > C11H9Br2N3O2S > 2.74 $$$$ Marvin 02220813252D 19 20 0 0 0 0 999 V2000 -2.6699 -2.2362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 -1.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 -2.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 -1.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 -0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 -0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 -0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -0.5862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 -1.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 0.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 -0.1737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 1.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 0.6513 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 1.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 2.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 3.1263 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 1.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 1.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 M END > 1431 > 318.179 > C11H9Cl2N3O2S > 1.97 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 -0.5557 -3.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.1375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2693 0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.1375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 2.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 M END > 1432 > 328.185 > C11H10BrN3O2S > 1.24 $$$$ Marvin 02220813252D 11 12 0 0 0 0 999 V2000 0.1795 -1.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 -1.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 -0.8075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 -1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 0.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2217 1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5853 1.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1373 1.1882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 0.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1433 > 148.205 > C9H12N2 > 1.17 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 -2.9917 0.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9327 0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 -0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 -0.2492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5664 1.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 -0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0821 0.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 -0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 -0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 -0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 -0.0836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 0.6921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3258 -0.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 M END > 1434 > 224.2133 > C10H12N2O4 > 1.34 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 1.6004 0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 -0.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 -0.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 -0.7754 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 -1.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6649 -1.1879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6649 -2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 -0.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 0.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 2.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4785 1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4785 0.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > 1435 > 230.1975 > C10H15O4P > 1.64 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.2248 -3.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.8268 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 1.8268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 2.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 M END > 1436 > 213.297 > C10H15NO2S > 2.45 $$$$ Marvin 02220813252D 18 18 0 0 0 0 999 V2000 1.7277 0.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 -0.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 -1.3107 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 -2.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -1.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -2.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 -2.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -0.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 1.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 2.4018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 2.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 2.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 M END > 1437 > 275.195 > C10H14NO6P > 1.69 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 -1.9053 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.5958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 1.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 -0.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 M END > 1438 > 264.304 > C11H12N4O2S > 0.14 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -0.5043 -3.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -2.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -1.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 -1.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 0.1456 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 0.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 0.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 0.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 0.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 2.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 M END > 1439 > 250.277 > C10H10N4O2S > 0.34 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -0.5043 -3.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -2.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -1.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 -1.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 0.1456 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 0.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 0.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 0.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 0.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 M END > 1440 > 249.289 > C11H11N3O2S > 0.0 $$$$ Marvin 02220813252D 21 21 0 0 0 0 999 V2000 1.4970 -0.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -1.4536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 -1.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -1.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 -2.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 -2.6911 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 -2.6911 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 -3.5161 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 -0.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 1.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 2.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 1.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 3.0839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 3.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 3.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 M END > 1441 > 490.927 > C11H11Br3N2O5 > 2.17 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 1.7055 -0.2041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 -0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 1.4738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 -0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -1.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 -2.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 -1.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > 1442 > 204.2252 > C11H12N2O2 > -1.04 $$$$ Marvin 02220813252D 14 16 0 0 0 0 999 V2000 -1.8882 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 1.2080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -1.2670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 M END > 1443 > 180.2053 > C12H8N2 > 2.51 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 1.0717 -2.9759 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 1444 > 199.272 > C12H9NS > 4.42 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 2.4769 -2.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 -1.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 -1.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 -0.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 0.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 0.8163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 1.4837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 1.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 0.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 -0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 0.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 1.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 1.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 1445 > 189.2569 > C11H15N3 > 3.22 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -1.2384 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -2.4475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -1.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 2.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 1446 > 207.2689 > C12H17NO2 > 1.44 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.3269 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1447 > 193.2423 > C11H15NO2 > 1.3 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -1.1227 -1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -2.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -1.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1448 > 193.2423 > C11H15NO2 > 1.24 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -1.4800 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0924 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 M END > 1449 > 195.2582 > C11H17NO2 > 1.49 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.1227 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -2.1804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1450 > 193.2423 > C11H15NO2 > 2.52 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 0.6634 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 2.3866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 2 0 0 0 0 3 14 1 0 0 0 0 M END > 1451 > 195.2582 > C11H17NO2 > 1.75 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.0207 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -2.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 1.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 1.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 9 14 2 0 0 0 0 3 14 1 0 0 0 0 M END > 1452 > 195.2582 > C11H17NO2 > 1.88 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 2.0541 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 -0.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 1453 > 215.2048 > C12H9NO3 > 1.29 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.4800 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 1454 > 193.2423 > C11H15NO2 > -0.36 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 0.9050 -3.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -0.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 1.8975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -0.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 0.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > 1455 > 209.2417 > C11H15NO3 > 1.24 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 -0.0447 -2.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -1.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 -2.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 -0.5930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 1.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 1.8820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 1.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 1.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 -0.5930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1881 0.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > 1456 > 223.2683 > C12H17NO3 > 1.47 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 2.6674 1.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 2.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 0.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 -1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 M END > 1457 > 202.206 > C12H10O3 > 2.53 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 1.9648 -3.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 2.1141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 2.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -0.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 0.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > 1458 > 223.2683 > C12H17NO3 > 1.55 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -1.7147 -2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -2.0075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 M END > 1459 > 207.2689 > C12H17NO2 > 2.78 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 0.7145 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > 1460 > 207.2689 > C12H17NO2 > 2.65 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 0.7145 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1461 > 195.2582 > C11H17NO2 > 1.0 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 0.3811 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 0.8525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -0.7975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 1462 > 207.2689 > C12H17NO2 > 2.36 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 1.6522 -3.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 -3.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 -2.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 -1.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -1.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 -0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 0.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 0.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 1.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 1.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 2.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 2.3461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 3.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 -0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 2 0 0 0 0 6 16 1 0 0 0 0 M END > 1463 > 223.2683 > C12H17NO3 > 2.96 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 1.9053 -3.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -2.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 1.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 2.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 9 15 2 0 0 0 0 5 15 1 0 0 0 0 M END > 1464 > 208.2536 > C12H16O3 > 3.18 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 0.5716 -2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -2.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 M END > 1465 > 209.2417 > C11H15NO3 > 1.96 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.0207 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 9 14 2 0 0 0 0 4 14 1 0 0 0 0 M END > 1466 > 193.2423 > C11H15NO2 > 2.2 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 -0.5359 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 1.7531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > 1467 > 220.2246 > C11H12N2O3 > 0.01 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 1.2384 -2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -2.5575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -1.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -1.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 2.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 2.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 6 15 1 0 0 0 0 M END > 1468 > 207.2689 > C12H17NO2 > 3.11 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 0.9050 -2.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -2.3650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -1.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -1.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 2.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > 1469 > 207.2689 > C12H17NO2 > 3.1 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 0.9325 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 -1.9874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 -1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 -0.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4964 -0.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4964 0.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 1.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4964 1.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 1.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 1.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 0.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > 1470 > 207.2689 > C12H17NO2 > 2.84 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 1.6671 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -2.6950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > 1471 > 207.2689 > C12H17NO2 > 2.85 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 1.5718 -2.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -2.3650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -1.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -1.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 0.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8735 2.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > 1472 > 207.2689 > C12H17NO2 > 2.93 $$$$ Marvin 02220813252D 14 16 0 0 0 0 999 V2000 -1.8882 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -0.3830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 -1.2080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 M END > 1473 > 180.2053 > C12H8N2 > 2.03 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -0.6595 -0.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -2.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -1.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 1474 > 171.1953 > C11H9NO > 1.98 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 1.2860 -3.0525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -2.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > 1475 > 211.282 > C13H9NS > 4.66 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.1227 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 2.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 2.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 1476 > 193.2423 > C11H15NO2 > 2.48 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 0.8931 -3.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -3.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -2.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -1.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 1.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 1.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 3.0422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 3.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 M END > 1477 > 223.2683 > C12H17NO3 > 2.86 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 0.7591 -3.1195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -2.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -1.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 1.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 2.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 2.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 M END > 1478 > 227.282 > C13H9NOS > 4.75 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -1.3029 -1.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 -0.9221 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 -1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -2.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 1.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 1.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 2.3779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 2.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 3.2029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 2 0 0 0 0 M END > 1479 > 259.347 > C13H9NOS2 > 4.4 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 0.9526 -3.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -2.6675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -1.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 3.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 M END > 1480 > 207.2689 > C12H17NO2 > 3.2 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 1.0479 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -2.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -3.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 1.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 2.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 2.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 2.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 M END > 1481 > 208.2536 > C12H16O3 > 3.12 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 1.1432 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > 1482 > 207.2689 > C12H17NO2 > 3.06 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 -0.4235 -2.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1372 -1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 -1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4541 -0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 -0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 -0.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 -1.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6392 0.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 1.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 2.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 1.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 0.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 1483 > 224.2563 > C11H16N2O3 > 1.35 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 -0.2360 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 -2.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0808 -1.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 0.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5828 0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 1.5537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 1.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 2.7912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5606 1.5537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5606 0.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 1484 > 226.2722 > C11H18N2O3 > 2.24 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 1.9393 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 1485 > 186.2066 > C12H10O2 > 2.49 $$$$ Marvin 02220813252D 14 16 0 0 0 0 999 V2000 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 M END > 1486 > 179.2173 > C13H9N > 3.4 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 0.0260 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7054 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 -1.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3886 -2.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 0.1614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 1.3989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 2.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3716 1.3989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3716 0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 0.1614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 1487 > 226.2722 > C11H18N2O3 > 2.07 $$$$ Marvin 02220813252D 19 20 0 0 0 0 999 V2000 -0.3760 -1.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 -1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 -0.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 0.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 -0.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 -0.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 -0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 1.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5195 0.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 -0.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5195 -0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 1488 > 272.2512 > C12H16O7 > -1.35 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -1.7147 -2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -2.0075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 M END > 1489 > 209.2417 > C11H15NO3 > 1.58 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 -0.0000 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 M END > 1490 > 184.2371 > C12H12N2 > 1.34 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 0.8931 -3.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -3.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -2.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -1.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 1.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 3.0422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 3.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 M END > 1491 > 223.2683 > C12H17NO3 > 1.47 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 1.6195 -2.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -2.1175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 -0.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -0.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > 1492 > 201.2212 > C12H11NO2 > 2.34 $$$$ Marvin 02220813252D 13 15 0 0 0 0 999 V2000 0.3132 0.9639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 0.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -0.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -1.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 -1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 1493 > 167.2066 > C12H9N > 3.72 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -0.0000 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 M END > 1494 > 248.301 > C12H12N2O2S > 0.97 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 0.8250 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > 1495 > 218.272 > C12H10O2S > 2.4 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -1.8576 -0.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -0.7150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -0.3025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 2.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > 1496 > 198.2206 > C12H10N2O > 3.13 $$$$ Marvin 02220813252D 14 16 0 0 0 0 999 V2000 -1.1012 -1.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 -0.5700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 -0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 -0.8249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 -0.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 1.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 -0.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 1497 > 184.2371 > C12H12N2 > 2.19 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 0.3572 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 1498 > 184.2371 > C12H12N2 > 2.94 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 0.6668 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -1.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 0.8525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 -0.7975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 2 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 1499 > 211.2576 > C11H17NO3 > 0.78 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 1.7351 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 1500 > 186.2066 > C12H10O2 > 2.78 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 -1.9201 -3.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 -2.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 -1.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 -0.6445 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 0.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 0.1805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 1.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 M END > 1501 > 239.334 > C12H17NO2S > 2.98 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1502 > 161.2435 > C11H15N > 2.78 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 -0.2041 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6537 0.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 M END > 1503 > 194.2271 > C11H14O3 > 2.84 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 1.3269 -1.4732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -0.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 1504 > 185.2218 > C12H11NO > 2.46 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -2.0958 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 M END > 1505 > 208.2536 > C12H16O3 > 3.32 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 -0.0324 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -0.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 0.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 M END > 1506 > 208.2536 > C12H16O3 > 3.33 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 -0.7694 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -1.0471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 2.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 2.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 1507 > 179.2588 > C11H17NO > 2.29 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 -0.5697 -2.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 -2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 -1.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 -0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 -0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 0.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1798 -0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9843 -0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4929 0.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 1.3909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 2.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 1.3909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 0.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 1508 > 226.2722 > C11H18N2O3 > 2.03 $$$$ Marvin 02220813252D 14 16 0 0 0 0 999 V2000 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 M END > 1509 > 180.2053 > C12H8N2 > 2.84 $$$$ Marvin 02220813252D 14 16 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 M END > 1510 > 199.272 > C12H9NS > 3.78 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 -1.2758 -0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -0.3241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 1511 > 202.272 > C12H10OS > 2.06 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.4839 -3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 2.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 2.6654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 2.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 1512 > 177.286 > C12H19N > 5.0 $$$$ Marvin 02220813252D 12 12 0 0 0 0 999 V2000 1.6076 -2.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 2.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 1513 > 163.2594 > C11H17N > 4.35 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 1.7351 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -2.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 3.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 M END > 1514 > 194.2271 > C11H14O3 > 3.57 $$$$ Marvin 02220813252D 14 15 0 0 0 0 999 V2000 -0.6124 -2.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 M END > 1515 > 185.2218 > C12H11NO > 2.36 $$$$ Marvin 02220813252D 19 20 0 0 0 0 999 V2000 0.7521 -3.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -2.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 -1.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.7382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -0.7382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 0.0868 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 0.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1481 0.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 2.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 2.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 3.3868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 2.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -1.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 7 19 2 0 0 0 0 2 19 1 0 0 0 0 M END > 1516 > 278.33 > C12H14N4O2S > 0.27 $$$$ Marvin 02220813252D 15 17 0 0 0 0 999 V2000 0.0000 1.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 M END > 1517 > 212.267 > C13H8OS > 3.99 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 -1.6522 -0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 -0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 1.1602 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3667 1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3667 0.3352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -0.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 0.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 -0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 -0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9201 -1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6346 -0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6346 -0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9201 0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 M END > 1518 > 235.302 > C12H13NO2S > 2.14 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 0.7591 -3.1195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -2.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -1.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 2.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 2.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0.1021 2.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 3.3196 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 2.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 0.1302 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 1.5591 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0413 0.4321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > 1520 > 317.694 > C13H11ClF3N3O > 5.67 $$$$ Marvin 02220813252D 21 21 0 0 0 0 999 V2000 0.2722 -3.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 -2.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 -3.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 -1.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 -1.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 -1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 -1.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 -2.2786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 -0.6286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 -0.2161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 1.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 2.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 1.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8712 0.6089 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 2.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5742 2.9734 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 1.5445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 2.6714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > 1521 > 317.694 > C13H11ClF3N3O > 5.31 $$$$ Marvin 02220813252D 18 18 0 0 0 0 999 V2000 -0.5557 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -1.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 3.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 M END > 1522 > 263.723 > C13H14ClN3O > 4.31 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 -0.7939 -3.2083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 -2.3833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 1523 > 281.137 > C13H10Cl2N2O > 4.7 $$$$ Marvin 02220813252D 15 17 0 0 0 0 999 V2000 1.3337 -1.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 0.9350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 6 15 1 0 0 0 0 M END > 1524 > 194.2319 > C13H10N2 > 2.47 $$$$ Marvin 02220813252D 19 21 0 0 0 0 999 V2000 0.4512 -2.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -1.5197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -1.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -0.2822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 2.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 0.1303 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 13 19 1 0 0 0 0 M END > 1525 > 270.714 > C15H11ClN2O > 2.38 $$$$ Marvin 02220813252D 19 21 0 0 0 0 999 V2000 0.4512 -2.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -1.5197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -1.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -0.2822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 2.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 0.1303 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 13 19 1 0 0 0 0 M END > 1526 > 254.259 > C15H11FN2O > 1.87 $$$$ Marvin 02220813252D 19 21 0 0 0 0 999 V2000 0.4512 -2.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -1.4329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -1.4329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -0.1954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 2.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 2.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 2.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -1.4329 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -1.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 13 19 1 0 0 0 0 M END > 1527 > 270.714 > C15H11ClN2O > 2.36 $$$$ Marvin 02220813252D 15 17 0 0 0 0 999 V2000 2.6674 0.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -0.8800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 M END > 1528 > 194.2319 > C13H10N2 > 2.62 $$$$ Marvin 02220813252D 17 19 0 0 0 0 999 V2000 2.3536 2.1838 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 1.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 0.5338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 M END > 1529 > 235.304 > C15H9NS > 5.7 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 -0.9377 -1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -1.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -2.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 -1.4180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 -0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9201 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 1.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 0.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 1.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 1.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > 1530 > 221.2955 > C13H19NO2 > 2.67 $$$$ Marvin 02220813252D 17 19 0 0 0 0 999 V2000 -0.0280 -1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2645 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6770 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2645 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 M END > 1531 > 222.2387 > C15H10O2 > 2.9 $$$$ Marvin 02220813252D 16 18 0 0 0 0 999 V2000 2.5006 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.3609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 M END > 1532 > 205.2545 > C15H11N > 3.9 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 -1.6076 -2.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 1.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -0.0516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 M END > 1533 > 221.2955 > C13H19NO2 > 3.31 $$$$ Marvin 02220813252D 17 17 0 0 0 0 999 V2000 0.5043 -2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 -1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2188 0.8978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 0.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 2.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 -0.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 2 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 1534 > 235.322 > C14H21NO2 > 3.16 $$$$ Marvin 02220813252D 16 18 0 0 0 0 999 V2000 2.8579 0.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 M END > 1535 > 209.2465 > C13H11N3 > 1.1 $$$$ Marvin 02220813252D 15 17 0 0 0 0 999 V2000 2.6674 0.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 0.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 M END > 1536 > 194.2319 > C13H10N2 > 2.19 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 1.0717 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.6813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > 1537 > 221.2955 > C13H19NO2 > 3.38 $$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 1.4736 -2.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 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$$$$ Marvin 02220813252D 16 16 0 0 0 0 999 V2000 1.4736 -2.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -1.9852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 -0.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -0.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 1.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 1.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 -0.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 0.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0988 -0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > 1539 > 221.2955 > C13H19NO2 > 3.14 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -0.7621 -2.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 2.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 -1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 M END > 1540 > 200.2332 > C13H12O2 > 2.91 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 1.1908 -3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 2 0 0 0 0 M END > 1541 > 268.357 > C14H8N2S2 > 5.5 $$$$ Marvin 02220813252D 15 17 0 0 0 0 999 V2000 1.3337 -1.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 -0.7150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 6 15 1 0 0 0 0 M END > 1542 > 194.2319 > C13H10N2 > 3.26 $$$$ Marvin 02220813252D 19 20 0 0 0 0 999 V2000 -1.4665 -1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -1.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -2.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -2.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -2.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -0.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -0.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 2.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 2.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 3.4086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 2.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 0.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 1543 > 259.2573 > C14H13NO4 > 2.88 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 -0.8335 -1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -2.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -0.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 2.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 3.3229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 2.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 1544 > 243.2579 > C14H13NO3 > 3.14 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 -0.1191 -3.3229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -2.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 2.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 1.2146 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -2.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 2 18 1 0 0 0 0 M END > 1545 > 308.127 > C13H10BrNO3 > 3.74 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 -0.1191 -3.3229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -2.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 2.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 1.2146 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -2.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 2 18 1 0 0 0 0 M END > 1546 > 263.676 > C13H10ClNO3 > 3.72 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 -0.1191 -3.3229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -2.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 2.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 1.2146 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -2.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 2 18 1 0 0 0 0 M END > 1547 > 247.2218 > C13H10FNO3 > 3.29 $$$$ Marvin 02220813252D 19 20 0 0 0 0 999 V2000 -0.7897 -3.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7897 -2.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 -2.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 -2.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 -2.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 -1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 -0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 -0.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 0.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7897 -0.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 2.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 2.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 3.6039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7897 2.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7897 1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5041 1.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 -1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 7 19 2 0 0 0 0 3 19 1 0 0 0 0 M END > 1548 > 259.2573 > C14H13NO4 > 3.25 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 -0.8335 -2.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -2.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -2.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -2.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -0.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 2.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 2.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 3.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 2.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 2 0 0 0 0 2 18 1 0 0 0 0 M END > 1549 > 243.2579 > C14H13NO3 > 3.64 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 -0.1191 -3.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -2.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -2.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 2.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 2.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 2.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 2.7729 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -2.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 9 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 2 18 1 0 0 0 0 M END > 1550 > 308.127 > C13H10BrNO3 > 3.84 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 -0.1191 -3.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -2.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -2.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 2.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 2.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 2.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 2.7729 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -2.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 9 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 2 18 1 0 0 0 0 M END > 1551 > 263.676 > C13H10ClNO3 > 3.9 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 -0.1191 -3.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -2.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -2.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 2.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 2.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 2.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 2.7729 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -2.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 9 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 2 18 1 0 0 0 0 M END > 1552 > 247.2218 > C13H10FNO3 > 3.42 $$$$ Marvin 02220813252D 19 20 0 0 0 0 999 V2000 1.1657 -3.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -3.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -2.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -2.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -0.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -0.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 2.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 2.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 3.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 2.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 1.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -2.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 M END > 1553 > 259.2573 > C14H13NO4 > 3.07 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 0.5160 -3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -2.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 2.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 2.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 3.4604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 2.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 0.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 M END > 1554 > 243.2579 > C14H13NO3 > 3.38 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 -0.1985 -3.4604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -2.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -2.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 2.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 3.5521 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -0.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -2.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 2 18 1 0 0 0 0 M END > 1555 > 308.127 > C13H10BrNO3 > 3.46 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 -0.1985 -3.4604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -2.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -2.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 2.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 3.5521 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -0.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -2.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 2 18 1 0 0 0 0 M END > 1556 > 263.676 > C13H10ClNO3 > 3.6 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 -0.1985 -3.4604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -2.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -2.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 2.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 3.5521 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -0.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -2.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 2 18 1 0 0 0 0 M END > 1557 > 247.2218 > C13H10FNO3 > 3.27 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -0.1681 -3.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 -2.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 -3.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 -1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 2.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 3.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 2.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 M END > 1558 > 234.2909 > C14H18O3 > 3.79 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 -0.1786 -3.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -2.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -3.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -1.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0.0447 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 2.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 2.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 M END > 1560 > 226.297 > C13H10N2S > 4.94 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 -0.1340 -3.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -2.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -2.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -1.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -0.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -1.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -2.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 1.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 2.4492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 2.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 3.2742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 2 0 0 0 0 M END > 1561 > 227.282 > C13H9NOS > 4.88 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 0.9526 -0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 M END > 1562 > 255.292 > C14H9NO2S > 4.9 $$$$ Marvin 02220813252D 15 17 0 0 0 0 999 V2000 0.0000 1.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > 1563 > 194.2319 > C13H10N2 > 2.75 $$$$ Marvin 02220813252D 19 19 0 0 0 0 999 V2000 2.1058 -2.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -4.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -2.9092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -2.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -0.4342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 0.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 2.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 2.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 3.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 2.8658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 4.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 M END > 1564 > 266.3361 > C14H22N2O3 > 0.16 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 M END > 1565 > 210.228 > C14H10O2 > 3.38 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 1.3337 -3.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 -2.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 0.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > 1566 > 206.2378 > C12H14O3 > 2.52 $$$$ Marvin 02220813252D 15 15 0 0 0 0 999 V2000 0.5239 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -2.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -2.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 1.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 2.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > 1567 > 206.2808 > C13H18O2 > 3.51 $$$$ Marvin 02220813252D 17 17 0 0 0 0 999 V2000 -2.1014 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 1568 > 234.3373 > C14H22N2O > 2.26 $$$$ Marvin 02220813252D 21 23 0 0 0 0 999 V2000 2.2664 -0.7952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 -0.0519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 0.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 1.2540 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 2.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 -0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 -1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 -1.7221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 -1.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 -2.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 -1.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 -1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 -0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 0.0298 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 0.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 12 21 1 0 0 0 0 M END > 1569 > 321.158 > C15H10Cl2N2O2 > 2.38 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 0.5884 -2.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 -2.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 -1.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 2.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2695 1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2695 1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 M END > 1570 > 228.2433 > C14H12O3 > 3.18 $$$$ Marvin 02220813252D 19 20 0 0 0 0 999 V2000 2.5947 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -1.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 -0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -0.7816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 0.8684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 0.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 1.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 1.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 2 0 0 0 0 M END > 1571 > 278.327 > C13H14N2O3S > 1.56 $$$$ Marvin 02220813252D 19 20 0 0 0 0 999 V2000 -0.4136 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 -3.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 -2.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 -1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 -0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 -0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 0.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 1.9105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 2.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 1.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 2.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 M END > 1572 > 278.327 > C13H14N2O3S > 1.51 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 -1.1511 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 -2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 0.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 1.7187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 2.4332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 1.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 2.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 -1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 -1.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 -1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 -1.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 -1.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > 1575 > 230.2592 > C14H14O3 > 3.18 $$$$ Marvin 02220813252D 21 23 0 0 0 0 999 V2000 2.0496 -2.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 -1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 -0.0525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 1.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9686 2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 2.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 -1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -1.7227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 -1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 0.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7719 -0.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 M END > 1576 > 281.2661 > C15H11N3O3 > 2.12 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 0.4465 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 -2.2387 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > 1578 > 198.2173 > C13H10O2 > 3.52 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 1.9053 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -1.3475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 -0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.5225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 -0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > 1579 > 200.2332 > C13H12O2 > 2.92 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 0.4465 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 M END > 1580 > 214.2167 > C13H10O3 > 2.84 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -0.9246 -2.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 -1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 -2.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -0.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 -0.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2188 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 -0.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2188 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 M END > 1581 > 228.2433 > C14H12O3 > 2.83 $$$$ Marvin 02220813252D 20 22 0 0 0 0 999 V2000 2.3408 -0.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 -0.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 0.0108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 1.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5912 2.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1972 2.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 2.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 -0.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 -1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 -1.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 -2.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0059 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7204 -1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7204 -0.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 0.0925 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0059 0.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 11 20 1 0 0 0 0 M END > 1582 > 286.713 > C15H11ClN2O2 > 2.17 $$$$ Marvin 02220813252D 17 18 0 0 0 0 999 V2000 -0.1681 -3.2515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 -2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 -1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 0.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 0.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 2.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 2.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 2.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 -1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5971 -0.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 2 17 1 0 0 0 0 M END > 1583 > 229.2313 > C13H11NO3 > 3.15 $$$$ Marvin 02220813252D 17 17 0 0 0 0 999 V2000 2.0594 -4.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -3.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -3.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -2.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 -1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 -1.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 -0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 0.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 0.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 2.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 2.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 3.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 2.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 M END > 1584 > 236.3068 > C14H20O3 > 4.83 $$$$ Marvin 02220813252D 15 16 0 0 0 0 999 V2000 -0.5239 -2.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 0.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 2.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > 1585 > 198.2173 > C13H10O2 > 3.07 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 2.4996 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 1.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3423 1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 2.4091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 M END > 1586 > 248.3208 > C14H20N2O2 > 1.92 $$$$ Marvin 02220813252D 14 14 0 0 0 0 999 V2000 2.0413 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 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0 0 0 0 0 0 0.1786 -0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 1.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 2.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 M END > 1588 > 214.2167 > C13H10O3 > 3.21 $$$$ Marvin 02220813252D 19 19 0 0 0 0 999 V2000 2.1058 -2.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -4.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -2.9092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -2.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -0.4342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 0.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 2.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 2.8658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 3.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 2.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 4.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 M END > 1589 > 266.3361 > C14H22N2O3 > 0.79 $$$$ Marvin 02220813252D 19 19 0 0 0 0 999 V2000 1.4289 -2.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4342 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.4342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.4342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.2783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.2783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END > 1590 > 285.359 > C13H19NO4S > 3.21 $$$$ Marvin 02220813252D 17 17 0 0 0 0 999 V2000 0.1681 -3.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -2.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 -2.1110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 -2.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 -3.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -0.0485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 -0.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 2.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 3.6640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 M END > 1591 > 235.3253 > C13H21N3O > 1.39 $$$$ Marvin 02220813252D 17 17 0 0 0 0 999 V2000 0.1681 -3.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -2.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 -2.1110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 -2.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 -3.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -0.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 -0.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 2.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 3.6640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 M END > 1592 > 236.3101 > C13H20N2O2 > 1.92 $$$$ Marvin 02220813252D 16 17 0 0 0 0 999 V2000 1.6522 -0.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 -0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -0.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 0.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 -0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 -0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 -0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 -1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 -0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 M END > 1593 > 213.2319 > C13H11NO2 > 3.27 $$$$ Marvin 02220813252D 21 22 0 0 0 0 999 V2000 1.8546 -2.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -3.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -3.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 -3.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 -2.4782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 -1.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 -1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 -0.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 0.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1349 1.3567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1349 2.1817 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 2.4367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 1.7692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 2.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 2.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 1.7692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 M END > 1594 > 316.42 > C13H24N4O3S > 1.91 $$$$ Marvin 02220813252D 21 22 0 0 0 0 999 V2000 -0.1701 -1.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 -1.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 -0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1701 -0.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1701 0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -0.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 -0.6679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -0.6679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 -0.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.6679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 0.5696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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1.1657 1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -0.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 1.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 -1.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -1.3678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 1596 > 257.2845 > C15H15NO3 > 3.38 $$$$ Marvin 02220813252D 18 19 0 0 0 0 999 V2000 -1.5480 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 M END > 1597 > 240.3003 > C15H16N2O > 2.8 $$$$ Marvin 02220813252D 19 21 0 0 0 0 999 V2000 0.4512 -2.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -1.5197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -1.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -0.2822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 2.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 0.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 13 19 1 0 0 0 0 M END > 1598 > 252.268 > C15H12N2O2 > 1.72 $$$$ Marvin 02220813252D 18 20 0 0 0 0 999 V2000 0.3175 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 -1.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 13 18 1 0 0 0 0 M END > 1599 > 236.2686 > C15H12N2O > 1.79 $$$$ Marvin 02220813252D 18 20 0 0 0 0 999 V2000 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 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0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 M END > 1600 > 231.2918 > C17H13N > 4.82 $$$$ Marvin 02220813252D 20 21 0 0 0 0 999 V2000 0.8931 -3.6094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -3.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -3.6094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 2.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 5 17 1 0 0 0 0 M END > 1602 > 224.2546 > C15H12O2 > 2.67 $$$$ Marvin 02220813252D 24 24 0 0 0 0 999 V2000 0.9229 -4.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -4.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 -2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -2.4234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 -2.4234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 -1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 0.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 2.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 2.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 2.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 3.3516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 3.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 3.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 4.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6495 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 0.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 2 0 0 0 0 7 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > 1603 > 336.4259 > C18H28N2O4 > 1.77 $$$$ Marvin 02220813252D 24 26 0 0 0 0 999 V2000 2.3990 -0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 -1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 -1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -0.4582 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3413 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4837 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 -0.1298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 0.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0566 0.8806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2338 1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2233 2.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 2.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 3.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 3.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5932 3.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8067 2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4837 -1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 -2.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3413 -1.5382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -1.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 -2.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 -2.7493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 -3.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > 1604 > 350.39 > C16H18N2O5S > 1.4 $$$$ Marvin 02220813252D 18 18 0 0 0 0 999 V2000 2.5800 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 12 19 1 0 0 0 0 M END > 1616 > 267.3208 > C14H21NO4 > 0.55 $$$$ Marvin 02220813252D 20 22 0 0 0 0 999 V2000 -1.9288 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 2.1879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 1.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 0.0929 0.0000 N 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 -0.4512 1.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 -1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -1.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 -1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 M END > 1619 > 255.3547 > C17H21NO > 3.4 $$$$ Marvin 02220813252D 19 21 0 0 0 0 999 V2000 1.2898 1.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 0.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 1.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 0.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7685 0.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7135 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 -1.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 -0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3055 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 0.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9509 0.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 -0.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 -0.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 -1.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 1620 > 262.301 > C15H18O4 > 0.87 $$$$ Marvin 02220813252D 21 23 0 0 0 0 999 V2000 -2.2381 1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 2.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 2.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 1.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6614 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 0.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 0.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3345 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 -0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 -1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 -1.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3345 -1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 -1.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 -1.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 -0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 -0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5796 0.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 0.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 -0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2955 -0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 M END > 1621 > 280.4073 > C19H24N2 > 4.62 $$$$ Marvin 02220813252D 24 25 0 0 0 0 999 V2000 1.0717 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -4.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -4.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 18 20 2 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 M END > 1622 > 328.4055 > C19H24N2O3 > 1.1 $$$$ Marvin 02220813252D 19 21 0 0 0 0 999 V2000 0.3723 -2.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5558 -1.6799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 -1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 -0.0097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5558 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3723 0.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 2.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 2.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 2.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4161 1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0892 -0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 -0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 0.0720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 -1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 -1.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0892 -1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 13 19 1 0 0 0 0 M END > 1623 > 270.757 > C16H15ClN2 > 4.05 $$$$ Marvin 02220813252D 21 22 0 0 0 0 999 V2000 -0.0340 -3.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -2.8679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -2.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -1.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 0.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 0.8446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 0.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0.7315 -2.0152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7164 -2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -3.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5233 -2.6429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > 1625 > 380.415 > C17H20N2O6S > 1.3 $$$$ Marvin 02220813252D 19 19 0 0 0 0 999 V2000 0.6769 -4.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -4.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -3.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -2.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -1.5414 0.0000 C 0 0 0 0 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0 0 0 999 V2000 2.7827 -2.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 -2.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 -3.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 -2.3447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 -1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 -1.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 0.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 2.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7897 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7897 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5041 0.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6476 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 1627 > 265.348 > C15H23NO3 > 2.37 $$$$ Marvin 02220813252D 24 26 0 0 0 0 999 V2000 2.7020 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 -1.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.5928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1807 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 -0.2644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 0.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 1.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 1.9128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5037 2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2902 3.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 3.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 3.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 2.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1807 -1.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 -2.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 -1.6727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -2.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4908 -2.8838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 -3.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > 1628 > 350.39 > C16H18N2O5S > 2.09 $$$$ Marvin 02220813252D 20 22 0 0 0 0 999 V2000 0.8228 -3.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 -3.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5675 -2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 15 22 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 M END > 1631 > 324.804 > C19H17ClN2O > 3.72 $$$$ Marvin 02220813252D 23 26 0 0 0 0 999 V2000 1.5247 -2.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 -1.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8837 -1.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 -0.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 0.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 1.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 1.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 1.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 1.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 1.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2497 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 0.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 0.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 -0.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 -0.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 -1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 -0.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9784 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 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0 0 0 0 0 0 0 0 0 -1.4289 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 M END > 1633 > 245.3169 > C15H19NO2 > 3.14 $$$$ Marvin 02220813252D 22 25 0 0 0 0 999 V2000 0.1395 1.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 1.8475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5568 1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3944 0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4057 2.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 1.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 1.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 0.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2515 -0.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 -0.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0534 -0.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 -0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 -0.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 -1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0071 -1.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 -2.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 -3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7798 -2.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 M END > 1634 > 303.3529 > C17H21NO4 > 1.24 $$$$ Marvin 02220813252D 29 32 0 0 0 0 999 V2000 -0.4348 -0.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1798 -0.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 0.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 -1.6207 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -1.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7672 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 -2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -3.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -4.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 -3.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -2.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 0.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 1.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1798 1.2496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 0.5822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 0.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1398 0.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 -0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 -0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 2.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 3.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9447 3.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 2.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 16 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 M END > 1635 > 404.482 > C23H20N2O3S > 2.3 $$$$ Marvin 02220813252D 21 24 0 0 0 0 999 V2000 1.1883 1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 -0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 -1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 -0.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 1.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 1636 > 288.4244 > C19H28O2 > 3.32 $$$$ Marvin 02220813252D 20 22 0 0 0 0 999 V2000 0.2785 -2.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4621 -1.5728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2664 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 -2.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2664 0.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4621 0.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 1.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 2.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1829 -0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 0.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6118 -0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3263 0.1791 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6118 -1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 -1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1829 -1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 14 20 1 0 0 0 0 M END > 1637 > 288.772 > C16H17ClN2O > 2.76 $$$$ Marvin 02220813252D 21 23 0 0 0 0 999 V2000 -1.0547 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0547 2.4161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0547 3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 -0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 -1.7089 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0547 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0547 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 M END > 1638 > 298.446 > C18H22N2S > 4.71 $$$$ Marvin 02220813252D 13 13 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 7 13 2 0 0 0 0 3 13 1 0 0 0 0 M END > 1639 > 180.2005 > C10H12O3 > 2.25 $$$$