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 $$$$ Marvin 02220813252D 14 16 0 0 0 0 999 V2000 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 M END > 2 > 178.2292 > C14H10 > 4.54 $$$$ Marvin 02220813252D 12 13 0 0 0 0 999 V2000 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > 10 > 154.2078 > C12H10 > 4.09 $$$$ Marvin 02220813252D 4 3 0 0 0 0 999 V2000 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 11 > 58.1222 > C4H10 > 2.89 $$$$ Marvin 02220813252D 9 10 0 0 0 0 999 V2000 -1.1851 -1.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 -1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 -0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7669 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7669 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 21 > 118.1757 > C9H10 > 3.27 $$$$ Marvin 02220813252D 6 5 0 0 0 0 999 V2000 -0.7536 -0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 49 > 88.1482 > C5H12O > 1.42 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END > 50 > 120.1916 > C9H12 > 3.66 $$$$ Marvin 02220813252D 13 14 0 0 0 0 999 V2000 -0.9893 -2.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 -0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END > 56 > 170.2072 > C12H10O > 3.23 $$$$ Marvin 02220813252D 8 8 0 0 0 0 999 V2000 -0.1786 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 67 > 106.165 > C8H10 > 3.13 $$$$ Marvin 02220813252D 9 9 0 0 0 0 999 V2000 -0.0794 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 81 > 122.1644 > C8H10O > 1.59 $$$$