@MOLECULE 0000111.pdb 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1730 -0.3930 -0.0710 C.3 1 LIG1 0.0790 2 O -2.2790 1.0270 -0.1930 O.3 1 LIG1 -0.4913 3 C -1.1280 1.7430 -0.0890 C.ar 1 LIG1 0.1652 4 C 0.0780 1.0920 0.1260 C.ar 1 LIG1 -0.0159 5 C 1.2490 1.8190 0.2270 C.ar 1 LIG1 -0.0532 6 C 1.2240 3.1970 0.1180 C.ar 1 LIG1 -0.0184 7 C 0.0220 3.8560 -0.0910 C.ar 1 LIG1 0.1665 8 C -1.1580 3.1290 -0.1930 C.ar 1 LIG1 0.2037 9 O -2.3400 3.7720 -0.3990 O.3 1 LIG1 -0.4885 10 C -3.0760 4.1640 0.7620 C.3 1 LIG1 0.0791 11 O -0.0020 5.2110 -0.1970 O.3 1 LIG1 -0.4911 12 C 0.0390 5.7600 -1.5160 C.3 1 LIG1 0.0790 13 C 2.5040 3.9840 0.2290 C.3 1 LIG1 -0.0607 14 C 2.7740 3.4840 2.5820 C.3 1 LIG1 -0.0902 15 C 3.0340 4.1080 3.9550 C.3 1 LIG1 -0.0674 16 C 1.8600 5.0170 4.3280 C.3 1 LIG1 -0.0466 17 C 1.6890 6.0860 3.2450 C.3 1 LIG1 0.0073 18 H 2.5110 6.6540 3.2030 H 1 LIG1 0.0362 19 C 1.4670 5.4050 1.8930 C.3 1 LIG1 -0.0802 20 C 0.4990 6.9500 3.5740 C.2 1 LIG1 0.1645 21 O -0.6020 6.6490 3.1640 O.2 1 LIG1 -0.2918 22 C 0.6730 8.1600 4.3940 C.ar 1 LIG1 0.0179 23 C 1.9390 8.5090 4.8730 C.ar 1 LIG1 -0.0512 24 C 2.0960 9.6460 5.6360 C.ar 1 LIG1 -0.0608 25 C 1.0010 10.4380 5.9370 C.ar 1 LIG1 -0.0579 26 C -0.2580 10.0980 5.4710 C.ar 1 LIG1 -0.0378 27 C -0.4290 8.9650 4.7010 C.ar 1 LIG1 -0.0475 28 C -1.6230 11.0990 5.8550 C.3 1 LIG1 0.0297 29 H -1.7600 -0.6440 0.9060 H 1 LIG1 0.0660 30 H -3.1620 -0.8410 -0.1730 H 1 LIG1 0.0660 31 H -1.5180 -0.7770 -0.8520 H 1 LIG1 0.0660 32 H 0.1020 0.0160 0.2110 H 1 LIG1 0.0655 33 H 2.1870 1.3090 0.3900 H 1 LIG1 0.0622 34 H -4.0320 4.5890 0.4580 H 1 LIG1 0.0660 35 H -3.2500 3.2930 1.3930 H 1 LIG1 0.0660 36 H -2.5070 4.9080 1.3180 H 1 LIG1 0.0660 37 H -0.0450 6.8450 -1.4610 H 1 LIG1 0.0660 38 H 0.9830 5.4920 -1.9920 H 1 LIG1 0.0660 39 H -0.7890 5.3600 -2.1020 H 1 LIG1 0.0660 40 H 3.3520 3.3270 0.0360 H 1 LIG1 0.0108 41 H 2.4980 4.7930 -0.5020 H 1 LIG1 0.0108 42 H 1.8630 2.8860 2.6220 H 1 LIG1 0.0059 43 H 3.6140 2.8470 2.3070 H 1 LIG1 0.0059 44 H 3.1340 3.3190 4.7000 H 1 LIG1 0.0247 45 H 3.9520 4.6950 3.9200 H 1 LIG1 0.0247 46 H 0.9490 4.4240 4.4010 H 1 LIG1 0.0271 47 H 2.0600 5.4970 5.2860 H 1 LIG1 0.0271 48 H 1.3590 6.1630 1.1170 H 1 LIG1 0.0066 49 H 0.5630 4.7980 1.9350 H 1 LIG1 0.0066 50 H 2.7940 7.8900 4.6430 H 1 LIG1 0.0625 51 H 3.0740 9.9180 6.0030 H 1 LIG1 0.0618 52 H 1.1290 11.3260 6.5380 H 1 LIG1 0.0620 53 H -1.4110 8.7000 4.3390 H 1 LIG1 0.0627 54 N 2.6420 4.5640 1.5810 N.4 1 LIG1 0.3829 55 H 3.4870 5.1480 1.6090 H 1 LIG1 -0.0813 @BOND 1 1 29 1 2 2 3 1 3 2 1 1 4 3 4 ar 5 4 32 1 6 4 5 ar 7 5 33 1 8 6 5 ar 9 6 13 1 10 7 6 ar 11 8 7 ar 12 8 3 ar 13 9 8 1 14 9 10 1 15 10 36 1 16 10 35 1 17 11 7 1 18 12 37 1 19 12 11 1 20 13 54 1 21 14 42 1 22 14 15 1 23 15 16 1 24 15 44 1 25 16 46 1 26 16 47 1 27 17 18 1 28 17 20 1 29 17 16 1 30 19 49 1 31 19 17 1 32 20 22 1 33 21 20 2 34 22 27 ar 35 22 23 ar 36 23 24 ar 37 24 25 ar 38 24 51 1 39 25 52 1 40 26 28 1 41 26 25 ar 42 27 26 ar 43 30 1 1 44 31 1 1 45 34 10 1 46 38 12 1 47 39 12 1 48 40 13 1 49 41 13 1 50 43 14 1 51 45 15 1 52 48 19 1 53 50 23 1 54 53 27 1 55 54 55 1 56 54 19 1 57 54 14 1