@MOLECULE MOLECULE NAME 87 90 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 6.8480 1.1810 6.1590 C.ar 1 UNK 0.000000 2 N1 7.9070 1.4590 5.4270 N.ar 1 UNK 0.000000 3 O1 5.2350 3.7910 9.0820 O.3 1 UNK 0.000000 4 S1 0.6680 0.4350 11.9930 S.3 1 UNK 0.000000 5 C2 6.3030 2.0170 7.1160 C.ar 1 UNK 0.000000 6 N2 3.9550 2.3840 10.8930 N.am 1 UNK 0.000000 7 O2 4.9490 0.9340 16.4270 O.3 1 UNK 0.000000 8 S2 3.2630 -4.4400 14.9730 S.3 1 UNK 0.000000 9 C3 6.8860 3.2730 7.3630 C.ar 1 UNK 0.000000 10 N3 4.4960 0.9820 13.4920 N.am 1 UNK 0.000000 11 O3 3.3270 4.2970 11.8520 O.2 1 UNK 0.000000 12 C4 7.9910 3.5920 6.6130 C.ar 1 UNK 0.000000 13 N4 4.7420 -2.5650 16.0640 N.am 1 UNK 0.000000 14 O4 6.3240 -1.2340 17.0450 O.2 1 UNK 0.000000 15 C5 8.4680 2.6490 5.6450 C.ar 1 UNK 0.000000 16 N5 7.6370 -4.5750 16.4030 N.am 1 UNK 0.000000 17 O5 6.7460 -3.5740 14.5880 O.2 1 UNK 0.000000 18 C6 6.3520 4.1700 8.3470 C.ar 1 UNK 0.000000 19 O6 3.7580 -0.6290 12.1110 O.2 1 UNK 0.000000 20 C7 7.0000 5.3880 8.5210 C.ar 1 UNK 0.000000 21 C8 8.1090 5.7150 7.7740 C.ar 1 UNK 0.000000 22 C9 8.6290 4.8460 6.8160 C.ar 1 UNK 0.000000 23 C10 5.1400 4.3750 10.3520 C.3 1 UNK 0.000000 24 C11 4.0670 3.6830 11.1060 C.2 1 UNK 0.000000 25 C12 1.9440 1.0010 10.8350 C.3 1 UNK 0.000000 26 C13 3.7830 0.5420 12.4570 C.2 1 UNK 0.000000 27 C14 5.3500 0.0820 14.2740 C.3 1 UNK 0.000000 28 C15 4.7050 -0.1800 15.6420 C.3 1 UNK 0.000000 29 C16 6.7750 0.6540 14.3470 C.3 1 UNK 0.000000 30 C17 5.3390 -1.3860 16.3300 C.2 1 UNK 0.000000 31 C18 5.3730 -3.8190 16.5060 C.3 1 UNK 0.000000 32 C19 4.4270 -4.9930 16.2580 C.3 1 UNK 0.000000 33 C20 3.5440 -2.6640 15.2240 C.3 1 UNK 0.000000 34 C21 6.6530 -3.9790 15.7410 C.2 1 UNK 0.000000 35 C22 9.0130 -4.6390 15.8920 C.3 1 UNK 0.000000 36 C23 9.5560 -3.2490 15.5420 C.3 1 UNK 0.000000 37 C24 9.0970 -5.5670 14.6780 C.3 1 UNK 0.000000 38 C25 9.8800 -5.1830 17.0210 C.3 1 UNK 0.000000 39 C26 3.0280 1.6030 11.6960 C.3 1 UNK 0.000000 40 C27 -0.1580 2.0560 12.1600 C.3 1 UNK 0.000000 41 C28 7.3720 0.9000 12.9760 C.ar 1 UNK 0.000000 42 C29 7.4010 2.1660 12.4260 C.ar 1 UNK 0.000000 43 C30 7.9490 2.3680 11.1710 C.ar 1 UNK 0.000000 44 C31 8.4650 1.3190 10.4460 C.ar 1 UNK 0.000000 45 C32 8.4370 0.0660 10.9930 C.ar 1 UNK 0.000000 46 C33 7.8990 -0.1460 12.2450 C.ar 1 UNK 0.000000 47 HN2 4.5420 1.9150 10.2370 H 1 UNK 0.000000 48 HN3 4.4760 1.9510 13.7500 H 1 UNK 0.000000 49 HN5 7.4410 -4.9320 17.3200 H 1 UNK 0.000000 50 HO2 5.8770 0.7830 16.6640 H 1 UNK 0.000000 51 H1 6.3830 0.2160 6.0010 H 1 UNK 0.000000 52 H2 5.4620 1.7630 7.7090 H 1 UNK 0.000000 53 H5 9.3360 2.9140 5.0590 H 1 UNK 0.000000 54 H7 6.6440 6.0890 9.2580 H 1 UNK 0.000000 55 H8 8.6070 6.6600 7.9340 H 1 UNK 0.000000 56 H9 9.5090 5.1250 6.2510 H 1 UNK 0.000000 57 1H10 4.9080 5.4400 10.2800 H 1 UNK 0.000000 58 2H10 6.0650 4.2720 10.9200 H 1 UNK 0.000000 59 1H12 2.3020 0.1560 10.2490 H 1 UNK 0.000000 60 2H12 1.5120 1.7280 10.1470 H 1 UNK 0.000000 61 H14 5.4270 -0.8780 13.7600 H 1 UNK 0.000000 62 H15 3.6200 -0.2630 15.5740 H 1 UNK 0.000000 63 1H16 7.4370 -0.0070 14.9100 H 1 UNK 0.000000 64 2H16 6.7590 1.5900 14.9110 H 1 UNK 0.000000 65 H18 5.5970 -3.7540 17.5730 H 1 UNK 0.000000 66 1H19 3.8610 -5.2070 17.1640 H 1 UNK 0.000000 67 2H19 4.9340 -5.9150 15.9680 H 1 UNK 0.000000 68 1H20 2.6870 -2.2030 15.7120 H 1 UNK 0.000000 69 2H20 3.7050 -2.1860 14.2570 H 1 UNK 0.000000 70 1H23 10.6090 -3.2990 15.2650 H 1 UNK 0.000000 71 2H23 9.4700 -2.5590 16.3820 H 1 UNK 0.000000 72 3H23 9.0370 -2.7940 14.6990 H 1 UNK 0.000000 73 1H24 10.1130 -5.6140 14.2890 H 1 UNK 0.000000 74 2H24 8.4540 -5.2410 13.8640 H 1 UNK 0.000000 75 3H24 8.7950 -6.5820 14.9380 H 1 UNK 0.000000 76 1H25 10.8970 -5.3850 16.6790 H 1 UNK 0.000000 77 2H25 9.4870 -6.1170 17.4210 H 1 UNK 0.000000 78 3H25 9.9560 -4.4740 17.8460 H 1 UNK 0.000000 79 H26 2.5370 2.2260 12.4440 H 1 UNK 0.000000 80 1H27 -0.9880 1.9690 12.8550 H 1 UNK 0.000000 81 2H27 -0.5410 2.3770 11.1910 H 1 UNK 0.000000 82 3H27 0.5380 2.8110 12.5230 H 1 UNK 0.000000 83 H29 6.9930 3.0000 12.9840 H 1 UNK 0.000000 84 H30 7.9750 3.3650 10.7580 H 1 UNK 0.000000 85 H31 8.8870 1.4780 9.4630 H 1 UNK 0.000000 86 H32 8.8490 -0.7620 10.4350 H 1 UNK 0.000000 87 H33 7.8840 -1.1380 12.6750 H 1 UNK 0.000000 @BOND 1 1 2 ar 2 1 5 ar 3 1 51 1 4 5 9 ar 5 5 52 1 6 6 47 1 7 7 50 1 8 9 12 ar 9 9 18 ar 10 10 48 1 11 12 15 ar 12 12 22 ar 13 15 2 ar 14 15 53 1 15 16 49 1 16 18 3 1 17 18 20 ar 18 20 21 ar 19 20 54 1 20 21 22 ar 21 21 55 1 22 22 56 1 23 23 3 1 24 23 24 1 25 23 57 1 26 23 58 1 27 24 6 1 28 24 11 2 29 25 4 1 30 25 39 1 31 25 59 1 32 25 60 1 33 26 10 1 34 26 19 2 35 26 39 1 36 27 10 1 37 27 28 1 38 27 29 1 39 27 61 1 40 28 7 1 41 28 30 1 42 28 62 1 43 29 41 1 44 29 63 1 45 29 64 1 46 30 13 1 47 30 14 2 48 31 13 1 49 31 32 1 50 31 34 1 51 31 65 1 52 32 8 1 53 32 66 1 54 32 67 1 55 33 8 1 56 33 13 1 57 33 68 1 58 33 69 1 59 34 16 1 60 34 17 2 61 35 16 1 62 35 36 1 63 35 37 1 64 35 38 1 65 36 70 1 66 36 71 1 67 36 72 1 68 37 73 1 69 37 74 1 70 37 75 1 71 38 76 1 72 38 77 1 73 38 78 1 74 39 6 1 75 39 79 1 76 40 4 1 77 40 80 1 78 40 81 1 79 40 82 1 80 41 42 ar 81 41 46 ar 82 42 43 ar 83 42 83 1 84 43 44 ar 85 43 84 1 86 44 45 ar 87 44 85 1 88 45 46 ar 89 45 86 1 90 46 87 1 @SUBSTRUCTURE 1 UNK 1