@MOLECULE 1-acetyl-4-(4-{4-[(2-ethoxyphenyl)thio]-3-nitrophenyl}pyridin-2-yl)piperazine 60 63 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3662 3.7765 -0.2879 O.2 1 UNL1111 -0.4084 2 N 3.4278 2.8394 -1.0696 N.pl3 1 UNL1111 0.6227 3 C 2.5349 1.7107 -0.8241 C.ar 1 UNL1111 -0.0677 4 C 2.9484 0.3870 -0.9920 C.ar 1 UNL1111 -0.0257 5 C 2.0243 -0.6363 -0.7549 C.ar 1 UNL1111 -0.1558 6 C 0.7400 -0.3425 -0.3153 C.ar 1 UNL1111 -0.0998 7 C 0.3496 0.9866 -0.1082 C.ar 1 UNL1111 -0.0539 8 C 1.2455 2.0179 -0.3787 C.ar 1 UNL1111 -0.0913 9 C -0.9883 1.2853 0.4172 C.ar 1 UNL1111 0.1181 10 C -1.1378 2.1688 1.4908 C.ar 1 UNL1111 -0.3279 11 C -2.4283 2.4064 1.9740 C.ar 1 UNL1111 0.1273 12 N -3.5224 1.8152 1.4707 N.ar 1 UNL1111 -0.4811 13 C -3.3794 0.9617 0.4154 C.ar 1 UNL1111 0.3816 14 N -4.5567 0.4734 -0.1588 N.pl3 1 UNL1111 -0.4068 15 C -5.8272 0.8061 0.5256 C.3 1 UNL1111 -0.1187 16 C -7.0109 0.5518 -0.4361 C.3 1 UNL1111 -0.0888 17 N -6.9886 -0.8220 -0.9652 N.am 1 UNL1111 -0.4878 18 C -5.7189 -1.1149 -1.6330 C.3 1 UNL1111 -0.0840 19 C -4.5236 -0.9145 -0.6639 C.3 1 UNL1111 -0.1273 20 C -7.6819 -1.8006 -0.2436 C.2 1 UNL1111 0.5938 21 O -8.4794 -1.4600 0.6055 O.2 1 UNL1111 -0.5232 22 C -7.4996 -3.2401 -0.6342 C.3 1 UNL1111 -0.5294 23 C -2.1086 0.6760 -0.1384 C.ar 1 UNL1111 -0.3521 24 S 4.6157 0.0077 -1.4651 S.3 1 UNL1111 0.1724 25 C 4.9800 -1.4542 -0.5424 C.ar 1 UNL1111 -0.2470 26 C 4.6461 -1.5860 0.8186 C.ar 1 UNL1111 0.2695 27 C 5.0362 -2.7085 1.5525 C.ar 1 UNL1111 -0.3100 28 C 5.7625 -3.7094 0.9127 C.ar 1 UNL1111 -0.0522 29 C 6.0886 -3.5975 -0.4377 C.ar 1 UNL1111 -0.2362 30 C 5.6953 -2.4734 -1.1632 C.ar 1 UNL1111 -0.0503 31 O 3.9103 -0.5602 1.2989 O.3 1 UNL1111 -0.3386 32 C 3.5287 -0.5829 2.6829 C.3 1 UNL1111 -0.0199 33 C 2.7140 0.6927 2.8299 C.3 1 UNL1111 -0.4584 34 O 4.1578 2.8107 -2.0419 O.2 1 UNL1111 -0.3644 35 H 2.3084 -1.6816 -0.8985 H 1 UNL1111 0.1701 36 H 0.0352 -1.1513 -0.1159 H 1 UNL1111 0.1625 37 H 0.9476 3.0626 -0.2358 H 1 UNL1111 0.1893 38 H -0.2803 2.6547 1.9434 H 1 UNL1111 0.1771 39 H -2.6112 3.0907 2.8134 H 1 UNL1111 0.1709 40 H -5.9505 0.2253 1.4655 H 1 UNL1111 0.1474 41 H -5.8121 1.8838 0.8198 H 1 UNL1111 0.1807 42 H -7.9746 0.7386 0.0948 H 1 UNL1111 0.1758 43 H -6.9680 1.2552 -1.2985 H 1 UNL1111 0.1547 44 H -5.7092 -2.1407 -2.0517 H 1 UNL1111 0.1432 45 H -5.6164 -0.4155 -2.4990 H 1 UNL1111 0.1652 46 H -3.5759 -1.1019 -1.2129 H 1 UNL1111 0.1513 47 H -4.5741 -1.6486 0.1699 H 1 UNL1111 0.1362 48 H -6.4945 -3.6100 -0.4007 H 1 UNL1111 0.1682 49 H -8.2145 -3.8700 -0.0767 H 1 UNL1111 0.1891 50 H -7.6949 -3.4036 -1.7027 H 1 UNL1111 0.1764 51 H -2.0104 0.0257 -0.9999 H 1 UNL1111 0.1741 52 H 4.7891 -2.8077 2.6036 H 1 UNL1111 0.1660 53 H 6.0773 -4.5890 1.4754 H 1 UNL1111 0.1508 54 H 6.6524 -4.3874 -0.9276 H 1 UNL1111 0.1585 55 H 5.9593 -2.4061 -2.2226 H 1 UNL1111 0.1647 56 H 4.4398 -0.5777 3.3056 H 1 UNL1111 0.1306 57 H 2.9317 -1.4895 2.8801 H 1 UNL1111 0.1253 58 H 1.8324 0.6847 2.1727 H 1 UNL1111 0.1636 59 H 2.3665 0.8247 3.8604 H 1 UNL1111 0.1578 60 H 3.3060 1.5785 2.5554 H 1 UNL1111 0.1719 @BOND 1 1 2 2 2 2 3 1 3 2 34 2 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 4 24 1 8 5 6 ar 9 5 35 1 10 6 7 ar 11 6 36 1 12 7 8 ar 13 7 9 1 14 8 37 1 15 9 10 ar 16 9 23 ar 17 10 11 ar 18 10 38 1 19 11 12 ar 20 11 39 1 21 12 13 ar 22 13 14 1 23 13 23 ar 24 14 15 1 25 14 19 1 26 15 16 1 27 15 40 1 28 15 41 1 29 16 17 1 30 16 42 1 31 16 43 1 32 17 18 1 33 17 20 am 34 18 19 1 35 18 44 1 36 18 45 1 37 19 46 1 38 19 47 1 39 20 21 2 40 20 22 1 41 22 48 1 42 22 49 1 43 22 50 1 44 23 51 1 45 24 25 1 46 25 26 ar 47 25 30 ar 48 26 27 ar 49 26 31 1 50 27 28 ar 51 27 52 1 52 28 29 ar 53 28 53 1 54 29 30 ar 55 29 54 1 56 30 55 1 57 31 32 1 58 32 33 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 63 33 60 1