@MOLECULE sitamaquine 58 59 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5341 3.2268 0.1468 O.3 1 UNL1111111111 -0.3107 2 N 7.2065 0.1132 0.2278 N.3 1 UNL1111111111 -0.4453 3 N -1.4780 -0.5437 -0.0071 N.pl3 1 UNL1111111111 -0.4965 4 N -3.6296 -2.2075 -0.0356 N.ar 1 UNL1111111111 -0.3716 5 C 3.4946 -0.7421 0.0796 C.3 1 UNL1111111111 -0.2729 6 C 4.7610 0.1145 0.1541 C.3 1 UNL1111111111 -0.2845 7 C 2.2536 0.1570 0.1534 C.3 1 UNL1111111111 -0.2657 8 C 6.0223 -0.7692 0.0947 C.3 1 UNL1111111111 -0.1104 9 C 0.9730 -0.6786 0.0735 C.3 1 UNL1111111111 -0.2960 10 C -0.2527 0.2475 0.1282 C.3 1 UNL1111111111 -0.0650 11 C 7.5983 0.7047 -1.0741 C.3 1 UNL1111111111 -0.0872 12 C 8.3265 -0.5579 0.9147 C.3 1 UNL1111111111 -0.0862 13 C -2.7127 0.0250 0.0461 C.ar 1 UNL1111111111 0.3257 14 C 8.4137 1.9833 -0.8338 C.3 1 UNL1111111111 -0.4469 15 C 8.8789 -1.8205 0.2361 C.3 1 UNL1111111111 -0.4873 16 C -3.8702 -0.8568 -0.0212 C.ar 1 UNL1111111111 -0.0256 17 C -5.1728 -0.3041 -0.0629 C.ar 1 UNL1111111111 0.0482 18 C -2.9145 1.4043 0.1165 C.ar 1 UNL1111111111 -0.4847 19 C -6.2665 -1.2301 -0.1639 C.ar 1 UNL1111111111 0.0613 20 C -5.3469 1.0922 -0.0143 C.ar 1 UNL1111111111 -0.3905 21 C -4.2274 1.9041 0.0892 C.ar 1 UNL1111111111 0.3485 22 C -6.0026 -2.5783 -0.2030 C.ar 1 UNL1111111111 -0.2432 23 C -7.6673 -0.7266 -0.2228 C.3 1 UNL1111111111 -0.4487 24 C -4.6542 -3.0316 -0.1286 C.ar 1 UNL1111111111 0.0246 25 C -3.4610 4.1410 0.3131 C.3 1 UNL1111111111 -0.2004 26 H 3.4850 -1.3310 -0.8568 H 1 UNL1111111111 0.1374 27 H 3.4816 -1.4793 0.9040 H 1 UNL1111111111 0.1385 28 H 4.7757 0.8571 -0.6642 H 1 UNL1111111111 0.1408 29 H 4.7799 0.7091 1.0885 H 1 UNL1111111111 0.1541 30 H 2.2796 0.8978 -0.6689 H 1 UNL1111111111 0.1390 31 H 2.2713 0.7437 1.0919 H 1 UNL1111111111 0.1397 32 H 6.0008 -1.4925 0.9383 H 1 UNL1111111111 0.1355 33 H 6.0336 -1.3709 -0.8371 H 1 UNL1111111111 0.1144 34 H 0.9632 -1.2738 -0.8605 H 1 UNL1111111111 0.1510 35 H 0.9402 -1.4104 0.9038 H 1 UNL1111111111 0.1484 36 H -0.2048 1.0007 -0.6948 H 1 UNL1111111111 0.1436 37 H -0.2686 0.8129 1.0904 H 1 UNL1111111111 0.1395 38 H 8.1700 -0.0010 -1.7126 H 1 UNL1111111111 0.1118 39 H 6.6754 0.9667 -1.6376 H 1 UNL1111111111 0.1324 40 H 7.9805 -0.8030 1.9448 H 1 UNL1111111111 0.1366 41 H 9.1417 0.1902 1.0387 H 1 UNL1111111111 0.1397 42 H -1.4067 -1.5565 -0.0093 H 1 UNL1111111111 0.3386 43 H 8.5115 2.5643 -1.7555 H 1 UNL1111111111 0.1402 44 H 9.4200 1.7612 -0.4654 H 1 UNL1111111111 0.1426 45 H 7.9239 2.6164 -0.0818 H 1 UNL1111111111 0.1606 46 H 8.1096 -2.5912 0.1284 H 1 UNL1111111111 0.1464 47 H 9.2718 -1.6021 -0.7623 H 1 UNL1111111111 0.1475 48 H 9.6973 -2.2507 0.8230 H 1 UNL1111111111 0.1490 49 H -2.0723 2.0789 0.1703 H 1 UNL1111111111 0.1734 50 H -6.3360 1.5336 -0.0565 H 1 UNL1111111111 0.1803 51 H -6.8001 -3.3108 -0.2895 H 1 UNL1111111111 0.1617 52 H -7.9252 -0.1754 0.6946 H 1 UNL1111111111 0.1682 53 H -7.7990 -0.0352 -1.0675 H 1 UNL1111111111 0.1679 54 H -8.4029 -1.5316 -0.3394 H 1 UNL1111111111 0.1536 55 H -4.4300 -4.1007 -0.1393 H 1 UNL1111111111 0.1652 56 H -3.9810 5.1034 0.3836 H 1 UNL1111111111 0.1467 57 H -2.8017 4.1239 -0.5616 H 1 UNL1111111111 0.1329 58 H -2.9081 3.9370 1.2345 H 1 UNL1111111111 0.1340 @BOND 1 1 21 1 2 1 25 1 3 2 8 1 4 2 11 1 5 2 12 1 6 3 10 1 7 3 13 1 8 3 42 1 9 4 16 ar 10 4 24 ar 11 5 6 1 12 5 7 1 13 5 26 1 14 5 27 1 15 6 8 1 16 6 28 1 17 6 29 1 18 7 9 1 19 7 30 1 20 7 31 1 21 8 32 1 22 8 33 1 23 9 10 1 24 9 34 1 25 9 35 1 26 10 36 1 27 10 37 1 28 11 14 1 29 11 38 1 30 11 39 1 31 12 15 1 32 12 40 1 33 12 41 1 34 13 16 ar 35 13 18 ar 36 14 43 1 37 14 44 1 38 14 45 1 39 15 46 1 40 15 47 1 41 15 48 1 42 16 17 ar 43 17 19 ar 44 17 20 ar 45 18 21 ar 46 18 49 1 47 19 22 ar 48 19 23 1 49 20 21 ar 50 20 50 1 51 22 24 ar 52 22 51 1 53 23 52 1 54 23 53 1 55 23 54 1 56 24 55 1 57 25 56 1 58 25 57 1 59 25 58 1