@MOLECULE deserpidine 80 85 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6935 -2.7382 1.5778 O.3 1 UNL11 -0.4000 2 O -2.0437 -0.2491 0.8990 O.3 1 UNL11 -0.4509 3 O 3.1847 -2.9617 0.1893 O.3 1 UNL11 -0.4392 4 O 1.2038 -3.5696 -0.6673 O.2 1 UNL11 -0.4983 5 O -2.7850 0.9949 2.6181 O.2 1 UNL11 -0.4943 6 O -5.5412 -0.1011 -2.6293 O.3 1 UNL11 -0.3062 7 O -7.6696 1.2256 1.4583 O.3 1 UNL11 -0.2889 8 O -7.8207 0.6577 -1.3365 O.3 1 UNL11 -0.3073 9 N 2.3408 2.2546 -0.3898 N.3 1 UNL11 -0.4114 10 N 5.0200 -0.3029 -0.9318 N.ar 1 UNL11 -0.3868 11 C 2.0820 -0.4689 0.6456 C.3 1 UNL11 -0.1091 12 C 1.5196 0.7237 1.4399 C.3 1 UNL11 -0.1052 13 C 2.0168 -0.1611 -0.8554 C.3 1 UNL11 -0.3076 14 C 1.3331 -1.7655 0.9871 C.3 1 UNL11 -0.2338 15 C 2.8511 1.0897 -1.1636 C.3 1 UNL11 0.0549 16 C 2.3106 2.0011 1.0736 C.3 1 UNL11 -0.1239 17 C 0.0248 0.9102 1.1791 C.3 1 UNL11 -0.3335 18 C -0.1936 -1.6378 0.8344 C.3 1 UNL11 0.0860 19 C -0.7487 -0.3629 1.5091 C.3 1 UNL11 0.1065 20 C 4.3095 0.9003 -0.8900 C.ar 1 UNL11 0.0262 21 C 3.1615 3.4518 -0.6986 C.3 1 UNL11 -0.1115 22 C 4.6814 3.3373 -0.3889 C.3 1 UNL11 -0.2911 23 C 5.1521 1.9481 -0.5541 C.ar 1 UNL11 -0.1227 24 C 1.8252 -2.8711 0.0868 C.2 1 UNL11 0.6062 25 C 6.4582 1.3930 -0.3436 C.ar 1 UNL11 -0.0778 26 C 6.3387 -0.0210 -0.5562 C.ar 1 UNL11 0.1058 27 C -1.8106 -3.3730 0.9822 C.3 1 UNL11 -0.1892 28 C 7.7009 1.9284 0.0043 C.ar 1 UNL11 -0.1089 29 C -2.9878 0.4730 1.5520 C.2 1 UNL11 0.6153 30 C 7.4312 -0.8845 -0.4156 C.ar 1 UNL11 -0.2060 31 C 8.7782 1.0707 0.1422 C.ar 1 UNL11 -0.1894 32 C 3.8049 -3.9904 -0.5723 C.3 1 UNL11 -0.1678 33 C 8.6430 -0.3184 -0.0632 C.ar 1 UNL11 -0.1177 34 C -4.2399 0.4911 0.7638 C.ar 1 UNL11 -0.0568 35 C -5.4138 0.8429 1.4103 C.ar 1 UNL11 -0.2146 36 C -4.2232 0.1652 -0.5946 C.ar 1 UNL11 -0.2686 37 C -5.4174 0.1923 -1.3071 C.ar 1 UNL11 0.1863 38 C -6.6199 0.8597 0.6860 C.ar 1 UNL11 0.2033 39 C -6.6336 0.5315 -0.6760 C.ar 1 UNL11 0.0177 40 C -4.3523 -0.4801 -3.3132 C.3 1 UNL11 -0.2038 41 C -8.9600 1.2879 0.8640 C.3 1 UNL11 -0.1928 42 C -8.1153 -0.3836 -2.2657 C.3 1 UNL11 -0.2003 43 H 3.1549 -0.6061 0.9452 H 1 UNL11 0.1591 44 H 1.6721 0.5332 2.5320 H 1 UNL11 0.1419 45 H 0.9669 0.0144 -1.1694 H 1 UNL11 0.1677 46 H 2.3717 -1.0103 -1.4661 H 1 UNL11 0.1413 47 H 1.5550 -2.0519 2.0527 H 1 UNL11 0.1963 48 H 2.7175 1.3496 -2.2539 H 1 UNL11 0.1575 49 H 3.3340 1.9258 1.5053 H 1 UNL11 0.1314 50 H 1.8220 2.8831 1.5445 H 1 UNL11 0.1431 51 H -0.3715 1.7534 1.7812 H 1 UNL11 0.1643 52 H -0.1484 1.2120 0.1245 H 1 UNL11 0.1758 53 H -0.5016 -1.6845 -0.2335 H 1 UNL11 0.1523 54 H -0.8696 -0.5164 2.6050 H 1 UNL11 0.1588 55 H 2.7289 4.3150 -0.1508 H 1 UNL11 0.1410 56 H 3.0230 3.6685 -1.7814 H 1 UNL11 0.1432 57 H 5.2442 4.0255 -1.0520 H 1 UNL11 0.1557 58 H 4.8888 3.6854 0.6442 H 1 UNL11 0.1519 59 H 4.5952 -1.2071 -0.8972 H 1 UNL11 0.3242 60 H -2.6357 -2.6656 0.8440 H 1 UNL11 0.1353 61 H -1.5220 -3.8404 0.0341 H 1 UNL11 0.1308 62 H -2.0784 -4.1384 1.7206 H 1 UNL11 0.1422 63 H 7.8061 2.9987 0.1598 H 1 UNL11 0.1510 64 H 7.3258 -1.9505 -0.5792 H 1 UNL11 0.1551 65 H 9.7541 1.4657 0.4146 H 1 UNL11 0.1487 66 H 3.3918 -4.9679 -0.3001 H 1 UNL11 0.1428 67 H 3.6613 -3.8065 -1.6419 H 1 UNL11 0.1365 68 H 4.8592 -3.9153 -0.2820 H 1 UNL11 0.1460 69 H 9.5194 -0.9526 0.0607 H 1 UNL11 0.1459 70 H -5.4194 1.1095 2.4701 H 1 UNL11 0.1986 71 H -3.2830 -0.0984 -1.0749 H 1 UNL11 0.1872 72 H -3.6273 0.3407 -3.3176 H 1 UNL11 0.1407 73 H -3.9258 -1.3937 -2.8863 H 1 UNL11 0.1401 74 H -4.7229 -0.6667 -4.3294 H 1 UNL11 0.1471 75 H -8.9842 2.0297 0.0579 H 1 UNL11 0.1462 76 H -9.2744 0.3039 0.5047 H 1 UNL11 0.1382 77 H -9.5799 1.6136 1.7099 H 1 UNL11 0.1464 78 H -7.7520 -1.3585 -1.9335 H 1 UNL11 0.1356 79 H -7.6865 -0.1191 -3.2402 H 1 UNL11 0.1455 80 H -9.2110 -0.3678 -2.3082 H 1 UNL11 0.1417 @BOND 1 1 18 1 2 1 27 1 3 2 19 1 4 2 29 1 5 3 24 1 6 3 32 1 7 4 24 2 8 5 29 2 9 6 37 1 10 6 40 1 11 7 38 1 12 7 41 1 13 8 39 1 14 8 42 1 15 9 15 1 16 9 16 1 17 9 21 1 18 10 20 ar 19 10 26 ar 20 10 59 1 21 11 12 1 22 11 13 1 23 11 14 1 24 11 43 1 25 12 16 1 26 12 17 1 27 12 44 1 28 13 15 1 29 13 45 1 30 13 46 1 31 14 18 1 32 14 24 1 33 14 47 1 34 15 20 1 35 15 48 1 36 16 49 1 37 16 50 1 38 17 19 1 39 17 51 1 40 17 52 1 41 18 19 1 42 18 53 1 43 19 54 1 44 20 23 ar 45 21 22 1 46 21 55 1 47 21 56 1 48 22 23 1 49 22 57 1 50 22 58 1 51 23 25 ar 52 25 26 ar 53 25 28 ar 54 26 30 ar 55 27 60 1 56 27 61 1 57 27 62 1 58 28 31 ar 59 28 63 1 60 29 34 1 61 30 33 ar 62 30 64 1 63 31 33 ar 64 31 65 1 65 32 66 1 66 32 67 1 67 32 68 1 68 33 69 1 69 34 35 ar 70 34 36 ar 71 35 38 ar 72 35 70 1 73 36 37 ar 74 36 71 1 75 37 39 ar 76 38 39 ar 77 40 72 1 78 40 73 1 79 40 74 1 80 41 75 1 81 41 76 1 82 41 77 1 83 42 78 1 84 42 79 1 85 42 80 1