@MOLECULE methyl 16,17-didehydroyohimban-16-carboxylate 49 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8430 2.5221 0.8421 O.3 1 UNL1111111111 -0.3902 2 O -3.5906 2.5064 -1.2730 O.2 1 UNL1111111111 -0.4955 3 N 0.0650 -2.0846 0.0592 N.3 1 UNL1111111111 -0.4252 4 N 2.0204 1.0408 -0.5838 N.ar 1 UNL1111111111 -0.3897 5 C -2.3546 -1.7766 0.2651 C.3 1 UNL1111111111 -0.1093 6 C -2.2635 -0.4116 -0.4519 C.3 1 UNL1111111111 -0.0978 7 C 0.2081 -0.7756 -0.6492 C.3 1 UNL1111111111 0.0541 8 C -0.8855 0.1913 -0.1354 C.3 1 UNL1111111111 -0.2974 9 C -1.2426 -2.7060 -0.2566 C.3 1 UNL1111111111 -0.1305 10 C -3.7375 -2.3927 0.0346 C.3 1 UNL1111111111 -0.2830 11 C 1.5884 -0.2729 -0.3755 C.ar 1 UNL1111111111 0.0633 12 C 1.1801 -3.0130 -0.2627 C.3 1 UNL1111111111 -0.1048 13 C -3.4162 0.4452 -0.0338 C.2 1 UNL1111111111 -0.1350 14 C 2.6510 -1.0564 0.0494 C.ar 1 UNL1111111111 -0.1046 15 C 2.4961 -2.4885 0.3627 C.3 1 UNL1111111111 -0.2512 16 C -4.8046 -1.4993 0.6852 C.3 1 UNL1111111111 -0.2716 17 C -4.5607 -0.0442 0.4581 C.2 1 UNL1111111111 -0.0961 18 C 3.8043 -0.2096 0.1446 C.ar 1 UNL1111111111 -0.0778 19 C 3.3745 1.1031 -0.2451 C.ar 1 UNL1111111111 0.1117 20 C -3.3034 1.8981 -0.2738 C.2 1 UNL1111111111 0.5884 21 C 5.1361 -0.4061 0.5202 C.ar 1 UNL1111111111 -0.1054 22 C 4.2521 2.1938 -0.2633 C.ar 1 UNL1111111111 -0.2138 23 C 5.9981 0.6768 0.5046 C.ar 1 UNL1111111111 -0.1969 24 C 5.5618 1.9602 0.1138 C.ar 1 UNL1111111111 -0.1182 25 C -2.8190 3.9447 0.7768 C.3 1 UNL1111111111 -0.1785 26 H -2.1943 -1.6172 1.3613 H 1 UNL1111111111 0.1643 27 H -2.3452 -0.5665 -1.5613 H 1 UNL1111111111 0.1555 28 H 0.0856 -0.8975 -1.7627 H 1 UNL1111111111 0.1313 29 H -0.7714 0.3418 0.9576 H 1 UNL1111111111 0.1759 30 H -0.7741 1.1841 -0.6023 H 1 UNL1111111111 0.1390 31 H -1.2968 -3.6780 0.2809 H 1 UNL1111111111 0.1389 32 H -1.3804 -2.9173 -1.3369 H 1 UNL1111111111 0.1156 33 H -3.7868 -3.4131 0.4571 H 1 UNL1111111111 0.1370 34 H -3.9361 -2.5009 -1.0480 H 1 UNL1111111111 0.1433 35 H 1.3153 -3.1554 -1.3546 H 1 UNL1111111111 0.1173 36 H 0.9429 -4.0048 0.1776 H 1 UNL1111111111 0.1344 37 H 3.3541 -3.0840 -0.0036 H 1 UNL1111111111 0.1454 38 H 2.4662 -2.6270 1.4667 H 1 UNL1111111111 0.1629 39 H -4.8339 -1.6897 1.7813 H 1 UNL1111111111 0.1569 40 H -5.8087 -1.7806 0.3068 H 1 UNL1111111111 0.1505 41 H -5.3909 0.6076 0.7358 H 1 UNL1111111111 0.1494 42 H 1.4334 1.8161 -0.7820 H 1 UNL1111111111 0.3154 43 H 5.4751 -1.3934 0.8227 H 1 UNL1111111111 0.1500 44 H 3.9136 3.1787 -0.5616 H 1 UNL1111111111 0.1546 45 H 7.0368 0.5474 0.7978 H 1 UNL1111111111 0.1475 46 H 6.2798 2.7787 0.1142 H 1 UNL1111111111 0.1454 47 H -2.1348 4.2782 -0.0104 H 1 UNL1111111111 0.1402 48 H -2.4629 4.2331 1.7718 H 1 UNL1111111111 0.1473 49 H -3.8281 4.3275 0.5901 H 1 UNL1111111111 0.1372 @BOND 1 1 20 1 2 1 25 1 3 2 20 2 4 3 7 1 5 3 9 1 6 3 12 1 7 4 11 ar 8 4 19 ar 9 4 42 1 10 5 6 1 11 5 9 1 12 5 10 1 13 5 26 1 14 6 8 1 15 6 13 1 16 6 27 1 17 7 8 1 18 7 11 1 19 7 28 1 20 8 29 1 21 8 30 1 22 9 31 1 23 9 32 1 24 10 16 1 25 10 33 1 26 10 34 1 27 11 14 ar 28 12 15 1 29 12 35 1 30 12 36 1 31 13 17 2 32 13 20 1 33 14 15 1 34 14 18 ar 35 15 37 1 36 15 38 1 37 16 17 1 38 16 39 1 39 16 40 1 40 17 41 1 41 18 19 ar 42 18 21 ar 43 19 22 ar 44 21 23 ar 45 21 43 1 46 22 24 ar 47 22 44 1 48 23 24 ar 49 23 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 25 49 1