@MOLECULE (1r,3r,7e,9beta,17beta)-9-butyl-17-[(2r)-6-hydroxy-6-methyl-2-heptanyl]-9,10-secoestra-5,7-diene-1,3-diol 85 87 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.5391 0.4548 0.9795 O.3 1 UNL111111111 -0.5766 2 C -8.2142 1.2516 -0.1497 C.3 1 UNL111111111 0.3533 3 C -9.4199 1.2700 -1.1004 C.3 1 UNL111111111 -0.5163 4 C -7.9529 2.6368 0.4437 C.3 1 UNL111111111 -0.4736 5 C -6.9833 0.6547 -0.8618 C.3 1 UNL111111111 -0.3464 6 C -5.7933 0.5038 0.0910 C.3 1 UNL111111111 -0.2590 7 C -4.6591 -0.2814 -0.5793 C.3 1 UNL111111111 -0.2931 8 C -3.4421 -0.4180 0.3638 C.3 1 UNL111111111 -0.0883 9 C -3.7408 -1.4973 1.4121 C.3 1 UNL111111111 -0.4531 10 C -2.1817 -0.7629 -0.4521 C.3 1 UNL111111111 -0.1471 11 C -1.8577 0.3429 -1.5015 C.3 1 UNL111111111 -0.2811 12 C -0.3210 0.4855 -1.5715 C.3 1 UNL111111111 -0.2749 13 C 0.1989 -0.7274 -0.7897 C.3 1 UNL111111111 -0.1570 14 C -0.8539 -0.9070 0.3502 C.3 1 UNL111111111 0.0852 15 C -0.7244 0.1851 1.4168 C.3 1 UNL111111111 -0.4575 16 C -0.6043 -2.2937 0.9576 C.3 1 UNL111111111 -0.2985 17 C 0.8229 -2.3800 1.5221 C.3 1 UNL111111111 -0.2693 18 C 1.9317 -1.9727 0.5277 C.3 1 UNL111111111 -0.1246 19 C 2.2287 -3.0990 -0.4852 C.3 1 UNL111111111 -0.2804 20 C 3.1053 -4.1950 0.1313 C.3 1 UNL111111111 -0.2678 21 C 3.3330 -5.3285 -0.8782 C.3 1 UNL111111111 -0.2500 22 C 4.2328 -6.4126 -0.2853 C.3 1 UNL111111111 -0.4417 23 C 1.5848 -0.7196 -0.2419 C.2 1 UNL111111111 0.0311 24 C 2.4603 0.2723 -0.4616 C.2 1 UNL111111111 -0.2421 25 C 3.8466 0.2537 -0.0194 C.2 1 UNL111111111 -0.1928 26 C 4.4979 1.3123 0.4833 C.2 1 UNL111111111 0.0103 27 C 5.9468 1.2405 0.8570 C.3 1 UNL111111111 -0.3554 28 C 3.8844 2.6564 0.7034 C.3 1 UNL111111111 -0.3527 29 C 4.6541 3.7024 -0.1242 C.3 1 UNL111111111 0.1812 30 O 4.2342 5.0056 0.2492 O.3 1 UNL111111111 -0.5716 31 C 6.1547 3.6921 0.1844 C.3 1 UNL111111111 -0.3697 32 C 6.7524 2.2860 0.0627 C.3 1 UNL111111111 0.1783 33 O 6.8335 1.9078 -1.2929 O.3 1 UNL111111111 -0.5615 34 H -8.6975 -0.4708 0.7249 H 1 UNL111111111 0.3128 35 H -10.3295 1.5592 -0.5589 H 1 UNL111111111 0.1631 36 H -9.2753 1.9863 -1.9142 H 1 UNL111111111 0.1536 37 H -9.6058 0.2883 -1.5448 H 1 UNL111111111 0.1466 38 H -8.8702 3.0571 0.8738 H 1 UNL111111111 0.1578 39 H -7.2242 2.5775 1.2632 H 1 UNL111111111 0.1634 40 H -7.5724 3.3314 -0.3090 H 1 UNL111111111 0.1478 41 H -7.2462 -0.3304 -1.2900 H 1 UNL111111111 0.1397 42 H -6.7067 1.2921 -1.7207 H 1 UNL111111111 0.1461 43 H -5.4284 1.4993 0.4063 H 1 UNL111111111 0.1374 44 H -6.1201 -0.0008 1.0221 H 1 UNL111111111 0.1527 45 H -5.0105 -1.2839 -0.8828 H 1 UNL111111111 0.1372 46 H -4.3705 0.2286 -1.5160 H 1 UNL111111111 0.1365 47 H -3.2807 0.5554 0.8844 H 1 UNL111111111 0.1375 48 H -2.9961 -1.4931 2.2153 H 1 UNL111111111 0.1437 49 H -4.7183 -1.3351 1.8817 H 1 UNL111111111 0.1472 50 H -3.7527 -2.4976 0.9674 H 1 UNL111111111 0.1423 51 H -2.3693 -1.7218 -0.9863 H 1 UNL111111111 0.1331 52 H -2.2727 0.0722 -2.4836 H 1 UNL111111111 0.1312 53 H -2.3185 1.3022 -1.2181 H 1 UNL111111111 0.1381 54 H 0.0472 0.4949 -2.6073 H 1 UNL111111111 0.1350 55 H 0.0059 1.4327 -1.1121 H 1 UNL111111111 0.1396 56 H 0.1282 -1.6178 -1.4742 H 1 UNL111111111 0.1514 57 H -1.0204 1.1645 1.0257 H 1 UNL111111111 0.1471 58 H -1.3497 -0.0300 2.2887 H 1 UNL111111111 0.1437 59 H 0.3112 0.2818 1.7652 H 1 UNL111111111 0.1527 60 H -1.3322 -2.5090 1.7599 H 1 UNL111111111 0.1414 61 H -0.7601 -3.0793 0.1959 H 1 UNL111111111 0.1371 62 H 0.8972 -1.7355 2.4200 H 1 UNL111111111 0.1394 63 H 1.0134 -3.4107 1.8768 H 1 UNL111111111 0.1371 64 H 2.8576 -1.7884 1.1313 H 1 UNL111111111 0.1462 65 H 1.2809 -3.5310 -0.8554 H 1 UNL111111111 0.1410 66 H 2.7371 -2.6750 -1.3733 H 1 UNL111111111 0.1432 67 H 4.0763 -3.7726 0.4504 H 1 UNL111111111 0.1364 68 H 2.6340 -4.5963 1.0475 H 1 UNL111111111 0.1360 69 H 2.3628 -5.7665 -1.1796 H 1 UNL111111111 0.1327 70 H 3.7855 -4.9260 -1.8043 H 1 UNL111111111 0.1352 71 H 4.3773 -7.2387 -0.9902 H 1 UNL111111111 0.1394 72 H 5.2238 -6.0178 -0.0349 H 1 UNL111111111 0.1425 73 H 3.8035 -6.8335 0.6306 H 1 UNL111111111 0.1415 74 H 2.1673 1.1586 -1.0265 H 1 UNL111111111 0.1545 75 H 4.3572 -0.7055 -0.1436 H 1 UNL111111111 0.1566 76 H 6.0708 1.4166 1.9441 H 1 UNL111111111 0.1593 77 H 6.3724 0.2348 0.6657 H 1 UNL111111111 0.1617 78 H 2.8087 2.6732 0.4467 H 1 UNL111111111 0.1536 79 H 3.9283 2.9272 1.7798 H 1 UNL111111111 0.1682 80 H 4.4593 3.5784 -1.2121 H 1 UNL111111111 0.1139 81 H 3.2737 5.1124 0.1297 H 1 UNL111111111 0.3145 82 H 6.6798 4.3835 -0.5053 H 1 UNL111111111 0.1694 83 H 6.3265 4.1007 1.1990 H 1 UNL111111111 0.1662 84 H 7.8261 2.2822 0.3640 H 1 UNL111111111 0.1375 85 H 5.9479 1.7172 -1.6620 H 1 UNL111111111 0.3208 @BOND 1 1 34 1 2 2 3 1 3 2 1 1 4 3 35 1 5 3 36 1 6 3 37 1 7 4 2 1 8 4 38 1 9 4 39 1 10 4 40 1 11 5 2 1 12 5 6 1 13 5 41 1 14 5 42 1 15 6 43 1 16 6 44 1 17 7 6 1 18 7 8 1 19 7 45 1 20 7 46 1 21 8 9 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 8 1 27 10 51 1 28 11 10 1 29 11 52 1 30 11 53 1 31 12 13 1 32 12 11 1 33 12 54 1 34 12 55 1 35 13 14 1 36 13 56 1 37 14 10 1 38 14 16 1 39 15 14 1 40 15 57 1 41 15 58 1 42 15 59 1 43 16 60 1 44 16 61 1 45 17 16 1 46 17 62 1 47 17 63 1 48 18 19 1 49 18 17 1 50 18 64 1 51 19 65 1 52 19 66 1 53 20 21 1 54 20 19 1 55 20 67 1 56 20 68 1 57 21 22 1 58 21 69 1 59 21 70 1 60 22 71 1 61 22 72 1 62 22 73 1 63 23 13 1 64 23 18 1 65 24 23 2 66 24 74 1 67 25 24 1 68 25 75 1 69 26 25 2 70 27 26 1 71 27 76 1 72 27 77 1 73 28 26 1 74 28 78 1 75 28 79 1 76 29 30 1 77 29 28 1 78 29 80 1 79 30 81 1 80 31 32 1 81 31 29 1 82 31 82 1 83 31 83 1 84 32 27 1 85 32 84 1 86 33 32 1 87 33 85 1