@MOLECULE (1s,3r,5z,7e,9xi,20r)-20-[(5-hydroxy-5-methylhexyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol 78 80 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1046 1.6192 -0.1006 O.3 1 UNL1111111111 -0.4262 2 O -7.3505 -3.6281 -0.1448 O.3 1 UNL1111111111 -0.5740 3 O -5.2639 -0.6262 -2.3380 O.3 1 UNL1111111111 -0.5393 4 O 7.4681 -2.9082 -1.1937 O.3 1 UNL1111111111 -0.5768 5 C 0.3343 1.3378 0.5637 C.3 1 UNL1111111111 0.1022 6 C -1.0414 1.8971 1.0533 C.3 1 UNL1111111111 -0.1590 7 C 1.0331 2.6500 0.1138 C.3 1 UNL1111111111 -0.1715 8 C -1.4432 2.8788 -0.0565 C.3 1 UNL1111111111 -0.2732 9 C -0.1017 3.4878 -0.5327 C.3 1 UNL1111111111 -0.2735 10 C 0.9973 0.6344 1.7542 C.3 1 UNL1111111111 -0.3008 11 C -1.9269 0.7518 1.4180 C.2 1 UNL1111111111 0.0441 12 C 2.2164 2.4430 -0.8452 C.3 1 UNL1111111111 0.1320 13 C 0.1736 0.3618 -0.6076 C.3 1 UNL1111111111 -0.4600 14 C 0.0953 -0.4988 2.2707 C.3 1 UNL1111111111 -0.2512 15 C -1.3497 -0.0415 2.5574 C.3 1 UNL1111111111 -0.2891 16 C 2.9197 3.7660 -1.1678 C.3 1 UNL1111111111 -0.4984 17 C -3.0850 0.4895 0.7948 C.2 1 UNL1111111111 -0.2419 18 C 4.0524 0.9164 -0.8908 C.3 1 UNL1111111111 -0.0344 19 C -3.9583 -0.6318 1.0796 C.2 1 UNL1111111111 -0.1419 20 C 4.8382 0.0854 0.1300 C.3 1 UNL1111111111 -0.2935 21 C -5.2018 -0.7520 0.5820 C.2 1 UNL1111111111 -0.0210 22 C -6.0387 -1.9676 0.8404 C.3 1 UNL1111111111 -0.3100 23 C 6.0220 -0.6011 -0.5552 C.3 1 UNL1111111111 -0.2601 24 C -5.8559 0.2473 -0.2678 C.2 1 UNL1111111111 0.0126 25 C -6.4952 -2.5558 -0.5045 C.3 1 UNL1111111111 0.1880 26 C -6.4092 -0.2853 -1.5714 C.3 1 UNL1111111111 0.1476 27 C -7.2823 -1.5244 -1.3286 C.3 1 UNL1111111111 -0.4058 28 C 6.8584 -1.3815 0.4647 C.3 1 UNL1111111111 -0.3019 29 C 8.0563 -2.0905 -0.1943 C.3 1 UNL1111111111 0.3523 30 C -5.9995 1.5294 0.0751 C.2 1 UNL1111111111 -0.3293 31 C 9.0409 -1.1194 -0.8556 C.3 1 UNL1111111111 -0.5129 32 C 8.7804 -2.9916 0.8164 C.3 1 UNL1111111111 -0.5168 33 H -0.8680 2.4992 1.9845 H 1 UNL1111111111 0.1468 34 H 1.4151 3.1733 1.0206 H 1 UNL1111111111 0.1461 35 H -2.1393 3.6478 0.3064 H 1 UNL1111111111 0.1335 36 H -1.9536 2.3608 -0.8862 H 1 UNL1111111111 0.1461 37 H -0.0392 3.4651 -1.6316 H 1 UNL1111111111 0.1354 38 H -0.0192 4.5437 -0.2356 H 1 UNL1111111111 0.1317 39 H 1.9850 0.2338 1.4528 H 1 UNL1111111111 0.1575 40 H 1.2070 1.3570 2.5619 H 1 UNL1111111111 0.1351 41 H 1.9026 1.9241 -1.7760 H 1 UNL1111111111 0.1180 42 H 1.1267 -0.1235 -0.8443 H 1 UNL1111111111 0.1472 43 H -0.5531 -0.4269 -0.3750 H 1 UNL1111111111 0.1573 44 H -0.1900 0.8656 -1.5087 H 1 UNL1111111111 0.1446 45 H 0.5327 -0.9310 3.1890 H 1 UNL1111111111 0.1286 46 H 0.0761 -1.3199 1.5281 H 1 UNL1111111111 0.1410 47 H -1.9696 -0.9286 2.7919 H 1 UNL1111111111 0.1425 48 H -1.3680 0.5805 3.4761 H 1 UNL1111111111 0.1462 49 H 3.4009 4.1739 -0.2705 H 1 UNL1111111111 0.1598 50 H 3.7006 3.6309 -1.9218 H 1 UNL1111111111 0.1446 51 H 2.2168 4.5151 -1.5430 H 1 UNL1111111111 0.1493 52 H -3.4201 1.1374 -0.0227 H 1 UNL1111111111 0.1665 53 H 4.6988 1.6371 -1.4191 H 1 UNL1111111111 0.1121 54 H 3.5290 0.2804 -1.6252 H 1 UNL1111111111 0.1143 55 H -3.5418 -1.4218 1.7093 H 1 UNL1111111111 0.1483 56 H 5.1833 0.7424 0.9518 H 1 UNL1111111111 0.1502 57 H 4.1707 -0.6584 0.6041 H 1 UNL1111111111 0.1494 58 H -6.9235 -1.7123 1.4606 H 1 UNL1111111111 0.1660 59 H -5.4958 -2.7412 1.4181 H 1 UNL1111111111 0.1608 60 H 5.6652 -1.2944 -1.3447 H 1 UNL1111111111 0.1581 61 H 6.6500 0.1481 -1.0715 H 1 UNL1111111111 0.1333 62 H -5.6340 -2.9623 -1.0793 H 1 UNL1111111111 0.1264 63 H -6.9688 0.4935 -2.1384 H 1 UNL1111111111 0.1182 64 H -8.2040 -1.2403 -0.7839 H 1 UNL1111111111 0.1695 65 H -7.6179 -1.9618 -2.2827 H 1 UNL1111111111 0.1417 66 H 7.2214 -0.7106 1.2632 H 1 UNL1111111111 0.1408 67 H 6.2186 -2.1410 0.9573 H 1 UNL1111111111 0.1536 68 H -5.6337 1.9318 1.0093 H 1 UNL1111111111 0.1596 69 H -6.4833 2.2693 -0.5404 H 1 UNL1111111111 0.1445 70 H -7.6720 -4.1016 -0.9313 H 1 UNL1111111111 0.3129 71 H -5.5238 -1.0831 -3.1595 H 1 UNL1111111111 0.3057 72 H 9.3570 -0.3369 -0.1591 H 1 UNL1111111111 0.1561 73 H 9.9394 -1.6313 -1.2121 H 1 UNL1111111111 0.1458 74 H 8.5797 -0.6293 -1.7221 H 1 UNL1111111111 0.1624 75 H 9.6331 -3.5053 0.3632 H 1 UNL1111111111 0.1478 76 H 9.1533 -2.4164 1.6688 H 1 UNL1111111111 0.1545 77 H 8.1027 -3.7641 1.2005 H 1 UNL1111111111 0.1619 78 H 8.1428 -3.4079 -1.6841 H 1 UNL1111111111 0.3126 @BOND 1 1 12 1 2 1 18 1 3 2 25 1 4 2 70 1 5 3 26 1 6 3 71 1 7 4 29 1 8 4 78 1 9 5 6 1 10 5 7 1 11 5 10 1 12 5 13 1 13 6 8 1 14 6 11 1 15 6 33 1 16 7 9 1 17 7 12 1 18 7 34 1 19 8 9 1 20 8 35 1 21 8 36 1 22 9 37 1 23 9 38 1 24 10 14 1 25 10 39 1 26 10 40 1 27 11 15 1 28 11 17 2 29 12 16 1 30 12 41 1 31 13 42 1 32 13 43 1 33 13 44 1 34 14 15 1 35 14 45 1 36 14 46 1 37 15 47 1 38 15 48 1 39 16 49 1 40 16 50 1 41 16 51 1 42 17 19 1 43 17 52 1 44 18 20 1 45 18 53 1 46 18 54 1 47 19 21 2 48 19 55 1 49 20 23 1 50 20 56 1 51 20 57 1 52 21 22 1 53 21 24 1 54 22 25 1 55 22 58 1 56 22 59 1 57 23 28 1 58 23 60 1 59 23 61 1 60 24 26 1 61 24 30 2 62 25 27 1 63 25 62 1 64 26 27 1 65 26 63 1 66 27 64 1 67 27 65 1 68 28 29 1 69 28 66 1 70 28 67 1 71 29 31 1 72 29 32 1 73 30 68 1 74 30 69 1 75 31 72 1 76 31 73 1 77 31 74 1 78 32 75 1 79 32 76 1 80 32 77 1