@MOLECULE 5-[(3s,5s,9r,10s,12r,13r,14r,17r)-12-(3-carboxy-2-methylpropyl)-3,8,12,14,17-pentahydroxy-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-3-methylhexanoic acid (non-preferred name) 93 96 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.5017 2.8529 1.3291 O.3 1 UNL1 -0.5720 2 O 1.1969 0.9938 -1.7770 O.3 1 UNL1 -0.6192 3 O -0.1274 -0.9373 2.2757 O.3 1 UNL1 -0.5904 4 O -1.4052 0.7857 -1.1378 O.3 1 UNL1 -0.6054 5 O -3.1004 1.8652 1.8154 O.3 1 UNL1 -0.5778 6 O 8.1089 -0.5752 -0.8810 O.3 1 UNL1 -0.5761 7 O 0.1422 -5.9100 -0.3230 O.3 1 UNL1 -0.5692 8 O -1.8153 -5.2871 0.5324 O.2 1 UNL1 -0.5091 9 O -8.5698 0.4715 -0.9347 O.3 1 UNL1 -0.5509 10 O -7.4451 -1.1802 -1.8342 O.2 1 UNL1 -0.4283 11 C -0.2285 1.1409 0.9905 C.3 1 UNL1 -0.0994 12 C 0.8014 2.1448 0.3301 C.3 1 UNL1 0.2307 13 C 1.8591 1.5001 -0.6336 C.3 1 UNL1 0.2574 14 C 2.5823 0.2881 0.0044 C.3 1 UNL1 -0.1926 15 C 0.3831 -0.2968 1.1163 C.3 1 UNL1 0.3185 16 C -1.5268 1.3811 0.1471 C.3 1 UNL1 0.2678 17 C 4.1209 0.4503 0.1456 C.3 1 UNL1 0.0814 18 C 1.9080 -0.1401 1.3072 C.3 1 UNL1 -0.3631 19 C -0.0245 3.2418 -0.3768 C.3 1 UNL1 -0.3016 20 C -1.4973 2.8896 -0.1919 C.3 1 UNL1 -0.3030 21 C 4.6296 0.8025 -1.2757 C.3 1 UNL1 -0.1078 22 C 2.7803 2.6114 -1.1654 C.3 1 UNL1 -0.3033 23 C 4.1111 2.1597 -1.7735 C.3 1 UNL1 -0.2686 24 C -0.5065 1.6593 2.4107 C.3 1 UNL1 -0.4340 25 C -2.9339 0.9784 0.7224 C.3 1 UNL1 0.2809 26 C 0.0264 -1.3140 0.0114 C.3 1 UNL1 -0.3187 27 C 4.7149 -0.9281 0.5507 C.3 1 UNL1 -0.2944 28 C 6.1632 0.7787 -1.3678 C.3 1 UNL1 -0.3558 29 C 4.5258 1.4853 1.1967 C.3 1 UNL1 -0.4671 30 C 6.2407 -0.9643 0.4608 C.3 1 UNL1 -0.2984 31 C 6.6909 -0.6010 -0.9577 C.3 1 UNL1 0.1681 32 C -4.0177 1.3112 -0.3346 C.3 1 UNL1 -0.3658 33 C 0.2615 -2.7958 0.3759 C.3 1 UNL1 -0.0356 34 C -3.0166 -0.4564 1.2191 C.3 1 UNL1 -0.5262 35 C -5.3712 0.6058 -0.1567 C.3 1 UNL1 -0.0505 36 C -0.4690 -3.6651 -0.6821 C.3 1 UNL1 -0.3712 37 C 1.7353 -3.1984 0.4047 C.3 1 UNL1 -0.4585 38 C -6.2157 0.8585 -1.4263 C.3 1 UNL1 -0.4186 39 C -6.1208 1.1067 1.0804 C.3 1 UNL1 -0.4679 40 C -0.8274 -4.9860 -0.0834 C.2 1 UNL1 0.6462 41 C -7.4115 -0.0512 -1.4334 C.2 1 UNL1 0.6291 42 H 2.2006 2.3061 1.7438 H 1 UNL1 0.3213 43 H 0.2234 0.9327 -1.6456 H 1 UNL1 0.3560 44 H 0.1614 -0.5095 3.1021 H 1 UNL1 0.3247 45 H -1.6600 -0.1640 -1.1392 H 1 UNL1 0.3306 46 H -3.9760 1.7449 2.2332 H 1 UNL1 0.3214 47 H 8.4997 -0.2775 -1.7209 H 1 UNL1 0.3134 48 H -0.0545 -6.7991 0.0606 H 1 UNL1 0.3533 49 H -8.5031 1.3894 -0.6001 H 1 UNL1 0.3385 50 H 2.4394 -0.5533 -0.7390 H 1 UNL1 0.1739 51 H 2.1221 0.5653 2.1300 H 1 UNL1 0.1388 52 H 2.3250 -1.1066 1.6579 H 1 UNL1 0.1683 53 H 0.2286 3.3062 -1.4511 H 1 UNL1 0.1605 54 H 0.2189 4.2303 0.0587 H 1 UNL1 0.1666 55 H -1.9591 3.4754 0.6253 H 1 UNL1 0.1697 56 H -2.0811 3.1009 -1.1038 H 1 UNL1 0.1528 57 H 4.2327 0.0144 -1.9685 H 1 UNL1 0.1410 58 H 2.9722 3.3462 -0.3562 H 1 UNL1 0.1567 59 H 2.2189 3.1728 -1.9440 H 1 UNL1 0.1542 60 H 4.0072 2.1097 -2.8765 H 1 UNL1 0.1393 61 H 4.8660 2.9476 -1.5816 H 1 UNL1 0.1335 62 H 0.3802 1.6317 3.0510 H 1 UNL1 0.1374 63 H -1.3136 1.0992 2.9024 H 1 UNL1 0.1661 64 H -0.8308 2.7120 2.3897 H 1 UNL1 0.1751 65 H 0.5731 -1.0623 -0.9203 H 1 UNL1 0.1748 66 H -1.0592 -1.2201 -0.2062 H 1 UNL1 0.1361 67 H 4.2906 -1.7211 -0.0942 H 1 UNL1 0.1382 68 H 4.4084 -1.1771 1.5835 H 1 UNL1 0.1382 69 H 6.6086 1.5544 -0.7163 H 1 UNL1 0.1574 70 H 6.4852 1.0253 -2.3947 H 1 UNL1 0.1371 71 H 4.0837 2.4692 1.0029 H 1 UNL1 0.1542 72 H 5.6142 1.6331 1.1996 H 1 UNL1 0.1573 73 H 4.2468 1.1717 2.2070 H 1 UNL1 0.1375 74 H 6.6270 -1.9651 0.7335 H 1 UNL1 0.1484 75 H 6.7029 -0.2687 1.1875 H 1 UNL1 0.1564 76 H 6.4059 -1.3848 -1.6928 H 1 UNL1 0.1111 77 H -3.6187 1.0811 -1.3450 H 1 UNL1 0.1694 78 H -4.1730 2.4096 -0.3286 H 1 UNL1 0.1599 79 H -0.1922 -2.9856 1.3830 H 1 UNL1 0.1674 80 H -2.1536 -0.7174 1.8563 H 1 UNL1 0.2026 81 H -3.0628 -1.1876 0.4062 H 1 UNL1 0.1567 82 H -3.8989 -0.6206 1.8498 H 1 UNL1 0.1603 83 H -5.2078 -0.4986 -0.0637 H 1 UNL1 0.1572 84 H 0.1740 -3.7912 -1.5788 H 1 UNL1 0.1825 85 H -1.3997 -3.1754 -1.0359 H 1 UNL1 0.1705 86 H 2.2862 -2.8073 -0.4576 H 1 UNL1 0.1478 87 H 1.8500 -4.2912 0.3926 H 1 UNL1 0.1587 88 H 2.2299 -2.8440 1.3172 H 1 UNL1 0.1473 89 H -5.6073 0.6477 -2.3345 H 1 UNL1 0.1850 90 H -6.4975 1.9240 -1.5043 H 1 UNL1 0.1638 91 H -6.2727 2.1912 1.0573 H 1 UNL1 0.1471 92 H -5.5806 0.8669 2.0052 H 1 UNL1 0.1463 93 H -7.1057 0.6290 1.1756 H 1 UNL1 0.1581 @BOND 1 60 23 1 2 70 28 1 3 89 38 1 4 57 21 1 5 59 22 1 6 10 41 2 7 2 43 1 8 2 13 1 9 23 61 1 10 23 21 1 11 23 22 1 12 47 6 1 13 76 31 1 14 84 36 1 15 90 38 1 16 53 19 1 17 41 38 1 18 41 9 1 19 38 35 1 20 28 21 1 21 28 31 1 22 28 69 1 23 77 32 1 24 21 17 1 25 22 13 1 26 22 58 1 27 45 4 1 28 4 16 1 29 56 20 1 30 85 36 1 31 31 6 1 32 31 30 1 33 9 49 1 34 65 26 1 35 50 14 1 36 36 40 1 37 36 33 1 38 13 14 1 39 13 12 1 40 86 37 1 41 19 20 1 42 19 54 1 43 19 12 1 44 32 78 1 45 32 35 1 46 32 25 1 47 7 40 1 48 7 48 1 49 66 26 1 50 20 16 1 51 20 55 1 52 35 83 1 53 35 39 1 54 67 27 1 55 40 8 2 56 14 17 1 57 14 18 1 58 26 33 1 59 26 15 1 60 17 27 1 61 17 29 1 62 16 25 1 63 16 11 1 64 12 11 1 65 12 1 1 66 33 37 1 67 33 79 1 68 87 37 1 69 37 88 1 70 81 34 1 71 30 27 1 72 30 74 1 73 30 75 1 74 27 68 1 75 25 34 1 76 25 5 1 77 11 15 1 78 11 24 1 79 71 29 1 80 91 39 1 81 39 93 1 82 39 92 1 83 15 18 1 84 15 3 1 85 29 72 1 86 29 73 1 87 34 82 1 88 34 80 1 89 18 52 1 90 18 51 1 91 1 42 1 92 5 46 1 93 3 44 1 94 64 24 1 95 24 63 1 96 24 62 1