@MOLECULE (3s,4r,5r,9r,10r,13r,14r,17r)-3-(dimethylamino)-17-[(2r)-1-(4-isopropylidene-1-oxido-3,4-dihydro-2h-pyrrol-5-yl)-2-propanyl]-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-4-ol 85 89 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 6.0185 -1.4443 -1.0311 O.3 1 UNL1 -0.5614 2 O -6.3214 2.6374 0.8557 O.3 1 UNL1 -0.4846 3 N 7.9699 0.6697 -0.1041 N.3 1 UNL1 -0.4035 4 N -6.5834 1.5822 0.2620 N.4 1 UNL1 0.3124 5 C -0.7499 0.2895 0.3046 C.3 1 UNL1 0.0887 6 C 0.1656 -0.4465 1.3306 C.3 1 UNL1 -0.1551 7 C 2.2044 0.6731 0.4036 C.3 1 UNL1 -0.1381 8 C 3.5623 0.4280 -0.3381 C.3 1 UNL1 0.0772 9 C -2.1226 0.2412 1.0391 C.3 1 UNL1 -0.1407 10 C 1.5522 -0.6289 0.8110 C.2 1 UNL1 -0.0127 11 C -0.1515 1.6921 0.1362 C.3 1 UNL1 -0.3020 12 C 4.3447 -0.5890 0.5348 C.3 1 UNL1 -0.1873 13 C 1.2750 1.5877 -0.4236 C.3 1 UNL1 -0.2741 14 C -0.6638 -1.6723 1.7342 C.3 1 UNL1 -0.2775 15 C -2.1193 -1.1528 1.7344 C.3 1 UNL1 -0.2787 16 C 4.3416 1.7608 -0.4021 C.3 1 UNL1 -0.3052 17 C 3.6407 -1.9531 0.5040 C.3 1 UNL1 -0.2640 18 C 5.8340 -0.7486 0.1738 C.3 1 UNL1 0.0973 19 C -3.3742 0.4491 0.1644 C.3 1 UNL1 -0.0795 20 C -0.8098 -0.4517 -1.0345 C.3 1 UNL1 -0.4566 21 C 2.1969 -1.8007 0.8487 C.2 1 UNL1 -0.2160 22 C 6.5177 0.6464 0.1611 C.3 1 UNL1 -0.0106 23 C 3.3074 -0.0902 -1.7600 C.3 1 UNL1 -0.4479 24 C 5.7949 1.5665 -0.8413 C.3 1 UNL1 -0.2819 25 C -4.6373 0.3298 1.0553 C.3 1 UNL1 -0.2688 26 C -3.3589 1.8226 -0.5125 C.3 1 UNL1 -0.4522 27 C -5.8962 0.4461 0.2763 C.2 1 UNL1 -0.0936 28 C 8.3710 -0.0069 -1.3538 C.3 1 UNL1 -0.2704 29 C 8.7333 0.1173 1.0373 C.3 1 UNL1 -0.2777 30 C -6.5667 -0.5714 -0.5347 C.2 1 UNL1 -0.0816 31 C -7.7973 0.0875 -1.1391 C.3 1 UNL1 -0.2897 32 C -7.8087 1.5234 -0.5818 C.3 1 UNL1 -0.2012 33 C -6.2539 -1.8586 -0.7513 C.3 1 UNL1 0.0481 34 C -7.0864 -2.7382 -1.6287 C.3 1 UNL1 -0.4527 35 C -5.0640 -2.5416 -0.1694 C.3 1 UNL1 -0.4534 36 H 0.2580 0.2041 2.2447 H 1 UNL1 0.1465 37 H 2.4365 1.2151 1.3597 H 1 UNL1 0.1427 38 H -2.1207 1.0338 1.8231 H 1 UNL1 0.1381 39 H -0.1469 2.2266 1.1034 H 1 UNL1 0.1381 40 H -0.7696 2.3093 -0.5410 H 1 UNL1 0.1453 41 H 4.3142 -0.2101 1.5899 H 1 UNL1 0.1447 42 H 1.2157 1.2258 -1.4678 H 1 UNL1 0.1460 43 H 1.7195 2.5992 -0.4795 H 1 UNL1 0.1336 44 H -0.3654 -2.0671 2.7154 H 1 UNL1 0.1322 45 H -0.5382 -2.4958 1.0125 H 1 UNL1 0.1393 46 H -2.7725 -1.8640 1.2070 H 1 UNL1 0.1332 47 H -2.5060 -1.0685 2.7612 H 1 UNL1 0.1328 48 H 4.3175 2.2588 0.5859 H 1 UNL1 0.1405 49 H 3.8371 2.4567 -1.0984 H 1 UNL1 0.1431 50 H 4.1344 -2.6488 1.2127 H 1 UNL1 0.1442 51 H 3.7600 -2.4286 -0.4928 H 1 UNL1 0.1623 52 H 6.3419 -1.4288 0.8970 H 1 UNL1 0.1359 53 H -3.4160 -0.3358 -0.6271 H 1 UNL1 0.1350 54 H 0.1958 -0.6942 -1.3996 H 1 UNL1 0.1508 55 H -1.3483 -1.4010 -0.9430 H 1 UNL1 0.1448 56 H -1.3094 0.1467 -1.8023 H 1 UNL1 0.1441 57 H 1.7048 -2.7173 1.1613 H 1 UNL1 0.1445 58 H 6.3826 1.0896 1.1884 H 1 UNL1 0.1416 59 H 4.2134 -0.4852 -2.2333 H 1 UNL1 0.1316 60 H 2.5646 -0.8995 -1.7542 H 1 UNL1 0.1597 61 H 2.9303 0.7014 -2.4173 H 1 UNL1 0.1451 62 H 5.8452 1.1596 -1.8652 H 1 UNL1 0.1363 63 H 6.3195 2.5417 -0.8859 H 1 UNL1 0.1554 64 H -4.6318 -0.6243 1.6174 H 1 UNL1 0.1500 65 H -4.6007 1.1287 1.8341 H 1 UNL1 0.1728 66 H -2.5223 1.9211 -1.2111 H 1 UNL1 0.1422 67 H -3.2941 2.6327 0.2235 H 1 UNL1 0.1550 68 H -4.2777 1.9913 -1.0861 H 1 UNL1 0.1472 69 H 5.5881 -0.9716 -1.7801 H 1 UNL1 0.3171 70 H 9.4268 0.2377 -1.5574 H 1 UNL1 0.1373 71 H 7.7763 0.3770 -2.1956 H 1 UNL1 0.1373 72 H 8.2613 -1.1039 -1.3311 H 1 UNL1 0.1421 73 H 8.5659 -0.9541 1.2225 H 1 UNL1 0.1218 74 H 8.4838 0.6791 1.9513 H 1 UNL1 0.1394 75 H 9.8091 0.2699 0.8475 H 1 UNL1 0.1442 76 H -7.7426 0.0820 -2.2423 H 1 UNL1 0.1588 77 H -8.7167 -0.4577 -0.8602 H 1 UNL1 0.1580 78 H -7.7566 2.2997 -1.3711 H 1 UNL1 0.1702 79 H -8.7012 1.7468 0.0359 H 1 UNL1 0.1711 80 H -7.2273 -3.7332 -1.1822 H 1 UNL1 0.1553 81 H -8.0894 -2.3444 -1.8282 H 1 UNL1 0.1478 82 H -6.5957 -2.8854 -2.6028 H 1 UNL1 0.1593 83 H -5.1139 -2.5640 0.9294 H 1 UNL1 0.1608 84 H -4.9625 -3.5821 -0.5042 H 1 UNL1 0.1511 85 H -4.1297 -2.0288 -0.4536 H 1 UNL1 0.1684 @BOND 1 82 34 1 2 61 23 1 3 76 31 1 4 59 23 1 5 71 28 1 6 62 24 1 7 81 34 1 8 56 20 1 9 69 1 1 10 23 60 1 11 23 8 1 12 34 80 1 13 34 33 1 14 70 28 1 15 42 13 1 16 54 20 1 17 78 32 1 18 28 72 1 19 28 3 1 20 66 26 1 21 31 77 1 22 31 32 1 23 31 30 1 24 49 16 1 25 68 26 1 26 20 55 1 27 20 5 1 28 1 18 1 29 63 24 1 30 24 16 1 31 24 22 1 32 33 30 1 33 33 35 1 34 53 19 1 35 32 79 1 36 32 4 1 37 40 11 1 38 30 27 2 39 26 19 1 40 26 67 1 41 84 35 1 42 51 17 1 43 43 13 1 44 85 35 1 45 13 11 1 46 13 7 1 47 16 8 1 48 16 48 1 49 8 7 1 50 8 12 1 51 35 83 1 52 3 22 1 53 3 29 1 54 11 5 1 55 11 39 1 56 22 18 1 57 22 58 1 58 19 9 1 59 19 25 1 60 18 12 1 61 18 52 1 62 4 27 1 63 4 2 1 64 27 25 1 65 5 9 1 66 5 6 1 67 7 10 1 68 7 37 1 69 17 12 1 70 17 21 1 71 17 50 1 72 12 41 1 73 10 21 2 74 10 6 1 75 75 29 1 76 21 57 1 77 45 14 1 78 29 73 1 79 29 74 1 80 9 15 1 81 9 38 1 82 25 64 1 83 25 65 1 84 46 15 1 85 6 14 1 86 6 36 1 87 14 15 1 88 14 44 1 89 15 47 1