@MOLECULE (3alpha,13alpha,14beta,17alpha,20s,24z)-3-hydroxylanosta-7,24-dien-26-oic acid 81 84 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.3236 -0.6251 -1.2524 C.3 1 UNL1 0.0490 2 C 0.4466 -0.8099 0.1006 C.3 1 UNL1 0.0681 3 C -3.9119 -0.5929 0.1694 C.3 1 UNL1 0.0716 4 C -2.3500 -0.5790 0.2853 C.3 1 UNL1 -0.1419 5 C -4.3010 0.8419 -0.2969 C.3 1 UNL1 -0.1395 6 C 1.8862 -1.1245 -0.4120 C.3 1 UNL1 -0.1461 7 C -6.3178 0.8604 1.2504 C.3 1 UNL1 0.1391 8 C 3.0282 -0.9688 0.6106 C.3 1 UNL1 -0.0883 9 C 5.5515 -0.7426 0.8056 C.3 1 UNL1 -0.2925 10 C 4.3882 -1.2309 -0.0735 C.3 1 UNL1 -0.2810 11 C -0.4652 -1.9304 -2.0695 C.3 1 UNL1 -0.4536 12 C 0.4878 0.4961 0.9178 C.3 1 UNL1 -0.4595 13 C -4.3542 -1.6933 -0.7979 C.3 1 UNL1 -0.4585 14 C -5.9321 2.7560 -0.3196 C.3 1 UNL1 -0.4563 15 C -6.7163 0.5711 -1.2017 C.3 1 UNL1 -0.4624 16 C 8.8076 0.4434 -0.9749 C.3 1 UNL1 -0.4341 17 C 2.8533 -1.9411 1.7834 C.3 1 UNL1 -0.4552 18 H -4.8171 1.6640 2.2711 H 1 UNL1 0.3123 19 O 7.1723 2.7999 -0.1394 O.2 1 UNL1 -0.5051 20 C 0.6307 0.3024 -2.0387 C.3 1 UNL1 -0.2894 21 C -0.2345 -1.9079 0.9285 C.3 1 UNL1 -0.2944 22 C -3.7729 1.0900 -1.7215 C.3 1 UNL1 -0.2728 23 C -4.5010 -0.8624 1.5713 C.3 1 UNL1 -0.2929 24 C -1.7709 -1.9221 0.7651 C.3 1 UNL1 -0.2698 25 C 2.0472 -0.1504 -1.6178 C.3 1 UNL1 -0.2762 26 C -6.0025 -0.5873 1.6391 C.3 1 UNL1 -0.3275 27 O 7.0124 1.6562 1.7595 O.3 1 UNL1 -0.5607 28 O -5.7892 1.7401 2.2199 O.3 1 UNL1 -0.5608 29 C 7.2350 1.7342 0.4173 C.2 1 UNL1 0.6454 30 C 7.5613 0.4172 -0.1585 C.2 1 UNL1 -0.1187 31 H 6.8210 2.5321 2.1758 H 1 UNL1 0.3498 32 C 6.8072 -0.6762 0.0057 C.2 1 UNL1 -0.0771 33 C -2.3542 0.6587 -1.8815 C.2 1 UNL1 -0.2205 34 C -5.7964 1.2277 -0.1654 C.3 1 UNL1 0.0354 35 C -1.7153 -0.1232 -1.0041 C.2 1 UNL1 -0.0174 36 H -2.0906 0.1882 1.0668 H 1 UNL1 0.1476 37 H 1.9049 -2.1732 -0.7846 H 1 UNL1 0.1333 38 H -3.7476 1.5471 0.3811 H 1 UNL1 0.1347 39 H -1.8756 1.0037 -2.7946 H 1 UNL1 0.1463 40 H 0.4827 0.2250 -3.1250 H 1 UNL1 0.1365 41 H 0.4546 1.3587 -1.7785 H 1 UNL1 0.1430 42 H 0.1692 -2.8975 0.6463 H 1 UNL1 0.1360 43 H 0.0132 -1.7830 1.9991 H 1 UNL1 0.1374 44 H -4.3980 0.5478 -2.4625 H 1 UNL1 0.1503 45 H -3.8729 2.1655 -1.9742 H 1 UNL1 0.1450 46 H -4.3093 -1.9136 1.8615 H 1 UNL1 0.1414 47 H -3.9757 -0.2489 2.3282 H 1 UNL1 0.1341 48 H -2.2297 -2.2017 1.7311 H 1 UNL1 0.1337 49 H -2.0595 -2.7211 0.0562 H 1 UNL1 0.1401 50 H 2.6618 0.7220 -1.3437 H 1 UNL1 0.1400 51 H 2.5634 -0.6498 -2.4508 H 1 UNL1 0.1299 52 H -7.4090 1.0715 1.3334 H 1 UNL1 0.1349 53 H -6.3715 -0.7751 2.6668 H 1 UNL1 0.1489 54 H -6.5564 -1.2844 0.9851 H 1 UNL1 0.1461 55 H 7.0863 -1.6188 -0.4740 H 1 UNL1 0.1510 56 H 3.0254 0.0764 1.0029 H 1 UNL1 0.1406 57 H -1.0390 -1.7430 -2.9844 H 1 UNL1 0.1456 58 H 0.5088 -2.3306 -2.3652 H 1 UNL1 0.1454 59 H -0.9888 -2.7132 -1.5149 H 1 UNL1 0.1480 60 H -0.5093 0.9138 1.0884 H 1 UNL1 0.1489 61 H 0.9440 0.3325 1.8993 H 1 UNL1 0.1418 62 H 1.0680 1.2736 0.4089 H 1 UNL1 0.1500 63 H -4.1602 -2.6904 -0.3895 H 1 UNL1 0.1406 64 H -5.4256 -1.6373 -1.0166 H 1 UNL1 0.1456 65 H -3.8177 -1.6205 -1.7523 H 1 UNL1 0.1561 66 H -5.6559 3.0888 -1.3237 H 1 UNL1 0.1409 67 H -6.9619 3.0808 -0.1341 H 1 UNL1 0.1473 68 H -5.3023 3.2912 0.4010 H 1 UNL1 0.1545 69 H -6.7049 -0.5222 -1.1281 H 1 UNL1 0.1477 70 H -7.7545 0.8983 -1.0748 H 1 UNL1 0.1442 71 H -6.4210 0.8347 -2.2231 H 1 UNL1 0.1489 72 H 5.2933 0.2345 1.2651 H 1 UNL1 0.1651 73 H 5.6977 -1.4263 1.6692 H 1 UNL1 0.1576 74 H 9.7008 0.5579 -0.3410 H 1 UNL1 0.1617 75 H 8.9451 -0.4713 -1.5662 H 1 UNL1 0.1558 76 H 8.8052 1.2885 -1.6851 H 1 UNL1 0.1732 77 H 4.4986 -2.3059 -0.2998 H 1 UNL1 0.1375 78 H 4.4298 -0.7116 -1.0497 H 1 UNL1 0.1451 79 H 3.7212 -1.9230 2.4512 H 1 UNL1 0.1428 80 H 1.9786 -1.6821 2.3899 H 1 UNL1 0.1452 81 H 2.7237 -2.9712 1.4367 H 1 UNL1 0.1417 @BOND 1 40 20 1 2 57 11 1 3 39 33 1 4 44 22 1 5 51 25 1 6 58 11 1 7 71 15 1 8 11 59 1 9 11 1 1 10 20 41 1 11 20 25 1 12 20 1 1 13 45 22 1 14 33 22 1 15 33 35 2 16 65 13 1 17 22 5 1 18 76 16 1 19 25 50 1 20 25 6 1 21 75 16 1 22 66 14 1 23 1 35 1 24 1 2 1 25 15 69 1 26 15 70 1 27 15 34 1 28 78 10 1 29 64 13 1 30 35 4 1 31 16 74 1 32 16 30 1 33 13 63 1 34 13 3 1 35 37 6 1 36 55 32 1 37 6 2 1 38 6 8 1 39 14 34 1 40 14 67 1 41 14 68 1 42 77 10 1 43 5 34 1 44 5 3 1 45 5 38 1 46 34 7 1 47 30 32 2 48 30 29 1 49 19 29 2 50 10 8 1 51 10 9 1 52 32 9 1 53 49 24 1 54 2 12 1 55 2 21 1 56 3 4 1 57 3 23 1 58 4 24 1 59 4 36 1 60 62 12 1 61 29 27 1 62 8 56 1 63 8 17 1 64 42 21 1 65 24 21 1 66 24 48 1 67 9 72 1 68 9 73 1 69 12 60 1 70 12 61 1 71 21 43 1 72 54 26 1 73 7 52 1 74 7 26 1 75 7 28 1 76 81 17 1 77 23 26 1 78 23 46 1 79 23 47 1 80 26 53 1 81 27 31 1 82 17 80 1 83 17 79 1 84 28 18 1