@MOLECULE (3alpha,5beta,7alpha,12alpha,24e)-3,7,12-trihydroxycholest-24-en-26-oic acid 76 79 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2119 -1.1037 1.3096 O.3 1 UNL1111111111 -0.5625 2 O 2.5649 -0.2111 -2.6308 O.3 1 UNL1111111111 -0.5670 3 O 5.2781 -3.6484 -0.5335 O.3 1 UNL1111111111 -0.5749 4 O -8.7514 -1.8395 -0.2047 O.3 1 UNL1111111111 -0.5528 5 O -8.1265 -0.3144 -1.6944 O.2 1 UNL1111111111 -0.5253 6 C 0.1035 1.2177 0.5693 C.3 1 UNL1111111111 -0.0008 7 C 0.8512 0.9082 -0.7597 C.3 1 UNL1111111111 -0.1211 8 C 2.3536 1.1456 -0.6272 C.3 1 UNL1111111111 -0.1940 9 C 2.8960 0.1572 0.4319 C.3 1 UNL1111111111 -0.1211 10 C 4.4258 0.3354 0.6059 C.3 1 UNL1111111111 0.0668 11 C -1.3714 1.0356 0.1141 C.3 1 UNL1111111111 -0.1304 12 C 0.6059 0.2139 1.6232 C.3 1 UNL1111111111 0.1370 13 C 2.1395 0.2859 1.7667 C.3 1 UNL1111111111 -0.3491 14 C 5.1328 0.0543 -0.7498 C.3 1 UNL1111111111 -0.1158 15 C 0.0755 1.7155 -1.8087 C.3 1 UNL1111111111 -0.2782 16 C 3.0430 0.9470 -1.9897 C.3 1 UNL1111111111 0.1573 17 C -1.3888 1.6477 -1.3187 C.3 1 UNL1111111111 -0.2800 18 C 4.5739 0.9366 -1.8786 C.3 1 UNL1111111111 -0.3518 19 C 4.9975 -0.6335 1.6707 C.3 1 UNL1111111111 -0.2906 20 C 0.3505 2.6398 1.0828 C.3 1 UNL1111111111 -0.4572 21 C -2.4555 1.6578 1.0104 C.3 1 UNL1111111111 -0.0942 22 C 5.0619 -1.4251 -1.1564 C.3 1 UNL1111111111 -0.3089 23 C 4.7812 1.7598 1.0718 C.3 1 UNL1111111111 -0.4672 24 C 4.8478 -2.1020 1.2778 C.3 1 UNL1111111111 -0.3384 25 C 5.5780 -2.3482 -0.0470 C.3 1 UNL1111111111 0.1682 26 C -3.8593 1.4670 0.3933 C.3 1 UNL1111111111 -0.2773 27 C -2.4248 1.0694 2.4264 C.3 1 UNL1111111111 -0.4568 28 C -4.2670 -0.0068 0.2540 C.3 1 UNL1111111111 -0.2852 29 C -5.6180 -0.1209 -0.3593 C.2 1 UNL1111111111 -0.0634 30 C -6.5518 -1.0197 -0.0089 C.2 1 UNL1111111111 -0.1345 31 C -6.4256 -2.0563 1.0469 C.3 1 UNL1111111111 -0.4206 32 C -7.8326 -0.9867 -0.7358 C.2 1 UNL1111111111 0.6350 33 H 0.7022 -0.1756 -1.0159 H 1 UNL1111111111 0.1439 34 H 2.5440 2.1928 -0.2967 H 1 UNL1111111111 0.1487 35 H 2.7210 -0.8806 0.0507 H 1 UNL1111111111 0.1383 36 H -1.5656 -0.0623 0.0464 H 1 UNL1111111111 0.1505 37 H 0.1124 0.3640 2.6101 H 1 UNL1111111111 0.1406 38 H 2.4545 -0.5311 2.4468 H 1 UNL1111111111 0.1553 39 H 2.4108 1.2291 2.2729 H 1 UNL1111111111 0.1480 40 H 6.2147 0.3138 -0.6205 H 1 UNL1111111111 0.1353 41 H 0.1941 1.2843 -2.8162 H 1 UNL1111111111 0.1498 42 H 0.4317 2.7543 -1.8679 H 1 UNL1111111111 0.1314 43 H 2.7113 1.7397 -2.7058 H 1 UNL1111111111 0.1377 44 H -1.8380 2.6523 -1.3158 H 1 UNL1111111111 0.1329 45 H -2.0029 1.0301 -1.9915 H 1 UNL1111111111 0.1369 46 H 4.9289 1.9757 -1.7394 H 1 UNL1111111111 0.1464 47 H 4.9958 0.6082 -2.8504 H 1 UNL1111111111 0.1585 48 H 4.5122 -0.4511 2.6475 H 1 UNL1111111111 0.1432 49 H 6.0689 -0.4021 1.8324 H 1 UNL1111111111 0.1390 50 H -0.1595 2.8152 2.0360 H 1 UNL1111111111 0.1439 51 H 1.4146 2.8455 1.2400 H 1 UNL1111111111 0.1443 52 H -0.0196 3.3852 0.3689 H 1 UNL1111111111 0.1528 53 H -2.2742 2.7590 1.0825 H 1 UNL1111111111 0.1316 54 H 4.0248 -1.7315 -1.4103 H 1 UNL1111111111 0.1477 55 H 5.6472 -1.5980 -2.0810 H 1 UNL1111111111 0.1554 56 H 5.8644 1.8902 1.1690 H 1 UNL1111111111 0.1434 57 H 4.4269 2.5210 0.3696 H 1 UNL1111111111 0.1486 58 H 4.3370 1.9843 2.0471 H 1 UNL1111111111 0.1455 59 H 5.2506 -2.7557 2.0719 H 1 UNL1111111111 0.1386 60 H 3.7798 -2.3780 1.1782 H 1 UNL1111111111 0.1608 61 H 6.6803 -2.2756 0.0714 H 1 UNL1111111111 0.1128 62 H 0.5951 -1.3922 0.4572 H 1 UNL1111111111 0.3151 63 H -4.6019 1.9958 1.0226 H 1 UNL1111111111 0.1395 64 H -3.8998 1.9637 -0.5945 H 1 UNL1111111111 0.1396 65 H 2.9274 -1.0277 -2.2217 H 1 UNL1111111111 0.3174 66 H -1.6111 1.4966 3.0212 H 1 UNL1111111111 0.1383 67 H -3.3571 1.2697 2.9647 H 1 UNL1111111111 0.1432 68 H -2.2782 -0.0184 2.4061 H 1 UNL1111111111 0.1577 69 H 5.4373 -4.3279 0.1445 H 1 UNL1111111111 0.3163 70 H -3.5312 -0.5509 -0.3808 H 1 UNL1111111111 0.1663 71 H -4.2145 -0.5042 1.2451 H 1 UNL1111111111 0.1585 72 H -5.8203 0.5991 -1.1638 H 1 UNL1111111111 0.1667 73 H -6.5482 -3.0685 0.6277 H 1 UNL1111111111 0.1650 74 H -5.4577 -2.0326 1.5641 H 1 UNL1111111111 0.1524 75 H -7.2111 -1.9425 1.8126 H 1 UNL1111111111 0.1662 76 H -9.6147 -1.8217 -0.6878 H 1 UNL1111111111 0.3505 @BOND 1 1 12 1 2 1 62 1 3 2 16 1 4 2 65 1 5 3 25 1 6 3 69 1 7 4 32 1 8 4 76 1 9 5 32 2 10 6 7 1 11 6 11 1 12 6 12 1 13 6 20 1 14 7 8 1 15 7 15 1 16 7 33 1 17 8 9 1 18 8 16 1 19 8 34 1 20 9 10 1 21 9 13 1 22 9 35 1 23 10 14 1 24 10 19 1 25 10 23 1 26 11 17 1 27 11 21 1 28 11 36 1 29 12 13 1 30 12 37 1 31 13 38 1 32 13 39 1 33 14 18 1 34 14 22 1 35 14 40 1 36 15 17 1 37 15 41 1 38 15 42 1 39 16 18 1 40 16 43 1 41 17 44 1 42 17 45 1 43 18 46 1 44 18 47 1 45 19 24 1 46 19 48 1 47 19 49 1 48 20 50 1 49 20 51 1 50 20 52 1 51 21 26 1 52 21 27 1 53 21 53 1 54 22 25 1 55 22 54 1 56 22 55 1 57 23 56 1 58 23 57 1 59 23 58 1 60 24 25 1 61 24 59 1 62 24 60 1 63 25 61 1 64 26 28 1 65 26 63 1 66 26 64 1 67 27 66 1 68 27 67 1 69 27 68 1 70 28 29 1 71 28 70 1 72 28 71 1 73 29 30 2 74 29 72 1 75 30 31 1 76 30 32 1 77 31 73 1 78 31 74 1 79 31 75 1