@MOLECULE (3beta,22r)-cholest-5-ene-3,20,22-triol 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 O 2.8806 2.6802 0.1580 O.3 1 UNL11111111 -0.5626 2 O 5.3613 1.8866 -0.3602 O.3 1 UNL11111111 -0.5857 3 O -7.8973 -1.2950 -0.4929 O.3 1 UNL11111111 -0.5677 4 C 0.4865 0.8171 -0.0688 C.3 1 UNL11111111 0.0951 5 C -0.2483 0.0336 1.0626 C.3 1 UNL11111111 -0.1462 6 C -1.7544 0.2869 1.0399 C.3 1 UNL11111111 -0.1178 7 C -2.3112 -0.2025 -0.3189 C.3 1 UNL11111111 -0.1334 8 C 1.9675 0.4978 0.3006 C.3 1 UNL11111111 -0.1729 9 C -0.0059 0.2170 -1.3931 C.3 1 UNL11111111 -0.2992 10 C 0.5218 0.4181 2.3328 C.3 1 UNL11111111 -0.2768 11 C -3.8388 0.1049 -0.4186 C.3 1 UNL11111111 0.0633 12 C -1.5313 0.3851 -1.5118 C.3 1 UNL11111111 -0.2796 13 C 1.9815 0.5914 1.8527 C.3 1 UNL11111111 -0.2702 14 C -2.4318 -0.4967 2.1776 C.3 1 UNL11111111 -0.2863 15 C 3.0706 1.3671 -0.3316 C.3 1 UNL11111111 0.2964 16 C 0.2254 2.3226 -0.0277 C.3 1 UNL11111111 -0.4507 17 C -4.5407 -0.3457 0.8429 C.2 1 UNL11111111 -0.0170 18 C -4.3883 -0.6722 -1.6429 C.3 1 UNL11111111 -0.2832 19 C -3.9061 -0.5952 1.9941 C.2 1 UNL11111111 -0.1978 20 C -4.1045 1.6116 -0.5855 C.3 1 UNL11111111 -0.4519 21 C 4.4810 0.9013 0.1686 C.3 1 UNL11111111 0.0812 22 C -6.0362 -0.4462 0.7855 C.3 1 UNL11111111 -0.3491 23 C -5.9149 -0.6576 -1.7244 C.3 1 UNL11111111 -0.3328 24 C 3.0295 1.3923 -1.8597 C.3 1 UNL11111111 -0.5008 25 C -6.4876 -1.2581 -0.4368 C.3 1 UNL11111111 0.1781 26 C 4.8854 -0.4854 -0.3332 C.3 1 UNL11111111 -0.3313 27 C 5.9946 -1.0868 0.5348 C.3 1 UNL11111111 -0.2805 28 C 6.4174 -2.5017 0.0897 C.3 1 UNL11111111 -0.0587 29 C 5.2530 -3.4933 0.1959 C.3 1 UNL11111111 -0.4525 30 C 6.9852 -2.4965 -1.3337 C.3 1 UNL11111111 -0.4552 31 H -0.0875 -1.0606 0.8862 H 1 UNL11111111 0.1331 32 H -1.9676 1.3714 1.1670 H 1 UNL11111111 0.1458 33 H -2.1905 -1.3137 -0.3462 H 1 UNL11111111 0.1369 34 H 2.1668 -0.5581 -0.0008 H 1 UNL11111111 0.1330 35 H 0.2637 -0.8519 -1.4574 H 1 UNL11111111 0.1326 36 H 0.4844 0.7082 -2.2520 H 1 UNL11111111 0.1393 37 H 0.1341 1.3542 2.7660 H 1 UNL11111111 0.1400 38 H 0.4359 -0.3487 3.1151 H 1 UNL11111111 0.1283 39 H -1.8729 -0.0949 -2.4477 H 1 UNL11111111 0.1304 40 H -1.7627 1.4619 -1.6206 H 1 UNL11111111 0.1455 41 H 2.3739 1.5726 2.1748 H 1 UNL11111111 0.1573 42 H 2.6377 -0.1760 2.2855 H 1 UNL11111111 0.1241 43 H -2.0051 -1.5206 2.2435 H 1 UNL11111111 0.1478 44 H -2.1947 -0.0142 3.1478 H 1 UNL11111111 0.1456 45 H 0.6225 2.7693 0.8938 H 1 UNL11111111 0.1627 46 H -0.8393 2.5639 -0.0814 H 1 UNL11111111 0.1366 47 H 0.7288 2.8352 -0.8561 H 1 UNL11111111 0.1537 48 H -4.0331 -1.7204 -1.5989 H 1 UNL11111111 0.1415 49 H -3.9649 -0.2459 -2.5713 H 1 UNL11111111 0.1408 50 H -4.4483 -0.9042 2.8866 H 1 UNL11111111 0.1441 51 H -3.7212 1.9881 -1.5388 H 1 UNL11111111 0.1452 52 H -5.1760 1.8341 -0.5567 H 1 UNL11111111 0.1439 53 H -3.6309 2.1861 0.2186 H 1 UNL11111111 0.1510 54 H 4.5340 0.9822 1.2762 H 1 UNL11111111 0.1294 55 H -6.4772 0.5708 0.7551 H 1 UNL11111111 0.1522 56 H -6.4517 -0.9119 1.7022 H 1 UNL11111111 0.1575 57 H -6.2634 -1.2384 -2.5989 H 1 UNL11111111 0.1496 58 H -6.2901 0.3696 -1.8780 H 1 UNL11111111 0.1428 59 H 2.9411 0.3895 -2.2843 H 1 UNL11111111 0.1478 60 H 3.9391 1.8534 -2.2689 H 1 UNL11111111 0.1673 61 H 2.1802 1.9919 -2.2116 H 1 UNL11111111 0.1629 62 H -6.2325 -2.3369 -0.3309 H 1 UNL11111111 0.1433 63 H 3.6551 3.2371 -0.0750 H 1 UNL11111111 0.3308 64 H 4.0105 -1.1634 -0.3451 H 1 UNL11111111 0.1551 65 H 5.2171 -0.4113 -1.3882 H 1 UNL11111111 0.1600 66 H 6.2892 1.6389 -0.2023 H 1 UNL11111111 0.3229 67 H 5.6612 -1.1292 1.5905 H 1 UNL11111111 0.1381 68 H 6.8825 -0.4271 0.5238 H 1 UNL11111111 0.1287 69 H -8.2771 -0.4050 -0.6023 H 1 UNL11111111 0.3115 70 H 7.2269 -2.8411 0.7854 H 1 UNL11111111 0.1256 71 H 5.5922 -4.5188 0.0140 H 1 UNL11111111 0.1399 72 H 4.4674 -3.2781 -0.5363 H 1 UNL11111111 0.1466 73 H 4.7966 -3.4687 1.1912 H 1 UNL11111111 0.1438 74 H 6.2176 -2.2528 -2.0761 H 1 UNL11111111 0.1464 75 H 7.3925 -3.4783 -1.5991 H 1 UNL11111111 0.1423 76 H 7.7929 -1.7650 -1.4401 H 1 UNL11111111 0.1422 @BOND 1 57 23 1 2 49 18 1 3 39 12 1 4 59 24 1 5 60 24 1 6 36 9 1 7 61 24 1 8 74 30 1 9 58 23 1 10 24 15 1 11 23 18 1 12 23 25 1 13 18 48 1 14 18 11 1 15 40 12 1 16 75 30 1 17 51 20 1 18 12 9 1 19 12 7 1 20 35 9 1 21 76 30 1 22 9 4 1 23 65 26 1 24 30 28 1 25 47 16 1 26 69 3 1 27 20 52 1 28 20 11 1 29 20 53 1 30 72 29 1 31 3 25 1 32 25 62 1 33 25 22 1 34 11 7 1 35 11 17 1 36 2 66 1 37 2 21 1 38 33 7 1 39 64 26 1 40 26 21 1 41 26 27 1 42 15 1 1 43 15 21 1 44 15 8 1 45 7 6 1 46 46 16 1 47 63 1 1 48 4 16 1 49 4 8 1 50 4 5 1 51 16 45 1 52 34 8 1 53 71 29 1 54 28 29 1 55 28 27 1 56 28 70 1 57 21 54 1 58 29 73 1 59 8 13 1 60 68 27 1 61 27 67 1 62 55 22 1 63 22 17 1 64 22 56 1 65 17 19 2 66 31 5 1 67 6 5 1 68 6 32 1 69 6 14 1 70 5 10 1 71 13 41 1 72 13 42 1 73 13 10 1 74 19 14 1 75 19 50 1 76 14 43 1 77 14 44 1 78 10 37 1 79 10 38 1