@MOLECULE (3alpha,4alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17z)-3,11,16-trihydroxy-4,14-dimethyl-18-norcholesta-17,24-dien-21-oic acid 77 80 0 0 0 SMALL USER_CHARGES @ATOM 1 O 0.4805 -1.8333 -0.5769 O.3 1 UNL11 -0.5749 2 O -2.6915 3.6024 -0.0228 O.3 1 UNL11 -0.5693 3 O 5.5540 0.1222 -1.9006 O.3 1 UNL11 -0.5671 4 O -5.1325 2.6298 0.6460 O.3 1 UNL11 -0.5792 5 O -5.6575 1.5412 -1.1872 O.2 1 UNL11 -0.4085 6 C 1.5558 -0.0828 0.7902 C.3 1 UNL11 -0.2055 7 C 1.2380 1.1053 -0.1478 C.3 1 UNL11 -0.1304 8 C 3.0060 -0.6385 0.6175 C.3 1 UNL11 0.0776 9 C -0.1776 1.6430 0.1480 C.3 1 UNL11 0.0733 10 C 4.0146 0.5438 0.7424 C.3 1 UNL11 -0.1198 11 C -1.1979 0.4821 -0.0970 C.3 1 UNL11 -0.1362 12 C 0.4728 -1.1810 0.6752 C.3 1 UNL11 0.1562 13 C 2.2832 2.2150 0.0217 C.3 1 UNL11 -0.2821 14 C 3.6781 1.6600 -0.2575 C.3 1 UNL11 -0.2900 15 C -0.9567 -0.6377 0.9017 C.3 1 UNL11 -0.3415 16 C -0.6814 2.7113 -0.8502 C.3 1 UNL11 -0.3260 17 C 3.2127 -1.3534 -0.7282 C.3 1 UNL11 -0.2860 18 C 5.4655 0.0431 0.5720 C.3 1 UNL11 -0.1664 19 C -2.5144 1.1862 -0.2124 C.2 1 UNL11 0.0004 20 C -2.2185 2.5550 -0.8376 C.3 1 UNL11 0.1391 21 C 3.2476 -1.6320 1.7743 C.3 1 UNL11 -0.4751 22 C -0.3044 2.2162 1.5642 C.3 1 UNL11 -0.4576 23 C 4.6542 -1.8223 -0.9542 C.3 1 UNL11 -0.2973 24 C 5.6838 -0.7047 -0.7569 C.3 1 UNL11 0.1525 25 C 6.4872 1.1710 0.7408 C.3 1 UNL11 -0.4544 26 C -3.7475 0.7563 0.0667 C.2 1 UNL11 -0.2093 27 C -4.1294 -0.5667 0.6401 C.3 1 UNL11 -0.2531 28 C -4.9171 1.6069 -0.2495 C.2 1 UNL11 0.6231 29 C -4.0509 -1.6609 -0.4446 C.3 1 UNL11 -0.2520 30 C -4.0846 -3.0122 0.1868 C.2 1 UNL11 -0.2538 31 C -3.2253 -4.0040 -0.0844 C.2 1 UNL11 0.0650 32 C -2.1085 -3.8916 -1.0653 C.3 1 UNL11 -0.4721 33 C -3.3379 -5.3291 0.5997 C.3 1 UNL11 -0.4606 34 H 0.5770 -1.1976 -1.3130 H 1 UNL11 0.3196 35 H -3.6699 3.6686 -0.0466 H 1 UNL11 0.3357 36 H 5.9997 0.9786 -1.7635 H 1 UNL11 0.3118 37 H -4.6047 2.5624 1.4752 H 1 UNL11 0.3536 38 H 1.5028 0.3064 1.8410 H 1 UNL11 0.1514 39 H 1.2777 0.7517 -1.2059 H 1 UNL11 0.1333 40 H 3.9219 0.9637 1.7740 H 1 UNL11 0.1298 41 H -1.0120 0.0524 -1.1261 H 1 UNL11 0.1565 42 H 0.6794 -2.0248 1.3733 H 1 UNL11 0.1382 43 H 2.2439 2.6374 1.0433 H 1 UNL11 0.1421 44 H 2.0600 3.0547 -0.6628 H 1 UNL11 0.1403 45 H 3.7363 1.2738 -1.2957 H 1 UNL11 0.1667 46 H 4.4226 2.4730 -0.1927 H 1 UNL11 0.1321 47 H -1.6735 -1.4720 0.7485 H 1 UNL11 0.1724 48 H -1.0908 -0.3030 1.9426 H 1 UNL11 0.1509 49 H -0.2708 2.5632 -1.8592 H 1 UNL11 0.1468 50 H -0.3977 3.7341 -0.5433 H 1 UNL11 0.1730 51 H 2.9229 -0.6778 -1.5558 H 1 UNL11 0.1456 52 H 2.5475 -2.2397 -0.7928 H 1 UNL11 0.1631 53 H 5.6576 -0.7001 1.3915 H 1 UNL11 0.1425 54 H -2.6680 2.6473 -1.8492 H 1 UNL11 0.1315 55 H 3.0651 -1.1708 2.7487 H 1 UNL11 0.1399 56 H 4.2757 -2.0081 1.7776 H 1 UNL11 0.1465 57 H 2.5993 -2.5112 1.6834 H 1 UNL11 0.1526 58 H -0.0201 1.4998 2.3390 H 1 UNL11 0.1406 59 H -1.3381 2.5326 1.7661 H 1 UNL11 0.1646 60 H 0.3212 3.1069 1.6920 H 1 UNL11 0.1479 61 H 4.7470 -2.2119 -1.9899 H 1 UNL11 0.1549 62 H 4.8927 -2.6676 -0.2838 H 1 UNL11 0.1378 63 H 6.7211 -1.1165 -0.7957 H 1 UNL11 0.1076 64 H 6.4270 1.9161 -0.0596 H 1 UNL11 0.1411 65 H 7.5117 0.7813 0.7513 H 1 UNL11 0.1455 66 H 6.3309 1.7041 1.6869 H 1 UNL11 0.1507 67 H -5.1533 -0.5463 1.0686 H 1 UNL11 0.1503 68 H -3.4727 -0.8298 1.4951 H 1 UNL11 0.1573 69 H -3.1418 -1.5150 -1.0616 H 1 UNL11 0.1498 70 H -4.9009 -1.5503 -1.1521 H 1 UNL11 0.1577 71 H -4.8913 -3.1508 0.9038 H 1 UNL11 0.1463 72 H -2.4513 -3.5015 -2.0330 H 1 UNL11 0.1554 73 H -1.6151 -4.8511 -1.2626 H 1 UNL11 0.1509 74 H -1.3219 -3.2056 -0.7001 H 1 UNL11 0.1856 75 H -4.0992 -5.3389 1.3896 H 1 UNL11 0.1493 76 H -2.3850 -5.6201 1.0636 H 1 UNL11 0.1546 77 H -3.6064 -6.1185 -0.1175 H 1 UNL11 0.1569 @BOND 1 72 32 1 2 61 23 1 3 3 36 1 4 3 24 1 5 49 16 1 6 54 20 1 7 51 17 1 8 34 1 1 9 45 14 1 10 73 32 1 11 39 7 1 12 5 28 2 13 70 29 1 14 41 11 1 15 32 74 1 16 32 31 1 17 69 29 1 18 23 24 1 19 23 17 1 20 23 62 1 21 16 20 1 22 16 50 1 23 16 9 1 24 20 19 1 25 20 2 1 26 63 24 1 27 52 17 1 28 24 18 1 29 17 8 1 30 44 13 1 31 1 12 1 32 29 30 1 33 29 27 1 34 14 46 1 35 14 13 1 36 14 10 1 37 28 26 1 38 28 4 1 39 19 11 1 40 19 26 2 41 7 13 1 42 7 9 1 43 7 6 1 44 77 33 1 45 11 9 1 46 11 15 1 47 31 30 2 48 31 33 1 49 64 25 1 50 35 2 1 51 13 43 1 52 26 27 1 53 9 22 1 54 30 71 1 55 18 25 1 56 18 10 1 57 18 53 1 58 33 76 1 59 33 75 1 60 8 10 1 61 8 6 1 62 8 21 1 63 27 67 1 64 27 68 1 65 4 37 1 66 12 6 1 67 12 15 1 68 12 42 1 69 25 65 1 70 25 66 1 71 10 40 1 72 47 15 1 73 6 38 1 74 15 48 1 75 22 60 1 76 22 59 1 77 22 58 1 78 57 21 1 79 21 56 1 80 21 55 1