@MOLECULE (5e,7e,14xi)-1-hydroxy-9,10-secocholesta-5,7,10-trien-3-yl alpha-d-glucopyranosiduronic acid 93 96 0 0 0 SMALL USER_CHARGES @ATOM 1 O -3.8357 -0.9543 -0.1795 O.3 1 UNL11 -0.4601 2 O -7.0111 1.7262 -0.3132 O.3 1 UNL11 -0.5584 3 O -2.8836 -3.0275 -0.5400 O.3 1 UNL11 -0.4250 4 O -4.7733 -1.6704 2.2666 O.3 1 UNL11 -0.5300 5 O -2.0897 -2.1632 3.4037 O.3 1 UNL11 -0.5665 6 O -0.0521 -1.9541 1.4055 O.3 1 UNL11 -0.5458 7 O -0.1796 -2.9166 -2.1133 O.3 1 UNL11 -0.5518 8 O -0.4102 -4.6598 -0.7294 O.2 1 UNL11 -0.4798 9 C 2.3896 2.4184 0.4186 C.3 1 UNL11 0.0865 10 C 3.7425 1.8784 -0.1318 C.3 1 UNL11 -0.1496 11 C 1.5215 2.4140 -0.8848 C.3 1 UNL11 -0.1633 12 C 3.3150 0.8168 -1.1905 C.3 1 UNL11 -0.2775 13 C 1.8216 1.0483 -1.5104 C.3 1 UNL11 -0.2746 14 C 2.4266 3.8696 0.9217 C.3 1 UNL11 -0.3038 15 C 4.7148 1.2730 0.8996 C.3 1 UNL11 -0.0872 16 C 0.1190 2.8048 -0.5564 C.2 1 UNL11 0.0552 17 C 1.8042 1.4855 1.4827 C.3 1 UNL11 -0.4606 18 C 1.0020 4.3886 1.1838 C.3 1 UNL11 -0.2521 19 C 0.0600 4.2081 -0.0224 C.3 1 UNL11 -0.2948 20 C 6.0064 0.8137 0.1863 C.3 1 UNL11 -0.2905 21 C 5.0824 2.2773 1.9985 C.3 1 UNL11 -0.4534 22 C -0.9392 2.0012 -0.7414 C.2 1 UNL11 -0.2450 23 C 6.7137 -0.2976 0.9738 C.3 1 UNL11 -0.2676 24 C 7.8648 -0.9161 0.1682 C.3 1 UNL11 -0.2903 25 C -2.3149 2.3675 -0.4699 C.2 1 UNL11 -0.1515 26 C 7.3734 -1.7936 -0.9998 C.3 1 UNL11 -0.0552 27 C -3.3866 1.7395 -0.9884 C.2 1 UNL11 -0.0197 28 C -3.3060 0.5560 -1.9001 C.3 1 UNL11 -0.3041 29 C -4.7467 2.2162 -0.7010 C.2 1 UNL11 -0.0362 30 C -4.2809 -0.5516 -1.4781 C.3 1 UNL11 0.1509 31 C 8.5521 -2.1337 -1.9227 C.3 1 UNL11 -0.4601 32 C 6.7249 -3.0855 -0.4884 C.3 1 UNL11 -0.4532 33 C -5.7219 1.1353 -0.3089 C.3 1 UNL11 0.1708 34 C -5.7081 -0.0220 -1.3238 C.3 1 UNL11 -0.3858 35 C -3.9176 -2.3189 0.0990 C.3 1 UNL11 0.2729 36 C -5.0983 3.5019 -0.7801 C.2 1 UNL11 -0.2951 37 C -3.7647 -2.4120 1.6362 C.3 1 UNL11 0.0282 38 C -2.3786 -1.9017 2.0490 C.3 1 UNL11 0.0556 39 C -1.2780 -2.6347 1.2522 C.3 1 UNL11 0.0754 40 C -1.5770 -2.5523 -0.2584 C.3 1 UNL11 0.0264 41 C -0.6826 -3.5260 -1.0106 C.2 1 UNL11 0.6297 42 H 4.2649 2.7142 -0.6498 H 1 UNL11 0.1320 43 H 1.9301 3.1941 -1.5821 H 1 UNL11 0.1459 44 H 3.4682 -0.2055 -0.8077 H 1 UNL11 0.1432 45 H 3.9305 0.9092 -2.0976 H 1 UNL11 0.1298 46 H 1.1993 0.2521 -1.0657 H 1 UNL11 0.1509 47 H 1.6217 1.0348 -2.5909 H 1 UNL11 0.1325 48 H 2.9345 4.5139 0.1819 H 1 UNL11 0.1362 49 H 3.0234 3.9475 1.8480 H 1 UNL11 0.1415 50 H 4.2276 0.3874 1.3707 H 1 UNL11 0.1393 51 H 1.8516 0.4358 1.1643 H 1 UNL11 0.1582 52 H 0.7464 1.7058 1.6726 H 1 UNL11 0.1546 53 H 2.3382 1.5713 2.4328 H 1 UNL11 0.1401 54 H 1.0440 5.4584 1.4617 H 1 UNL11 0.1307 55 H 0.5743 3.8654 2.0611 H 1 UNL11 0.1422 56 H 0.3406 4.9171 -0.8296 H 1 UNL11 0.1487 57 H -0.9681 4.4950 0.2716 H 1 UNL11 0.1452 58 H 5.7762 0.4494 -0.8306 H 1 UNL11 0.1406 59 H 6.6879 1.6716 0.0417 H 1 UNL11 0.1368 60 H 5.4333 3.2241 1.5761 H 1 UNL11 0.1413 61 H 4.2273 2.4929 2.6481 H 1 UNL11 0.1429 62 H 5.8811 1.8847 2.6380 H 1 UNL11 0.1436 63 H -0.7849 0.9908 -1.1311 H 1 UNL11 0.1581 64 H 5.9891 -1.0831 1.2569 H 1 UNL11 0.1396 65 H 7.1038 0.1076 1.9255 H 1 UNL11 0.1318 66 H 8.5022 -1.5195 0.8388 H 1 UNL11 0.1349 67 H 8.5183 -0.1114 -0.2187 H 1 UNL11 0.1357 68 H -2.4609 3.2230 0.1976 H 1 UNL11 0.1534 69 H 6.6148 -1.2240 -1.5887 H 1 UNL11 0.1300 70 H -3.5326 0.8750 -2.9409 H 1 UNL11 0.1618 71 H -2.2752 0.1384 -1.9396 H 1 UNL11 0.1688 72 H -4.2328 -1.4106 -2.1822 H 1 UNL11 0.1309 73 H 9.0083 -1.2291 -2.3380 H 1 UNL11 0.1404 74 H 5.8484 -2.8751 0.1353 H 1 UNL11 0.1459 75 H 6.3899 -3.7148 -1.3193 H 1 UNL11 0.1401 76 H 7.4247 -3.6748 0.1116 H 1 UNL11 0.1419 77 H 8.2281 -2.7563 -2.7637 H 1 UNL11 0.1419 78 H 9.3332 -2.6846 -1.3880 H 1 UNL11 0.1434 79 H -5.5023 0.7733 0.7230 H 1 UNL11 0.1196 80 H -6.3951 -0.8228 -1.0033 H 1 UNL11 0.1477 81 H -6.0918 0.3425 -2.2978 H 1 UNL11 0.1714 82 H -4.8311 -2.8017 -0.3041 H 1 UNL11 0.1467 83 H -6.1016 3.8538 -0.5783 H 1 UNL11 0.1657 84 H -4.4185 4.2900 -1.0627 H 1 UNL11 0.1460 85 H -3.9547 -3.4535 1.9876 H 1 UNL11 0.1654 86 H -2.2869 -0.7929 1.9411 H 1 UNL11 0.1738 87 H -7.6648 1.1308 0.0973 H 1 UNL11 0.3134 88 H -1.1507 -3.6846 1.6029 H 1 UNL11 0.1579 89 H -1.4633 -1.5060 -0.6370 H 1 UNL11 0.1894 90 H -4.7375 -0.7239 1.9760 H 1 UNL11 0.3327 91 H -2.8476 -2.5664 3.8664 H 1 UNL11 0.3356 92 H 0.1278 -1.8133 2.3668 H 1 UNL11 0.3431 93 H 0.4369 -3.4810 -2.6385 H 1 UNL11 0.3539 @BOND 1 70 28 1 2 77 31 1 3 93 7 1 4 47 13 1 5 73 31 1 6 81 34 1 7 72 30 1 8 7 41 1 9 45 12 1 10 71 28 1 11 31 78 1 12 31 26 1 13 28 30 1 14 28 27 1 15 69 26 1 16 43 11 1 17 13 12 1 18 13 46 1 19 13 11 1 20 30 34 1 21 30 1 1 22 34 80 1 23 34 33 1 24 75 32 1 25 12 44 1 26 12 10 1 27 63 22 1 28 84 36 1 29 41 8 2 30 41 40 1 31 26 32 1 32 26 24 1 33 27 29 1 34 27 25 2 35 11 16 1 36 11 9 1 37 58 20 1 38 56 19 1 39 36 29 2 40 36 83 1 41 22 16 2 42 22 25 1 43 29 33 1 44 42 10 1 45 89 40 1 46 16 19 1 47 3 40 1 48 3 35 1 49 32 76 1 50 32 74 1 51 25 68 1 52 2 33 1 53 2 87 1 54 33 79 1 55 82 35 1 56 40 39 1 57 67 24 1 58 1 35 1 59 10 9 1 60 10 15 1 61 19 57 1 62 19 18 1 63 59 20 1 64 35 37 1 65 24 66 1 66 24 23 1 67 48 14 1 68 20 15 1 69 20 23 1 70 9 14 1 71 9 17 1 72 15 50 1 73 15 21 1 74 14 18 1 75 14 49 1 76 23 64 1 77 23 65 1 78 51 17 1 79 18 54 1 80 18 55 1 81 39 6 1 82 39 88 1 83 39 38 1 84 6 92 1 85 17 52 1 86 17 53 1 87 60 21 1 88 37 85 1 89 37 38 1 90 37 4 1 91 86 38 1 92 90 4 1 93 21 62 1 94 21 61 1 95 38 5 1 96 5 91 1