@MOLECULE (5e,7e,14xi)-9,10-secocholesta-5,7,10-trien-3-yl beta-d-glucopyranosiduronic acid 92 95 0 0 0 SMALL USER_CHARGES @ATOM 1 O 4.1278 0.1646 -0.0665 O.3 1 UNL11 -0.3966 2 O 3.7544 -2.0059 0.3647 O.3 1 UNL11 -0.4261 3 O 1.7033 0.2803 -1.6201 O.3 1 UNL11 -0.5686 4 O 1.2558 -2.3313 -2.8226 O.3 1 UNL11 -0.5617 5 O 1.1703 -4.2724 -0.6582 O.3 1 UNL11 -0.5541 6 O 3.6838 -4.5191 2.1073 O.3 1 UNL11 -0.5544 7 O 4.4597 -4.9217 0.0525 O.2 1 UNL11 -0.4725 8 C -2.2471 1.5663 -0.6417 C.3 1 UNL11 0.0854 9 C -3.3913 0.6327 -0.1489 C.3 1 UNL11 -0.1474 10 C -1.5373 1.9019 0.7143 C.3 1 UNL11 -0.1608 11 C -2.7334 -0.1911 0.9973 C.3 1 UNL11 -0.2773 12 C -1.4383 0.5420 1.4155 C.3 1 UNL11 -0.2724 13 C -2.7127 2.9015 -1.2413 C.3 1 UNL11 -0.3036 14 C -4.0248 -0.2866 -1.2077 C.3 1 UNL11 -0.0869 15 C -0.3083 2.7056 0.4446 C.2 1 UNL11 0.0690 16 C -1.3096 0.8395 -1.6082 C.3 1 UNL11 -0.4562 17 C -1.5131 3.8385 -1.4617 C.3 1 UNL11 -0.2515 18 C -0.6474 4.0191 -0.2012 C.3 1 UNL11 -0.2952 19 C -5.0965 -1.2068 -0.5804 C.3 1 UNL11 -0.2881 20 C -4.6425 0.5124 -2.3625 C.3 1 UNL11 -0.4524 21 C 0.9311 2.3005 0.7657 C.2 1 UNL11 -0.2590 22 C -6.2719 -0.4427 0.0408 C.3 1 UNL11 -0.2670 23 C -7.3758 -1.4145 0.4774 C.3 1 UNL11 -0.2910 24 C 2.1466 3.0244 0.4526 C.2 1 UNL11 -0.1841 25 C -8.5878 -0.6652 1.0632 C.3 1 UNL11 -0.0601 26 C 3.3715 2.7057 0.9044 C.2 1 UNL11 -0.0051 27 C 3.6891 1.5885 1.8470 C.3 1 UNL11 -0.3365 28 C 4.5662 3.4324 0.4432 C.2 1 UNL11 0.0345 29 C 4.6780 0.6243 1.1710 C.3 1 UNL11 0.1337 30 C -8.2762 -0.1286 2.4655 C.3 1 UNL11 -0.4530 31 C -9.7998 -1.6046 1.1238 C.3 1 UNL11 -0.4576 32 C 5.6178 2.5546 -0.1706 C.3 1 UNL11 -0.2750 33 C 5.9521 1.3596 0.7334 C.3 1 UNL11 -0.2931 34 C 3.1047 -0.7719 0.0435 C.3 1 UNL11 0.2538 35 C 4.6914 4.7573 0.5467 C.2 1 UNL11 -0.3644 36 C 2.5069 -0.8517 -1.3767 C.3 1 UNL11 0.0386 37 C 1.5399 -2.0429 -1.4692 C.3 1 UNL11 0.0776 38 C 2.1892 -3.3356 -0.9370 C.3 1 UNL11 0.0804 39 C 2.8584 -3.0938 0.4331 C.3 1 UNL11 0.0234 40 C 3.7640 -4.2676 0.7767 C.2 1 UNL11 0.6302 41 H -4.1945 1.2736 0.2813 H 1 UNL11 0.1345 42 H -2.2299 2.5416 1.3242 H 1 UNL11 0.1466 43 H -2.5011 -1.2151 0.6660 H 1 UNL11 0.1388 44 H -3.4280 -0.2870 1.8449 H 1 UNL11 0.1326 45 H -1.3579 0.6476 2.5066 H 1 UNL11 0.1327 46 H -0.5495 -0.0197 1.0838 H 1 UNL11 0.1399 47 H -3.4532 3.3813 -0.5764 H 1 UNL11 0.1364 48 H -3.2328 2.7364 -2.2018 H 1 UNL11 0.1425 49 H -3.2257 -0.9471 -1.6289 H 1 UNL11 0.1352 50 H -1.0293 -0.1504 -1.2315 H 1 UNL11 0.1492 51 H -0.3698 1.3899 -1.7519 H 1 UNL11 0.1642 52 H -1.7661 0.7093 -2.5932 H 1 UNL11 0.1392 53 H -1.8723 4.8267 -1.8041 H 1 UNL11 0.1320 54 H -0.8840 3.4434 -2.2833 H 1 UNL11 0.1430 55 H -1.1877 4.6492 0.5369 H 1 UNL11 0.1510 56 H 0.2617 4.5949 -0.4649 H 1 UNL11 0.1469 57 H -5.4728 -1.8956 -1.3612 H 1 UNL11 0.1359 58 H -4.6313 -1.8542 0.1858 H 1 UNL11 0.1350 59 H -5.2718 1.3308 -1.9981 H 1 UNL11 0.1434 60 H -5.2676 -0.1265 -2.9963 H 1 UNL11 0.1441 61 H -3.8690 0.9473 -3.0049 H 1 UNL11 0.1429 62 H 1.0667 1.3491 1.2839 H 1 UNL11 0.1512 63 H -6.6796 0.2866 -0.6837 H 1 UNL11 0.1385 64 H -5.9237 0.1503 0.9067 H 1 UNL11 0.1364 65 H -6.9817 -2.1338 1.2172 H 1 UNL11 0.1382 66 H -7.6986 -2.0211 -0.3898 H 1 UNL11 0.1360 67 H 2.0342 3.8779 -0.2242 H 1 UNL11 0.1552 68 H -8.8362 0.1943 0.3952 H 1 UNL11 0.1281 69 H 4.1437 2.0013 2.7730 H 1 UNL11 0.1638 70 H 2.7827 1.0551 2.1889 H 1 UNL11 0.1548 71 H 4.9087 -0.2516 1.8139 H 1 UNL11 0.1352 72 H -8.0490 -0.9421 3.1624 H 1 UNL11 0.1437 73 H -9.1253 0.4291 2.8742 H 1 UNL11 0.1401 74 H -7.4136 0.5460 2.4532 H 1 UNL11 0.1426 75 H -9.5996 -2.4755 1.7565 H 1 UNL11 0.1443 76 H -10.6765 -1.0934 1.5355 H 1 UNL11 0.1423 77 H -10.0709 -1.9724 0.1286 H 1 UNL11 0.1413 78 H 5.2446 2.1810 -1.1509 H 1 UNL11 0.1636 79 H 6.5393 3.1244 -0.3978 H 1 UNL11 0.1461 80 H 6.5087 1.6966 1.6274 H 1 UNL11 0.1487 81 H 6.6185 0.6576 0.1931 H 1 UNL11 0.1582 82 H 2.3688 -0.5261 0.8347 H 1 UNL11 0.1250 83 H 5.5589 5.3053 0.2197 H 1 UNL11 0.1483 84 H 3.9333 5.3931 0.9756 H 1 UNL11 0.1520 85 H 3.3035 -0.8929 -2.1532 H 1 UNL11 0.1650 86 H 0.5742 -1.8234 -0.9550 H 1 UNL11 0.1545 87 H 2.8992 -3.7667 -1.6818 H 1 UNL11 0.1680 88 H 2.0968 -2.9271 1.2339 H 1 UNL11 0.1734 89 H 2.1403 1.1006 -1.2845 H 1 UNL11 0.3496 90 H 0.9801 -1.5089 -3.2865 H 1 UNL11 0.3406 91 H 0.6923 -4.4934 -1.4898 H 1 UNL11 0.3409 92 H 4.2454 -5.2771 2.4030 H 1 UNL11 0.3538 @BOND 1 90 4 1 2 61 20 1 3 60 20 1 4 4 37 1 5 52 16 1 6 20 59 1 7 20 14 1 8 54 17 1 9 48 13 1 10 85 36 1 11 53 17 1 12 51 16 1 13 87 38 1 14 49 14 1 15 3 36 1 16 3 89 1 17 16 50 1 18 16 8 1 19 91 5 1 20 37 36 1 21 37 86 1 22 37 38 1 23 17 13 1 24 17 18 1 25 36 34 1 26 57 19 1 27 13 8 1 28 13 47 1 29 14 19 1 30 14 9 1 31 78 32 1 32 38 5 1 33 38 39 1 34 63 22 1 35 8 9 1 36 8 10 1 37 19 22 1 38 19 58 1 39 56 18 1 40 79 32 1 41 66 23 1 42 67 24 1 43 18 15 1 44 18 55 1 45 32 28 1 46 32 33 1 47 9 41 1 48 9 11 1 49 1 34 1 50 1 29 1 51 22 23 1 52 22 64 1 53 34 2 1 54 34 82 1 55 7 40 2 56 77 31 1 57 81 33 1 58 83 35 1 59 2 39 1 60 68 25 1 61 39 40 1 62 39 88 1 63 28 35 2 64 28 26 1 65 15 10 1 66 15 21 2 67 24 21 1 68 24 26 2 69 23 25 1 70 23 65 1 71 35 84 1 72 43 11 1 73 10 42 1 74 10 12 1 75 33 29 1 76 33 80 1 77 21 62 1 78 40 6 1 79 26 27 1 80 11 12 1 81 11 44 1 82 25 31 1 83 25 30 1 84 46 12 1 85 31 76 1 86 31 75 1 87 29 71 1 88 29 27 1 89 12 45 1 90 27 70 1 91 27 69 1 92 6 92 1 93 74 30 1 94 30 73 1 95 30 72 1