@MOLECULE (3beta)-cholest-5-en-3-yl beta-d-glucopyranosiduronic acid 94 98 0 0 0 SMALL USER_CHARGES @ATOM 1 O -4.5030 -1.0158 0.2399 O.3 1 UNL11 -0.3999 2 O -5.5379 0.9497 0.1673 O.3 1 UNL11 -0.4286 3 O -6.6705 -2.0393 -1.4657 O.3 1 UNL11 -0.5506 4 O -9.0262 -1.1102 0.0829 O.3 1 UNL11 -0.5546 5 O -9.0621 1.8117 -0.1220 O.3 1 UNL11 -0.5342 6 O -6.4262 4.0727 -0.2925 O.3 1 UNL11 -0.5714 7 O -6.3770 3.1794 1.7562 O.2 1 UNL11 -0.4489 8 C 4.1041 -1.1201 0.4581 C.3 1 UNL11 0.0732 9 C 3.3227 -0.6964 -0.8219 C.3 1 UNL11 -0.1440 10 C 1.8962 -1.2429 -0.8282 C.3 1 UNL11 -0.1175 11 C 1.1482 -0.6718 0.4004 C.3 1 UNL11 -0.1323 12 C 5.5220 -0.5700 0.1117 C.3 1 UNL11 -0.1416 13 C 3.3965 -0.4359 1.6353 C.3 1 UNL11 -0.2973 14 C -0.2945 -1.2632 0.4787 C.3 1 UNL11 0.0652 15 C 4.2506 -1.1084 -1.9723 C.3 1 UNL11 -0.2815 16 C 1.9294 -0.8946 1.7106 C.3 1 UNL11 -0.2783 17 C 5.6724 -0.8951 -1.4039 C.3 1 UNL11 -0.2769 18 C 1.1738 -0.7996 -2.1122 C.3 1 UNL11 -0.2861 19 C 6.6989 -1.1250 0.9312 C.3 1 UNL11 -0.0922 20 C 4.1473 -2.6376 0.6665 C.3 1 UNL11 -0.4571 21 C -0.9650 -1.1799 -0.8746 C.2 1 UNL11 -0.0144 22 C -1.0850 -0.4228 1.5143 C.3 1 UNL11 -0.2864 23 C -0.3006 -0.9866 -2.0201 C.2 1 UNL11 -0.2022 24 C -0.2807 -2.7434 0.8989 C.3 1 UNL11 -0.4537 25 C -2.4477 -1.3988 -0.9061 C.3 1 UNL11 -0.3417 26 C -2.5773 -0.7503 1.5360 C.3 1 UNL11 -0.3022 27 C 8.0560 -0.6266 0.3843 C.3 1 UNL11 -0.2862 28 C -3.1575 -0.5285 0.1378 C.3 1 UNL11 0.1406 29 C 6.5711 -0.7562 2.4148 C.3 1 UNL11 -0.4516 30 C 8.1859 0.9010 0.3544 C.3 1 UNL11 -0.2661 31 C 9.5779 1.3112 -0.1438 C.3 1 UNL11 -0.2914 32 C -5.4452 -0.3162 -0.5053 C.3 1 UNL11 0.2949 33 C 9.7010 2.8404 -0.2864 C.3 1 UNL11 -0.0594 34 C -6.7392 -1.1518 -0.3675 C.3 1 UNL11 0.0671 35 C -8.0244 -0.3183 -0.5227 C.3 1 UNL11 0.0425 36 C 8.9367 3.3387 -1.5195 C.3 1 UNL11 -0.4527 37 C 11.1801 3.2345 -0.3983 C.3 1 UNL11 -0.4581 38 C -6.6280 1.7429 -0.2289 C.3 1 UNL11 -0.0058 39 C -7.9338 1.0401 0.1890 C.3 1 UNL11 0.0482 40 C -6.4578 3.0241 0.5730 C.2 1 UNL11 0.6266 41 H 3.2551 0.4223 -0.8268 H 1 UNL11 0.1368 42 H 1.9053 -2.3541 -0.7820 H 1 UNL11 0.1429 43 H 1.0508 0.4314 0.2453 H 1 UNL11 0.1386 44 H 5.4989 0.5361 0.2432 H 1 UNL11 0.1346 45 H 3.4476 0.6624 1.5279 H 1 UNL11 0.1366 46 H 3.9040 -0.6688 2.5881 H 1 UNL11 0.1383 47 H 4.0770 -0.5067 -2.8756 H 1 UNL11 0.1313 48 H 4.0896 -2.1590 -2.2600 H 1 UNL11 0.1366 49 H 1.9043 -1.9648 1.9897 H 1 UNL11 0.1428 50 H 1.4272 -0.3547 2.5352 H 1 UNL11 0.1331 51 H 6.2834 -1.7983 -1.5537 H 1 UNL11 0.1343 52 H 6.1920 -0.0765 -1.9229 H 1 UNL11 0.1327 53 H 1.5812 -1.3631 -2.9761 H 1 UNL11 0.1445 54 H 1.3931 0.2689 -2.3247 H 1 UNL11 0.1487 55 H 6.7008 -2.2402 0.8461 H 1 UNL11 0.1329 56 H 4.6923 -3.1361 -0.1423 H 1 UNL11 0.1465 57 H 3.1430 -3.0741 0.6947 H 1 UNL11 0.1472 58 H 4.6385 -2.8927 1.6112 H 1 UNL11 0.1423 59 H -0.9472 0.6537 1.2932 H 1 UNL11 0.1419 60 H -0.6594 -0.5837 2.5225 H 1 UNL11 0.1433 61 H -0.8172 -0.9462 -2.9774 H 1 UNL11 0.1423 62 H 0.0877 -2.8721 1.9211 H 1 UNL11 0.1449 63 H 0.3536 -3.3373 0.2318 H 1 UNL11 0.1476 64 H -1.2870 -3.1766 0.8628 H 1 UNL11 0.1500 65 H -2.8713 -1.2041 -1.9100 H 1 UNL11 0.1476 66 H -2.6738 -2.4703 -0.7089 H 1 UNL11 0.1699 67 H -2.7544 -1.7924 1.8630 H 1 UNL11 0.1550 68 H -3.1099 -0.1152 2.2704 H 1 UNL11 0.1557 69 H 8.8683 -1.0548 1.0024 H 1 UNL11 0.1348 70 H 8.2146 -1.0300 -0.6335 H 1 UNL11 0.1344 71 H -3.1447 0.5452 -0.1415 H 1 UNL11 0.1341 72 H 6.3639 0.3105 2.5494 H 1 UNL11 0.1447 73 H 5.7612 -1.3160 2.8950 H 1 UNL11 0.1415 74 H 7.4925 -0.9843 2.9614 H 1 UNL11 0.1424 75 H 8.0059 1.3198 1.3614 H 1 UNL11 0.1371 76 H 7.4072 1.3353 -0.3003 H 1 UNL11 0.1388 77 H 9.7962 0.8254 -1.1120 H 1 UNL11 0.1382 78 H 10.3460 0.9381 0.5590 H 1 UNL11 0.1351 79 H -5.1313 -0.1402 -1.5535 H 1 UNL11 0.1321 80 H 9.2710 3.3236 0.6235 H 1 UNL11 0.1283 81 H -6.7454 -1.7265 0.5892 H 1 UNL11 0.1708 82 H -8.2947 -0.2042 -1.5985 H 1 UNL11 0.1427 83 H 9.3343 2.8998 -2.4407 H 1 UNL11 0.1434 84 H 9.0063 4.4271 -1.6156 H 1 UNL11 0.1396 85 H 7.8741 3.0795 -1.4633 H 1 UNL11 0.1433 86 H 11.6557 2.7616 -1.2637 H 1 UNL11 0.1439 87 H 11.2939 4.3177 -0.5118 H 1 UNL11 0.1420 88 H 11.7419 2.9369 0.4932 H 1 UNL11 0.1410 89 H -6.5835 1.9444 -1.3250 H 1 UNL11 0.1583 90 H -8.0040 0.9302 1.3013 H 1 UNL11 0.1930 91 H -7.3429 -2.7479 -1.3650 H 1 UNL11 0.3347 92 H -9.8248 -0.5655 0.2649 H 1 UNL11 0.3361 93 H -9.0786 2.0812 -1.0645 H 1 UNL11 0.3187 94 H -6.3357 4.9526 0.1482 H 1 UNL11 0.3587 @BOND 1 61 23 1 2 53 18 1 3 47 15 1 4 83 36 1 5 54 18 1 6 48 15 1 7 18 23 1 8 18 10 1 9 23 21 2 10 15 17 1 11 15 9 1 12 52 17 1 13 65 25 1 14 84 36 1 15 82 35 1 16 51 17 1 17 79 32 1 18 36 85 1 19 36 33 1 20 3 91 1 21 3 34 1 22 17 12 1 23 89 38 1 24 86 37 1 25 77 31 1 26 93 5 1 27 25 21 1 28 25 66 1 29 25 28 1 30 21 14 1 31 10 9 1 32 10 42 1 33 10 11 1 34 41 9 1 35 9 8 1 36 70 27 1 37 35 34 1 38 35 4 1 39 35 39 1 40 87 37 1 41 32 34 1 42 32 2 1 43 32 1 1 44 37 33 1 45 37 88 1 46 34 81 1 47 76 30 1 48 6 94 1 49 6 40 1 50 33 31 1 51 33 80 1 52 38 2 1 53 38 39 1 54 38 40 1 55 31 30 1 56 31 78 1 57 56 20 1 58 71 28 1 59 5 39 1 60 4 92 1 61 12 44 1 62 12 8 1 63 12 19 1 64 28 1 1 65 28 26 1 66 39 90 1 67 63 24 1 68 43 11 1 69 30 27 1 70 30 75 1 71 27 19 1 72 27 69 1 73 11 14 1 74 11 16 1 75 8 20 1 76 8 13 1 77 14 24 1 78 14 22 1 79 40 7 2 80 20 57 1 81 20 58 1 82 55 19 1 83 64 24 1 84 24 62 1 85 19 29 1 86 59 22 1 87 22 26 1 88 22 60 1 89 45 13 1 90 26 67 1 91 26 68 1 92 13 16 1 93 13 46 1 94 16 49 1 95 16 50 1 96 29 72 1 97 29 73 1 98 29 74 1