@MOLECULE (3beta)-cholest-5-en-3-yl beta-d-galactopyranoside 95 99 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0938 -0.1083 0.6378 O.3 1 UNL11 -0.5287 2 O -6.3033 -0.4904 -1.2993 O.3 1 UNL11 -0.4532 3 O -7.7367 -2.2368 0.9019 O.3 1 UNL11 -0.5468 4 O -9.0244 0.5396 1.6246 O.3 1 UNL11 -0.5492 5 O -6.8286 1.9479 0.6193 O.3 1 UNL11 -0.5730 6 O -5.3440 1.3127 -3.2006 O.3 1 UNL11 -0.5414 7 C 3.5041 0.0634 0.1536 C.3 1 UNL11 0.0753 8 C 2.6648 -0.9760 -0.6486 C.3 1 UNL11 -0.1449 9 C 1.2771 -1.1750 -0.0429 C.3 1 UNL11 -0.1177 10 C 0.5258 0.1778 -0.0749 C.3 1 UNL11 -0.1333 11 C 4.8819 -0.0613 -0.5667 C.3 1 UNL11 -0.1457 12 C 2.7881 1.4097 -0.0200 C.3 1 UNL11 -0.2980 13 C -0.8632 0.0370 0.6235 C.3 1 UNL11 0.0661 14 C 3.5866 -2.1986 -0.7350 C.3 1 UNL11 -0.2806 15 C 1.3559 1.3243 0.5354 C.3 1 UNL11 -0.2789 16 C 5.0017 -1.5889 -0.8551 C.3 1 UNL11 -0.2792 17 C 0.4868 -2.2062 -0.8668 C.3 1 UNL11 -0.2885 18 C 6.1106 0.4649 0.1993 C.3 1 UNL11 -0.0906 19 C 3.6371 -0.2927 1.6385 C.3 1 UNL11 -0.4571 20 C -1.5692 -1.2105 0.1419 C.2 1 UNL11 -0.0195 21 C -1.7000 1.2871 0.2470 C.3 1 UNL11 -0.2821 22 C -0.9595 -2.2056 -0.5126 C.2 1 UNL11 -0.1915 23 C -0.7198 -0.0675 2.1519 C.3 1 UNL11 -0.4553 24 C -3.0245 -1.3305 0.4872 C.3 1 UNL11 -0.3376 25 C -3.1574 1.1838 0.6972 C.3 1 UNL11 -0.3078 26 C 7.3911 0.2533 -0.6403 C.3 1 UNL11 -0.2906 27 C -3.7823 -0.0658 0.0703 C.3 1 UNL11 0.1623 28 C 5.9707 1.9581 0.5233 C.3 1 UNL11 -0.4532 29 C 8.6395 0.2338 0.2520 C.3 1 UNL11 -0.2689 30 C 9.9103 0.1182 -0.5989 C.3 1 UNL11 -0.2894 31 C -6.0311 -0.9392 -0.0089 C.3 1 UNL11 0.3219 32 C 11.1776 0.0462 0.2744 C.3 1 UNL11 -0.0601 33 C -7.2433 -0.9148 0.9515 C.3 1 UNL11 0.0338 34 C -8.3265 0.0776 0.4955 C.3 1 UNL11 0.0529 35 C -6.9585 0.7510 -1.4967 C.3 1 UNL11 0.0159 36 C 12.3762 -0.3714 -0.5888 C.3 1 UNL11 -0.4577 37 C 11.4673 1.3967 0.9404 C.3 1 UNL11 -0.4536 38 C -7.6919 1.2658 -0.2547 C.3 1 UNL11 0.0501 39 C -5.9160 1.7635 -1.9924 C.3 1 UNL11 -0.0300 40 H 2.5279 -0.5801 -1.6877 H 1 UNL11 0.1373 41 H 1.3602 -1.5368 1.0058 H 1 UNL11 0.1430 42 H 0.3407 0.4276 -1.1494 H 1 UNL11 0.1402 43 H 4.8181 0.4852 -1.5343 H 1 UNL11 0.1329 44 H 2.7668 1.6972 -1.0866 H 1 UNL11 0.1370 45 H 3.3348 2.2171 0.4980 H 1 UNL11 0.1392 46 H 3.4989 -2.8313 0.1623 H 1 UNL11 0.1374 47 H 3.3430 -2.8394 -1.5940 H 1 UNL11 0.1317 48 H 0.8421 2.2869 0.3524 H 1 UNL11 0.1324 49 H 1.4087 1.2136 1.6349 H 1 UNL11 0.1431 50 H 5.4178 -1.7580 -1.8592 H 1 UNL11 0.1307 51 H 5.6900 -2.0706 -0.1435 H 1 UNL11 0.1374 52 H 0.5986 -1.9965 -1.9524 H 1 UNL11 0.1513 53 H 0.9236 -3.2137 -0.7134 H 1 UNL11 0.1456 54 H 6.2107 -0.1044 1.1536 H 1 UNL11 0.1367 55 H 4.1875 -1.2299 1.7749 H 1 UNL11 0.1473 56 H 4.1680 0.4908 2.1887 H 1 UNL11 0.1434 57 H 2.6603 -0.4193 2.1175 H 1 UNL11 0.1461 58 H -1.6608 1.4372 -0.8502 H 1 UNL11 0.1450 59 H -1.2401 2.1889 0.6934 H 1 UNL11 0.1445 60 H -1.5024 -3.0917 -0.8378 H 1 UNL11 0.1451 61 H -0.3481 0.8639 2.5901 H 1 UNL11 0.1453 62 H -1.6805 -0.2864 2.6313 H 1 UNL11 0.1490 63 H -0.0287 -0.8714 2.4288 H 1 UNL11 0.1482 64 H -3.4799 -2.2226 0.0145 H 1 UNL11 0.1492 65 H -3.1412 -1.4942 1.5805 H 1 UNL11 0.1686 66 H -3.7175 2.0921 0.4056 H 1 UNL11 0.1454 67 H -3.2284 1.1330 1.8011 H 1 UNL11 0.1586 68 H 7.3356 -0.6926 -1.2081 H 1 UNL11 0.1380 69 H 7.4762 1.0494 -1.4020 H 1 UNL11 0.1390 70 H -3.8639 0.0169 -1.0347 H 1 UNL11 0.1317 71 H 5.7092 2.5386 -0.3675 H 1 UNL11 0.1432 72 H 6.9072 2.3676 0.9184 H 1 UNL11 0.1439 73 H 5.1977 2.1347 1.2785 H 1 UNL11 0.1424 74 H 8.6796 1.1499 0.8700 H 1 UNL11 0.1375 75 H 8.5817 -0.6097 0.9646 H 1 UNL11 0.1342 76 H 9.9812 0.9744 -1.2940 H 1 UNL11 0.1379 77 H 9.8486 -0.7833 -1.2371 H 1 UNL11 0.1365 78 H -5.6322 -1.9625 -0.1968 H 1 UNL11 0.1630 79 H 11.0241 -0.7226 1.0693 H 1 UNL11 0.1284 80 H -6.9150 -0.6996 1.9968 H 1 UNL11 0.1575 81 H -9.1115 -0.4299 -0.1112 H 1 UNL11 0.1669 82 H -7.6748 0.4947 -2.3169 H 1 UNL11 0.1624 83 H -8.4527 2.0399 -0.5085 H 1 UNL11 0.1651 84 H 12.2226 -1.3584 -1.0370 H 1 UNL11 0.1408 85 H 13.2947 -0.4196 0.0056 H 1 UNL11 0.1425 86 H 12.5489 0.3399 -1.4033 H 1 UNL11 0.1444 87 H 11.6223 2.1845 0.1956 H 1 UNL11 0.1441 88 H 12.3679 1.3472 1.5613 H 1 UNL11 0.1409 89 H 10.6399 1.7109 1.5854 H 1 UNL11 0.1419 90 H -8.5333 -2.3198 1.4705 H 1 UNL11 0.3318 91 H -6.3768 2.7323 -2.2610 H 1 UNL11 0.1498 92 H -5.1096 1.9345 -1.2575 H 1 UNL11 0.1360 93 H -8.5217 1.2674 2.0621 H 1 UNL11 0.3371 94 H -6.0244 1.3947 0.8016 H 1 UNL11 0.3529 95 H -5.0778 0.3713 -3.1110 H 1 UNL11 0.3243 @BOND 1 1 27 1 2 1 31 1 3 2 31 1 4 2 35 1 5 3 33 1 6 3 90 1 7 4 34 1 8 4 93 1 9 5 38 1 10 5 94 1 11 6 39 1 12 6 95 1 13 7 8 1 14 7 12 1 15 7 19 1 16 8 9 1 17 8 14 1 18 8 40 1 19 9 10 1 20 9 17 1 21 9 41 1 22 10 13 1 23 10 15 1 24 10 42 1 25 11 7 1 26 11 16 1 27 11 18 1 28 11 43 1 29 12 15 1 30 12 44 1 31 12 45 1 32 13 20 1 33 13 21 1 34 13 23 1 35 14 16 1 36 14 46 1 37 14 47 1 38 15 48 1 39 15 49 1 40 16 50 1 41 16 51 1 42 17 22 1 43 17 52 1 44 17 53 1 45 18 26 1 46 18 28 1 47 18 54 1 48 19 55 1 49 19 56 1 50 19 57 1 51 20 22 2 52 20 24 1 53 21 25 1 54 21 58 1 55 21 59 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