@MOLECULE 3-beta-d-glucosylstigmasterol 99 103 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.4515 -0.7305 -0.9168 O.3 1 UNL1 -0.4428 2 O -4.9249 0.8390 0.6275 O.3 1 UNL1 -0.4702 3 O -6.4542 0.4225 -2.6493 O.3 1 UNL1 -0.5605 4 O -8.6032 1.4527 -0.9750 O.3 1 UNL1 -0.5646 5 O -7.4949 3.3296 0.9092 O.3 1 UNL1 -0.5506 6 O -3.9201 2.3160 2.7734 O.3 1 UNL1 -0.5399 7 C 3.6237 -2.4066 0.7606 C.3 1 UNL1 0.0774 8 C 2.9206 -2.9420 -0.5234 C.3 1 UNL1 -0.1364 9 C 1.4219 -2.5854 -0.6374 C.3 1 UNL1 -0.1180 10 C 0.6410 -2.8106 0.6687 C.3 1 UNL1 -0.1338 11 C 3.8924 -0.9148 0.4168 C.3 1 UNL1 -0.1246 12 C 2.7520 -2.6243 2.0049 C.3 1 UNL1 -0.3013 13 C -0.8567 -2.3884 0.5286 C.3 1 UNL1 0.0686 14 C 3.6959 -2.2561 -1.6702 C.3 1 UNL1 -0.2832 15 C 1.3356 -2.0794 1.8250 C.3 1 UNL1 -0.2792 16 C 4.1811 -0.9090 -1.1071 C.3 1 UNL1 -0.2790 17 C 0.7909 -3.4701 -1.7337 C.3 1 UNL1 -0.2871 18 C 4.9361 -3.1840 0.9675 C.3 1 UNL1 -0.4677 19 C -1.4028 -2.7214 -0.8401 C.2 1 UNL1 -0.0202 20 C 5.0376 -0.2155 1.1776 C.3 1 UNL1 -0.1037 21 C -1.0457 -0.8633 0.7219 C.3 1 UNL1 -0.2821 22 C -0.6706 -3.2110 -1.8460 C.2 1 UNL1 -0.1963 23 C -1.6443 -3.1662 1.6011 C.3 1 UNL1 -0.4584 24 C -2.8474 -2.3858 -1.0509 C.3 1 UNL1 -0.3179 25 C -2.4953 -0.4140 0.5117 C.3 1 UNL1 -0.3259 26 C -3.0285 -0.8720 -0.8461 C.3 1 UNL1 0.1524 27 C 4.7760 -0.1168 2.6869 C.3 1 UNL1 -0.4459 28 C 5.1764 1.1857 0.6492 C.2 1 UNL1 -0.1840 29 C 6.2754 1.6247 0.0312 C.2 1 UNL1 -0.1689 30 C -4.9551 0.5606 -0.7691 C.3 1 UNL1 0.2787 31 C 6.4216 3.0381 -0.4535 C.3 1 UNL1 -0.1280 32 C -6.4255 0.4428 -1.2369 C.3 1 UNL1 0.0309 33 C 6.6638 3.0486 -1.9851 C.3 1 UNL1 -0.0691 34 C 7.5973 3.6965 0.2998 C.3 1 UNL1 -0.2590 35 C -7.2172 1.7004 -0.8497 C.3 1 UNL1 0.0688 36 C -5.5175 2.0758 0.9808 C.3 1 UNL1 0.0448 37 C -7.0212 2.0276 0.6430 C.3 1 UNL1 0.0734 38 C 5.5644 2.2526 -2.7005 C.3 1 UNL1 -0.4536 39 C 6.6764 4.4838 -2.5266 C.3 1 UNL1 -0.4560 40 C 7.2836 3.8458 1.7886 C.3 1 UNL1 -0.4391 41 C -5.2951 2.1696 2.4981 C.3 1 UNL1 -0.0109 42 H 4.3116 1.8229 0.8181 H 1 UNL1 0.1458 43 H 7.1393 0.9887 -0.1449 H 1 UNL1 0.1421 44 H -5.9578 -0.3575 -2.9820 H 1 UNL1 0.3359 45 H -8.8015 1.1240 -1.8798 H 1 UNL1 0.3385 46 H -8.4269 3.4074 0.6017 H 1 UNL1 0.3377 47 H -3.4266 1.5559 2.3933 H 1 UNL1 0.3204 48 H 3.0314 -4.0446 -0.5685 H 1 UNL1 0.1315 49 H 1.3268 -1.5131 -0.9281 H 1 UNL1 0.1450 50 H 0.6585 -3.9072 0.8885 H 1 UNL1 0.1419 51 H 2.9526 -0.3454 0.6059 H 1 UNL1 0.1393 52 H 3.2241 -2.1560 2.8878 H 1 UNL1 0.1414 53 H 2.7050 -3.7075 2.2324 H 1 UNL1 0.1395 54 H 3.0759 -2.1178 -2.5682 H 1 UNL1 0.1353 55 H 4.5489 -2.8797 -1.9837 H 1 UNL1 0.1317 56 H 0.7619 -2.2071 2.7618 H 1 UNL1 0.1363 57 H 1.3778 -0.9902 1.6344 H 1 UNL1 0.1421 58 H 5.2564 -0.7707 -1.3060 H 1 UNL1 0.1370 59 H 3.6673 -0.0637 -1.5902 H 1 UNL1 0.1346 60 H 0.9633 -4.5433 -1.5067 H 1 UNL1 0.1489 61 H 1.2936 -3.2874 -2.7040 H 1 UNL1 0.1433 62 H 5.6328 -3.0159 0.1392 H 1 UNL1 0.1494 63 H 4.7563 -4.2616 1.0332 H 1 UNL1 0.1404 64 H 5.4402 -2.8792 1.8899 H 1 UNL1 0.1441 65 H 5.9839 -0.7866 1.0164 H 1 UNL1 0.1400 66 H -0.3795 -0.3270 0.0188 H 1 UNL1 0.1450 67 H -0.7294 -0.5693 1.7403 H 1 UNL1 0.1445 68 H -1.1066 -3.4404 -2.8155 H 1 UNL1 0.1433 69 H -1.6262 -4.2424 1.3981 H 1 UNL1 0.1464 70 H -2.6953 -2.8606 1.6401 H 1 UNL1 0.1492 71 H -1.2234 -3.0047 2.5989 H 1 UNL1 0.1472 72 H -3.4969 -2.9430 -0.3440 H 1 UNL1 0.1690 73 H -3.2048 -2.6777 -2.0565 H 1 UNL1 0.1505 74 H -2.5599 0.6882 0.5949 H 1 UNL1 0.1469 75 H -3.1496 -0.8123 1.3137 H 1 UNL1 0.1637 76 H -2.5822 -0.2911 -1.6817 H 1 UNL1 0.1186 77 H 3.7754 0.2749 2.8989 H 1 UNL1 0.1469 78 H 5.5014 0.5528 3.1641 H 1 UNL1 0.1449 79 H 4.8670 -1.0933 3.1735 H 1 UNL1 0.1425 80 H -4.3586 1.3162 -1.3166 H 1 UNL1 0.1230 81 H 5.4930 3.6212 -0.2436 H 1 UNL1 0.1419 82 H -6.9009 -0.4842 -0.8448 H 1 UNL1 0.1610 83 H 7.6501 2.5723 -2.1954 H 1 UNL1 0.1295 84 H 7.8137 4.6906 -0.1340 H 1 UNL1 0.1354 85 H 8.5167 3.0984 0.1623 H 1 UNL1 0.1348 86 H -6.9593 2.5644 -1.5041 H 1 UNL1 0.1527 87 H -5.0054 2.9085 0.4503 H 1 UNL1 0.1498 88 H -7.5766 1.3062 1.2829 H 1 UNL1 0.1500 89 H 4.5687 2.6377 -2.4566 H 1 UNL1 0.1450 90 H 5.5872 1.1945 -2.4125 H 1 UNL1 0.1489 91 H 5.6815 2.3008 -3.7876 H 1 UNL1 0.1403 92 H 5.7557 5.0176 -2.2670 H 1 UNL1 0.1450 93 H 6.7649 4.4922 -3.6184 H 1 UNL1 0.1430 94 H 7.5181 5.0602 -2.1294 H 1 UNL1 0.1406 95 H 6.4202 4.4995 1.9518 H 1 UNL1 0.1414 96 H 8.1321 4.2721 2.3332 H 1 UNL1 0.1387 97 H 7.0490 2.8755 2.2439 H 1 UNL1 0.1496 98 H -5.7524 3.0910 2.9102 H 1 UNL1 0.1624 99 H -5.6799 1.2804 3.0280 H 1 UNL1 0.1291 @BOND 1 91 38 1 2 93 39 1 3 44 3 1 4 68 22 1 5 61 17 1 6 38 89 1 7 38 90 1 8 38 33 1 9 3 32 1 10 54 14 1 11 39 92 1 12 39 94 1 13 39 33 1 14 83 33 1 15 73 24 1 16 33 31 1 17 55 14 1 18 45 4 1 19 22 17 1 20 22 19 2 21 17 60 1 22 17 9 1 23 76 26 1 24 14 16 1 25 14 8 1 26 59 16 1 27 86 35 1 28 80 30 1 29 58 16 1 30 32 35 1 31 32 82 1 32 32 30 1 33 16 11 1 34 24 26 1 35 24 19 1 36 24 72 1 37 4 35 1 38 49 9 1 39 1 26 1 40 1 30 1 41 35 37 1 42 26 25 1 43 19 13 1 44 30 2 1 45 9 8 1 46 9 10 1 47 48 8 1 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