@MOLECULE (3beta,5alpha,9beta,16beta,17alpha,22s,23r,25r)-21,23-dihydroxy-22,25-epoxystigmast-7-ene-3,16,17,26-tetrol 84 88 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.4306 0.8310 -0.7148 C.3 1 UNL1 0.0607 2 C -1.1284 0.7434 0.6695 C.3 1 UNL1 -0.1537 3 C 1.0886 0.8429 -0.3065 C.3 1 UNL1 0.2116 4 C -3.2094 0.3655 -0.6987 C.3 1 UNL1 -0.1467 5 C -4.7513 0.0934 -0.6275 C.3 1 UNL1 0.0700 6 C 1.1070 1.6138 1.0715 C.3 1 UNL1 0.0958 7 C 1.8473 -0.5088 -0.2557 C.3 1 UNL1 -0.2714 8 C -5.1911 -0.1356 0.8412 C.3 1 UNL1 -0.1148 9 C 3.2771 -0.3276 0.2809 C.3 1 UNL1 0.0539 10 C -7.0676 -1.6397 0.1141 C.3 1 UNL1 0.1689 11 C 4.0983 -1.6322 0.4519 C.3 1 UNL1 0.1182 12 C 5.5498 -1.2302 0.0962 C.3 1 UNL1 -0.2035 13 C 5.4126 0.1891 -0.5154 C.3 1 UNL1 0.2414 14 C 1.1587 -1.6056 0.5671 C.3 1 UNL1 -0.0053 15 C 6.2114 -2.2559 -0.8265 C.3 1 UNL1 -0.2506 16 C 5.9256 1.2634 0.4726 C.3 1 UNL1 -0.0615 17 C -0.7222 2.1721 -1.4141 C.3 1 UNL1 -0.4411 18 C -5.4492 1.3294 -1.2306 C.3 1 UNL1 -0.4664 19 C 5.9857 0.4115 -1.9043 C.3 1 UNL1 -0.4715 20 C 6.4674 -3.5685 -0.0849 C.3 1 UNL1 -0.4414 21 H 2.6856 1.6216 -1.1832 H 1 UNL1 0.3456 22 H 1.4563 3.2838 0.0721 H 1 UNL1 0.3362 23 H 1.1348 -0.6537 2.3167 H 1 UNL1 0.3306 24 H -8.8394 -2.4175 -0.3506 H 1 UNL1 0.3119 25 H 3.1706 -2.0083 2.1464 H 1 UNL1 0.3496 26 H 4.5586 2.5591 -0.0936 H 1 UNL1 0.3234 27 C -0.9206 -0.3118 -1.6145 C.3 1 UNL1 -0.2973 28 C -0.3580 1.7411 1.5416 C.3 1 UNL1 -0.3367 29 C -2.3377 -0.7942 -1.2268 C.3 1 UNL1 -0.2758 30 C -5.1582 -1.1556 -1.4430 C.3 1 UNL1 -0.2888 31 C -4.8140 1.0798 1.7075 C.3 1 UNL1 -0.2799 32 C -6.6912 -0.4232 0.9662 C.3 1 UNL1 -0.3160 33 C -6.6594 -1.4485 -1.3524 C.3 1 UNL1 -0.3341 34 O 1.7063 1.6507 -1.2797 O.3 1 UNL1 -0.5640 35 O 1.7015 2.8737 0.9372 O.3 1 UNL1 -0.5459 36 O 1.4499 -1.5060 1.9479 O.3 1 UNL1 -0.5711 37 O -8.4826 -1.7126 0.2171 O.3 1 UNL1 -0.5735 38 O 4.0935 -2.0357 1.8000 O.3 1 UNL1 -0.5795 39 O 5.5327 2.5469 0.0433 O.3 1 UNL1 -0.5273 40 O 4.0047 0.4199 -0.6834 O.3 1 UNL1 -0.4770 41 C -3.3348 1.2474 1.6592 C.2 1 UNL1 -0.2100 42 C -2.6181 0.8538 0.6005 C.2 1 UNL1 -0.0131 43 H -0.9463 -0.2877 1.0914 H 1 UNL1 0.1482 44 H -3.0819 1.2080 -1.4403 H 1 UNL1 0.1623 45 H -0.9255 0.0254 -2.6706 H 1 UNL1 0.1513 46 H -0.2294 -1.1700 -1.6086 H 1 UNL1 0.1359 47 H 1.7469 1.1298 1.8376 H 1 UNL1 0.1307 48 H -0.7227 2.7748 1.3991 H 1 UNL1 0.1706 49 H -0.4684 1.5377 2.6159 H 1 UNL1 0.1450 50 H -2.2814 -1.5919 -0.4656 H 1 UNL1 0.1357 51 H -2.7949 -1.2530 -2.1218 H 1 UNL1 0.1386 52 H 1.9237 -0.8569 -1.3223 H 1 UNL1 0.1837 53 H -4.6284 -1.0233 1.2255 H 1 UNL1 0.1388 54 H -0.4167 3.0299 -0.8060 H 1 UNL1 0.1478 55 H -0.1769 2.2438 -2.3662 H 1 UNL1 0.1648 56 H -1.7880 2.2988 -1.6325 H 1 UNL1 0.1440 57 H -4.8764 -1.0169 -2.5035 H 1 UNL1 0.1398 58 H -4.5988 -2.0385 -1.0785 H 1 UNL1 0.1380 59 H 3.2907 0.2501 1.2351 H 1 UNL1 0.1463 60 H -5.3323 1.9939 1.3568 H 1 UNL1 0.1537 61 H -5.1587 0.9266 2.7491 H 1 UNL1 0.1444 62 H -2.8756 1.6539 2.5545 H 1 UNL1 0.1477 63 H -6.9673 -0.6082 2.0216 H 1 UNL1 0.1511 64 H -7.2978 0.4499 0.6583 H 1 UNL1 0.1601 65 H -5.2594 1.4086 -2.3056 H 1 UNL1 0.1421 66 H -6.5353 1.2881 -1.0940 H 1 UNL1 0.1544 67 H -5.0991 2.2551 -0.7599 H 1 UNL1 0.1497 68 H -6.9077 -2.3463 -1.9449 H 1 UNL1 0.1339 69 H -7.2478 -0.6227 -1.7970 H 1 UNL1 0.1587 70 H 0.0591 -1.6155 0.4415 H 1 UNL1 0.1400 71 H 1.5472 -2.6133 0.3144 H 1 UNL1 0.1469 72 H -6.6484 -2.5797 0.5343 H 1 UNL1 0.1095 73 H 3.7247 -2.4715 -0.1645 H 1 UNL1 0.1259 74 H 6.1391 -1.1840 1.0468 H 1 UNL1 0.1747 75 H 5.5830 -2.4373 -1.7189 H 1 UNL1 0.1372 76 H 7.1727 -1.8593 -1.2094 H 1 UNL1 0.1404 77 H 5.5459 1.0991 1.4967 H 1 UNL1 0.1288 78 H 7.0284 1.3152 0.4881 H 1 UNL1 0.1476 79 H 5.8241 1.4558 -2.2202 H 1 UNL1 0.1767 80 H 7.0646 0.2282 -1.9355 H 1 UNL1 0.1561 81 H 5.4991 -0.2276 -2.6504 H 1 UNL1 0.1579 82 H 7.2284 -3.4466 0.6950 H 1 UNL1 0.1470 83 H 5.5604 -3.9321 0.4159 H 1 UNL1 0.1562 84 H 6.8114 -4.3527 -0.7659 H 1 UNL1 0.1378 @BOND 1 45 27 1 2 81 19 1 3 57 30 1 4 55 17 1 5 65 18 1 6 79 19 1 7 51 29 1 8 68 33 1 9 80 19 1 10 19 13 1 11 69 33 1 12 75 15 1 13 56 17 1 14 27 46 1 15 27 29 1 16 27 1 1 17 30 33 1 18 30 58 1 19 30 5 1 20 44 4 1 21 17 54 1 22 17 1 1 23 33 10 1 24 52 7 1 25 34 21 1 26 34 3 1 27 18 66 1 28 18 67 1 29 18 5 1 30 29 4 1 31 29 50 1 32 76 15 1 33 15 20 1 34 15 12 1 35 84 20 1 36 1 3 1 37 1 2 1 38 4 5 1 39 4 42 1 40 40 13 1 41 40 9 1 42 5 8 1 43 13 12 1 44 13 16 1 45 24 37 1 46 3 7 1 47 3 6 1 48 7 9 1 49 7 14 1 50 73 11 1 51 26 39 1 52 20 83 1 53 20 82 1 54 39 16 1 55 22 35 1 56 12 11 1 57 12 74 1 58 10 37 1 59 10 72 1 60 10 32 1 61 9 11 1 62 9 59 1 63 71 14 1 64 70 14 1 65 11 38 1 66 16 78 1 67 16 77 1 68 14 36 1 69 42 2 1 70 42 41 2 71 64 32 1 72 2 43 1 73 2 28 1 74 8 32 1 75 8 53 1 76 8 31 1 77 35 6 1 78 32 63 1 79 6 28 1 80 6 47 1 81 60 31 1 82 48 28 1 83 28 49 1 84 41 31 1 85 41 62 1 86 31 61 1 87 38 25 1 88 36 23 1