@MOLECULE (3beta,7beta,25r)-3,7-dihydroxy-11,15,23-trioxolanost-8-en-26-oic acid 81 84 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.6126 -0.7001 1.0154 C.3 1 UNL1 -0.1011 2 C -0.2584 0.3816 0.2645 C.3 1 UNL1 0.0863 3 C 3.9333 0.7104 -0.3656 C.3 1 UNL1 0.0976 4 C -1.6897 0.0961 0.8136 C.3 1 UNL1 -0.1346 5 C 4.7643 -0.5496 0.0284 C.3 1 UNL1 -0.1435 6 C 2.6692 -1.9668 0.0817 C.3 1 UNL1 0.1495 7 C -2.8563 0.6612 -0.0151 C.3 1 UNL1 -0.0658 8 C 6.8723 0.8076 0.1656 C.3 1 UNL1 0.1350 9 C -7.7907 0.0339 -0.7249 C.3 1 UNL1 -0.1312 10 C -4.1956 0.2641 0.6391 C.3 1 UNL1 -0.4079 11 C -6.7238 0.3709 0.3223 C.3 1 UNL1 -0.3998 12 C 0.7486 -0.4767 2.5352 C.3 1 UNL1 -0.4481 13 C -0.2003 0.1325 -1.2480 C.3 1 UNL1 -0.4744 14 C 3.6593 0.8565 -1.8725 C.3 1 UNL1 -0.4598 15 C 6.9932 -1.6635 0.4057 C.3 1 UNL1 -0.4671 16 C 6.5458 -0.7007 -1.8432 C.3 1 UNL1 -0.4512 17 C -2.7860 2.1880 -0.1164 C.3 1 UNL1 -0.4550 18 C -7.6202 -1.3801 -1.2817 C.3 1 UNL1 -0.4417 19 H 1.2263 -3.1550 -0.5609 H 1 UNL1 0.3346 20 H 8.6339 1.6790 -0.1189 H 1 UNL1 0.3104 21 O 0.0351 -3.0743 0.8926 O.2 1 UNL1 -0.4833 22 O 2.3530 2.7004 1.2399 O.2 1 UNL1 -0.4684 23 O -5.2071 0.6840 -1.4792 O.2 1 UNL1 -0.4536 24 O -9.4264 -0.0355 1.0932 O.2 1 UNL1 -0.5161 25 C 0.3084 1.7627 0.5741 C.3 1 UNL1 -0.4069 26 C -1.7336 -1.4517 0.8888 C.3 1 UNL1 -0.4045 27 C 4.0740 -1.8018 -0.5140 C.3 1 UNL1 -0.3087 28 C 4.6624 1.9692 0.1459 C.3 1 UNL1 -0.2872 29 C 6.1096 2.0334 -0.3399 C.3 1 UNL1 -0.3330 30 O 1.9435 -2.6139 -0.9495 O.3 1 UNL1 -0.5654 31 O 8.2070 0.8280 -0.3202 O.3 1 UNL1 -0.5719 32 O -10.1011 0.4080 -0.9821 O.3 1 UNL1 -0.5577 33 C -5.3538 0.4659 -0.3040 C.2 1 UNL1 0.4856 34 C -9.1434 0.1179 -0.0658 C.2 1 UNL1 0.6274 35 C -0.2945 -1.9186 0.9105 C.2 1 UNL1 0.5050 36 C 1.8219 1.7468 0.7226 C.2 1 UNL1 0.4856 37 H -11.0135 0.4553 -0.6032 H 1 UNL1 0.3550 38 C 6.2706 -0.5272 -0.3488 C.3 1 UNL1 0.0792 39 C 1.9904 -0.6661 0.4264 C.2 1 UNL1 -0.0024 40 C 2.5705 0.5411 0.2778 C.2 1 UNL1 -0.1795 41 H -1.7626 0.5195 1.8424 H 1 UNL1 0.1416 42 H 4.7315 -0.5921 1.1509 H 1 UNL1 0.1405 43 H 0.0485 2.4951 -0.2191 H 1 UNL1 0.1804 44 H -0.1375 2.1858 1.4974 H 1 UNL1 0.1757 45 H 2.6887 -2.6233 0.9857 H 1 UNL1 0.1303 46 H -2.2741 -1.8153 1.7789 H 1 UNL1 0.1703 47 H -2.2569 -1.8923 0.0181 H 1 UNL1 0.1814 48 H 3.9940 -1.7599 -1.6218 H 1 UNL1 0.1742 49 H 4.6699 -2.7097 -0.3068 H 1 UNL1 0.1520 50 H -2.8263 0.2303 -1.0483 H 1 UNL1 0.1616 51 H 4.1264 2.8824 -0.1813 H 1 UNL1 0.1575 52 H 4.6309 1.9983 1.2535 H 1 UNL1 0.1561 53 H -0.2192 -0.4489 3.0468 H 1 UNL1 0.1512 54 H 1.3413 -1.2835 2.9894 H 1 UNL1 0.1637 55 H 1.2614 0.4646 2.7704 H 1 UNL1 0.1680 56 H -0.5307 -0.8774 -1.5165 H 1 UNL1 0.1569 57 H -0.8253 0.8414 -1.8017 H 1 UNL1 0.1558 58 H 0.8232 0.2311 -1.6385 H 1 UNL1 0.1715 59 H 6.9274 0.8078 1.2780 H 1 UNL1 0.1125 60 H 3.0450 1.7396 -2.0764 H 1 UNL1 0.1429 61 H 4.5890 0.9665 -2.4420 H 1 UNL1 0.1547 62 H 3.1292 -0.0168 -2.2733 H 1 UNL1 0.1592 63 H 6.5880 2.9624 0.0200 H 1 UNL1 0.1361 64 H 6.1575 2.0842 -1.4438 H 1 UNL1 0.1552 65 H 6.7201 -2.6482 0.0160 H 1 UNL1 0.1441 66 H 8.0815 -1.5605 0.2901 H 1 UNL1 0.1630 67 H 6.7753 -1.6515 1.4767 H 1 UNL1 0.1386 68 H 6.0889 0.0922 -2.4435 H 1 UNL1 0.1447 69 H 7.6273 -0.6607 -2.0405 H 1 UNL1 0.1634 70 H 6.1780 -1.6608 -2.2167 H 1 UNL1 0.1417 71 H -4.1819 -0.8004 0.9502 H 1 UNL1 0.1696 72 H -4.3486 0.8415 1.5716 H 1 UNL1 0.1676 73 H -2.7023 2.6639 0.8649 H 1 UNL1 0.1417 74 H -1.9346 2.5148 -0.7240 H 1 UNL1 0.1503 75 H -3.6829 2.5881 -0.6084 H 1 UNL1 0.1562 76 H -6.9597 1.3389 0.8169 H 1 UNL1 0.1799 77 H -6.7435 -0.3770 1.1427 H 1 UNL1 0.1811 78 H -7.7307 0.7703 -1.5739 H 1 UNL1 0.1940 79 H -8.4032 -1.6178 -2.0151 H 1 UNL1 0.1622 80 H -6.6564 -1.4775 -1.8027 H 1 UNL1 0.1681 81 H -7.6549 -2.1437 -0.4960 H 1 UNL1 0.1527 @BOND 1 68 16 1 2 61 14 1 3 62 14 1 4 70 16 1 5 60 14 1 6 69 16 1 7 79 18 1 8 14 3 1 9 16 38 1 10 80 18 1 11 57 13 1 12 58 13 1 13 48 27 1 14 78 9 1 15 56 13 1 16 23 33 2 17 64 29 1 18 18 9 1 19 18 81 1 20 13 2 1 21 50 7 1 22 32 37 1 23 32 34 1 24 30 19 1 25 30 6 1 26 9 34 1 27 9 11 1 28 74 17 1 29 75 17 1 30 27 49 1 31 27 5 1 32 27 6 1 33 3 5 1 34 3 28 1 35 3 40 1 36 38 5 1 37 38 8 1 38 38 15 1 39 29 63 1 40 29 28 1 41 29 8 1 42 31 20 1 43 31 8 1 44 33 11 1 45 33 10 1 46 43 25 1 47 51 28 1 48 17 7 1 49 17 73 1 50 34 24 2 51 7 10 1 52 7 4 1 53 65 15 1 54 47 26 1 55 5 42 1 56 6 39 1 57 6 45 1 58 28 52 1 59 8 59 1 60 2 25 1 61 2 4 1 62 2 1 1 63 40 39 2 64 40 36 1 65 66 15 1 66 11 76 1 67 11 77 1 68 15 67 1 69 39 1 1 70 25 36 1 71 25 44 1 72 10 71 1 73 10 72 1 74 36 22 2 75 4 26 1 76 4 41 1 77 26 35 1 78 26 46 1 79 21 35 2 80 35 1 1 81 1 12 1 82 12 55 1 83 12 54 1 84 12 53 1