@MOLECULE (1beta,3beta,11alpha)-1,3,11-trihydroxy-7-oxolanosta-8,24-dien-29-oic acid 82 85 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 5.6490 0.3791 0.3412 C.3 1 UNL1 0.1627 2 C 4.8527 -0.9284 0.0247 C.3 1 UNL1 -0.0709 3 C 3.5497 1.7658 0.0951 C.3 1 UNL1 0.1635 4 C 2.6799 0.5100 -0.2290 C.3 1 UNL1 -0.0030 5 C 3.3877 -0.7033 0.4534 C.3 1 UNL1 -0.1088 6 C 0.5728 1.9605 0.1474 C.3 1 UNL1 0.1516 7 C -1.5709 0.5896 0.2531 C.3 1 UNL1 0.0664 8 C -0.8052 -0.2760 1.3188 C.3 1 UNL1 0.0595 9 C -3.0409 0.4622 0.7402 C.3 1 UNL1 -0.1384 10 C -4.1382 0.8002 -0.2882 C.3 1 UNL1 -0.0913 11 C -5.5303 0.5728 0.3401 C.3 1 UNL1 -0.2852 12 C -6.6289 0.5191 -0.7343 C.3 1 UNL1 -0.2646 13 C -4.0265 2.2557 -0.7588 C.3 1 UNL1 -0.4534 14 C -8.5021 -1.3221 -2.1845 C.3 1 UNL1 -0.4545 15 C -10.0130 -1.2902 -0.1620 C.3 1 UNL1 -0.4559 16 C 2.5316 0.3603 -1.7468 C.3 1 UNL1 -0.4454 17 C 5.5001 -2.0680 0.8235 C.3 1 UNL1 -0.4509 18 C -0.7616 0.3504 2.7289 C.3 1 UNL1 -0.4485 19 C -1.4254 -0.0005 -1.1601 C.3 1 UNL1 -0.4650 20 H 7.0465 0.1137 -1.0328 H 1 UNL1 0.3461 21 H 2.5038 3.4220 -0.1447 H 1 UNL1 0.3413 22 H 0.9993 2.5418 2.0086 H 1 UNL1 0.3271 23 O 5.7754 -0.7856 -2.2363 O.2 1 UNL1 -0.5537 24 O 0.7993 -2.5950 1.7867 O.2 1 UNL1 -0.4491 25 C 5.0131 1.5911 -0.3270 C.3 1 UNL1 -0.3842 26 C 2.5326 -1.9626 0.3012 C.3 1 UNL1 -0.3909 27 C -0.9661 1.9899 0.2685 C.3 1 UNL1 -0.3566 28 C -1.6860 -1.5388 1.3926 C.3 1 UNL1 -0.2796 29 C -3.1289 -1.0195 1.2129 C.3 1 UNL1 -0.2796 30 O 6.9860 0.2484 -0.0567 O.3 1 UNL1 -0.5624 31 O 3.1207 2.8701 -0.6737 O.3 1 UNL1 -0.5688 32 O 1.0964 2.8803 1.0966 O.3 1 UNL1 -0.5885 33 O 4.2595 -2.3408 -1.8063 O.3 1 UNL1 -0.5525 34 C -8.7478 -0.8167 -0.8004 C.2 1 UNL1 0.0442 35 C 5.0240 -1.2852 -1.4318 C.2 1 UNL1 0.6564 36 C 1.2524 -1.7441 1.0613 C.2 1 UNL1 0.4708 37 H 4.4034 -2.6120 -2.7490 H 1 UNL1 0.3553 38 C -7.9072 0.0052 -0.1580 C.2 1 UNL1 -0.2307 39 C 1.2685 0.6223 0.3256 C.2 1 UNL1 -0.0412 40 C 0.6158 -0.4220 0.8692 C.2 1 UNL1 -0.1667 41 H 3.4309 -0.4613 1.5540 H 1 UNL1 0.1515 42 H -3.1812 1.1341 1.6174 H 1 UNL1 0.1344 43 H 5.5833 2.5090 -0.0754 H 1 UNL1 0.1741 44 H 5.0864 1.5274 -1.4328 H 1 UNL1 0.1803 45 H 5.7378 0.5113 1.4456 H 1 UNL1 0.1474 46 H 3.4678 2.0104 1.1768 H 1 UNL1 0.1170 47 H 2.3072 -2.1876 -0.7630 H 1 UNL1 0.1915 48 H 3.0555 -2.8671 0.6719 H 1 UNL1 0.1826 49 H -1.2566 2.5317 1.1902 H 1 UNL1 0.1615 50 H -1.3818 2.6058 -0.5512 H 1 UNL1 0.1555 51 H 0.8734 2.4261 -0.8277 H 1 UNL1 0.1633 52 H -1.4196 -2.2621 0.6052 H 1 UNL1 0.1445 53 H -1.5532 -2.0829 2.3416 H 1 UNL1 0.1569 54 H -3.6918 -1.0895 2.1561 H 1 UNL1 0.1342 55 H -3.6693 -1.6382 0.4790 H 1 UNL1 0.1401 56 H -4.0315 0.1239 -1.1693 H 1 UNL1 0.1368 57 H -5.5448 -0.3737 0.9123 H 1 UNL1 0.1443 58 H -5.7510 1.3689 1.0729 H 1 UNL1 0.1385 59 H -3.1589 2.4033 -1.4100 H 1 UNL1 0.1409 60 H -4.9105 2.5573 -1.3322 H 1 UNL1 0.1451 61 H -3.9360 2.9455 0.0867 H 1 UNL1 0.1437 62 H -6.7984 1.5294 -1.1616 H 1 UNL1 0.1435 63 H -6.2877 -0.1060 -1.5836 H 1 UNL1 0.1419 64 H -8.1248 0.3589 0.8475 H 1 UNL1 0.1467 65 H -7.5687 -1.9021 -2.2365 H 1 UNL1 0.1567 66 H -9.3056 -1.9751 -2.5467 H 1 UNL1 0.1494 67 H -8.4133 -0.4932 -2.9013 H 1 UNL1 0.1549 68 H -10.1405 -0.9130 0.8609 H 1 UNL1 0.1505 69 H -10.8920 -0.9667 -0.7373 H 1 UNL1 0.1549 70 H -10.0416 -2.3877 -0.1070 H 1 UNL1 0.1550 71 H 3.4985 0.3863 -2.2626 H 1 UNL1 0.1605 72 H 2.0216 -0.5679 -2.0230 H 1 UNL1 0.1481 73 H 1.9627 1.2012 -2.1709 H 1 UNL1 0.1652 74 H 5.1407 -3.0562 0.5096 H 1 UNL1 0.1615 75 H 6.5951 -2.0617 0.7005 H 1 UNL1 0.1738 76 H 5.3023 -1.9714 1.8978 H 1 UNL1 0.1598 77 H -0.2485 1.3131 2.7484 H 1 UNL1 0.1293 78 H -1.7693 0.5005 3.1318 H 1 UNL1 0.1536 79 H -0.2347 -0.3233 3.4183 H 1 UNL1 0.1566 80 H -0.3782 -0.0868 -1.4666 H 1 UNL1 0.1477 81 H -1.8644 -1.0024 -1.2242 H 1 UNL1 0.1539 82 H -1.9286 0.6268 -1.9036 H 1 UNL1 0.1478 @BOND 1 67 14 1 2 37 33 1 3 66 14 1 4 71 16 1 5 65 14 1 6 23 35 2 7 14 34 1 8 73 16 1 9 72 16 1 10 82 19 1 11 33 35 1 12 16 4 1 13 63 12 1 14 80 19 1 15 44 25 1 16 35 2 1 17 59 13 1 18 60 13 1 19 81 19 1 20 56 10 1 21 62 12 1 22 19 7 1 23 20 30 1 24 51 6 1 25 34 15 1 26 34 38 2 27 47 26 1 28 13 10 1 29 13 61 1 30 69 15 1 31 12 38 1 32 12 11 1 33 31 21 1 34 31 3 1 35 50 27 1 36 25 43 1 37 25 3 1 38 25 1 1 39 10 11 1 40 10 9 1 41 4 3 1 42 4 39 1 43 4 5 1 44 15 70 1 45 15 68 1 46 38 64 1 47 30 1 1 48 2 1 1 49 2 5 1 50 2 17 1 51 3 46 1 52 6 27 1 53 6 39 1 54 6 32 1 55 7 27 1 56 7 9 1 57 7 8 1 58 27 49 1 59 26 5 1 60 26 48 1 61 26 36 1 62 39 40 2 63 11 57 1 64 11 58 1 65 1 45 1 66 5 41 1 67 55 29 1 68 74 17 1 69 52 28 1 70 75 17 1 71 9 29 1 72 9 42 1 73 17 76 1 74 40 36 1 75 40 8 1 76 36 24 2 77 32 22 1 78 29 28 1 79 29 54 1 80 8 28 1 81 8 18 1 82 28 53 1 83 18 77 1 84 18 78 1 85 18 79 1