@MOLECULE (3beta)-3-hydroxy-24-methylenelanost-8-en-21-oic acid 84 87 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -7.2545 2.1047 -0.1408 O.3 1 UNL1 -0.5658 2 O 3.8118 -2.8024 1.3655 O.3 1 UNL1 -0.5822 3 O 3.6087 -0.7147 2.0804 O.2 1 UNL1 -0.5165 4 C 0.7956 -0.7263 -0.3747 C.3 1 UNL1 0.0704 5 C -0.3759 -1.6183 -0.9268 C.3 1 UNL1 0.0488 6 C 2.0344 -1.5071 -0.8965 C.3 1 UNL1 -0.1234 7 C -3.1671 0.7961 0.2619 C.3 1 UNL1 0.0708 8 C -1.6702 -1.1100 -0.3595 C.2 1 UNL1 -0.0493 9 C -4.2969 -0.2335 -0.0374 C.3 1 UNL1 -0.1392 10 C -1.8690 0.2173 -0.2842 C.2 1 UNL1 -0.0696 11 C 0.0997 -3.0364 -0.5487 C.3 1 UNL1 -0.2881 12 C 0.6129 0.6864 -0.9298 C.3 1 UNL1 -0.2929 13 C 1.6338 -2.9986 -0.7317 C.3 1 UNL1 -0.2843 14 C -0.8142 1.2222 -0.6630 C.3 1 UNL1 -0.2641 15 C -5.7457 0.2252 0.2696 C.3 1 UNL1 0.0373 16 C -2.6753 -2.1475 0.0207 C.3 1 UNL1 -0.2775 17 C -3.9520 -1.5657 0.6402 C.3 1 UNL1 -0.2736 18 C -3.5235 2.1247 -0.4444 C.3 1 UNL1 -0.2871 19 C 0.7785 -0.6662 1.1565 C.3 1 UNL1 -0.4728 20 C -0.5354 -1.5619 -2.4629 C.3 1 UNL1 -0.4542 21 C 3.4296 -1.2018 -0.3229 C.3 1 UNL1 -0.1939 22 C -5.9696 1.5958 -0.4258 C.3 1 UNL1 0.1389 23 C -4.9089 2.6330 -0.0464 C.3 1 UNL1 -0.3290 24 C -2.9162 1.0552 1.7572 C.3 1 UNL1 -0.4524 25 C -6.7355 -0.7665 -0.3773 C.3 1 UNL1 -0.4645 26 C -6.0726 0.3071 1.7634 C.3 1 UNL1 -0.4602 27 C 3.8341 0.2570 -0.5934 C.3 1 UNL1 -0.2653 28 C 3.5841 -1.4740 1.1480 C.2 1 UNL1 0.6529 29 C 5.3578 0.4301 -0.5443 C.3 1 UNL1 -0.2946 30 C 5.7786 1.8683 -0.6178 C.2 1 UNL1 0.0595 31 C 7.0140 2.2486 0.1641 C.3 1 UNL1 -0.0930 32 C 5.1297 2.7814 -1.3456 C.2 1 UNL1 -0.3989 33 C 6.7435 2.1424 1.6700 C.3 1 UNL1 -0.4450 34 C 8.2052 1.3715 -0.2430 C.3 1 UNL1 -0.4489 35 H -7.3748 2.2572 0.8148 H 1 UNL1 0.3123 36 H 3.9348 -3.0326 2.3165 H 1 UNL1 0.3522 37 H 2.1147 -1.2924 -1.9949 H 1 UNL1 0.1417 38 H -4.2606 -0.4025 -1.1489 H 1 UNL1 0.1439 39 H -0.3683 -3.8125 -1.1696 H 1 UNL1 0.1354 40 H -0.1594 -3.2741 0.4963 H 1 UNL1 0.1410 41 H 0.8229 0.7025 -2.0144 H 1 UNL1 0.1346 42 H 1.3475 1.3770 -0.4748 H 1 UNL1 0.1425 43 H 2.1343 -3.4676 0.1310 H 1 UNL1 0.1575 44 H 1.9439 -3.5809 -1.6122 H 1 UNL1 0.1324 45 H -0.7481 1.9810 0.1468 H 1 UNL1 0.1470 46 H -1.1514 1.7682 -1.5692 H 1 UNL1 0.1417 47 H -2.2222 -2.8684 0.7337 H 1 UNL1 0.1470 48 H -2.9348 -2.7424 -0.8814 H 1 UNL1 0.1464 49 H -4.7812 -2.2880 0.5313 H 1 UNL1 0.1381 50 H -3.8186 -1.4226 1.7282 H 1 UNL1 0.1420 51 H -3.4783 1.9819 -1.5413 H 1 UNL1 0.1407 52 H -2.7712 2.8986 -0.2036 H 1 UNL1 0.1411 53 H 1.0269 -1.6295 1.6110 H 1 UNL1 0.1456 54 H -0.2092 -0.3788 1.5390 H 1 UNL1 0.1600 55 H 1.4863 0.0815 1.5359 H 1 UNL1 0.1631 56 H -0.7951 -0.5543 -2.8042 H 1 UNL1 0.1507 57 H -1.3452 -2.2269 -2.7830 H 1 UNL1 0.1425 58 H 0.3734 -1.8739 -2.9833 H 1 UNL1 0.1424 59 H 4.1455 -1.8848 -0.8646 H 1 UNL1 0.1750 60 H -6.0217 1.4679 -1.5328 H 1 UNL1 0.1400 61 H -5.1312 3.5893 -0.5582 H 1 UNL1 0.1492 62 H -4.9503 2.8602 1.0332 H 1 UNL1 0.1429 63 H -2.6290 0.1341 2.2775 H 1 UNL1 0.1509 64 H -3.8003 1.4596 2.2573 H 1 UNL1 0.1451 65 H -2.1005 1.7731 1.9005 H 1 UNL1 0.1449 66 H -6.4754 -0.9836 -1.4176 H 1 UNL1 0.1429 67 H -7.7517 -0.3485 -0.3771 H 1 UNL1 0.1602 68 H -6.7711 -1.7167 0.1626 H 1 UNL1 0.1424 69 H -5.5401 1.1255 2.2593 H 1 UNL1 0.1451 70 H -5.7987 -0.6190 2.2817 H 1 UNL1 0.1509 71 H -7.1467 0.4556 1.9275 H 1 UNL1 0.1434 72 H 3.3594 0.9288 0.1536 H 1 UNL1 0.1690 73 H 3.4493 0.5774 -1.5803 H 1 UNL1 0.1486 74 H 5.8343 -0.1265 -1.3783 H 1 UNL1 0.1496 75 H 5.7474 -0.0351 0.3869 H 1 UNL1 0.1561 76 H 7.2782 3.3140 -0.0640 H 1 UNL1 0.1381 77 H 4.2500 2.5775 -1.9304 H 1 UNL1 0.1476 78 H 5.4306 3.8132 -1.4141 H 1 UNL1 0.1443 79 H 6.5662 1.1078 1.9855 H 1 UNL1 0.1512 80 H 5.8554 2.7202 1.9530 H 1 UNL1 0.1514 81 H 7.5900 2.5226 2.2506 H 1 UNL1 0.1425 82 H 8.0614 0.3260 0.0482 H 1 UNL1 0.1456 83 H 9.1288 1.7188 0.2330 H 1 UNL1 0.1450 84 H 8.3617 1.3969 -1.3271 H 1 UNL1 0.1438 @BOND 1 58 20 1 2 56 20 1 3 57 20 1 4 20 5 1 5 41 12 1 6 37 6 1 7 77 32 1 8 44 13 1 9 73 27 1 10 46 14 1 11 51 18 1 12 60 22 1 13 66 25 1 14 78 32 1 15 74 29 1 16 32 30 2 17 84 34 1 18 39 11 1 19 38 9 1 20 12 14 1 21 12 42 1 22 12 4 1 23 5 11 1 24 5 4 1 25 5 8 1 26 6 13 1 27 6 4 1 28 6 21 1 29 48 16 1 30 59 21 1 31 13 11 1 32 13 43 1 33 14 10 1 34 14 45 1 35 30 29 1 36 30 31 1 37 27 29 1 38 27 21 1 39 27 72 1 40 61 23 1 41 11 40 1 42 29 75 1 43 18 52 1 44 18 23 1 45 18 7 1 46 22 1 1 47 22 23 1 48 22 15 1 49 25 67 1 50 25 68 1 51 25 15 1 52 4 19 1 53 8 10 2 54 8 16 1 55 21 28 1 56 10 7 1 57 34 82 1 58 34 31 1 59 34 83 1 60 1 35 1 61 76 31 1 62 23 62 1 63 9 7 1 64 9 15 1 65 9 17 1 66 16 17 1 67 16 47 1 68 31 33 1 69 7 24 1 70 15 26 1 71 49 17 1 72 17 50 1 73 28 2 1 74 28 3 2 75 19 55 1 76 19 54 1 77 19 53 1 78 2 36 1 79 33 80 1 80 33 79 1 81 33 81 1 82 24 65 1 83 24 64 1 84 24 63 1 85 26 71 1 86 26 69 1 87 26 70 1