@MOLECULE (3beta,5beta,6beta,8alpha,9beta,10alpha,12alpha,17alpha)-20,25-epoxydammarane-3,6,12-triol 86 90 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.8374 -1.0549 0.7339 C.3 1 UNL1 0.0687 2 C -0.6917 -1.2385 0.3650 C.3 1 UNL1 0.0809 3 C 1.2620 0.3965 0.3372 C.3 1 UNL1 -0.1536 4 C 2.7515 0.7619 0.6299 C.3 1 UNL1 0.0768 5 C -1.1528 -0.1214 -0.6239 C.3 1 UNL1 -0.1563 6 C 3.6037 -0.2359 -0.2209 C.3 1 UNL1 -0.1813 7 C -2.3877 -0.6649 -1.3993 C.3 1 UNL1 -0.1378 8 C -1.1008 1.2503 0.0577 C.3 1 UNL1 0.1455 9 C 3.2507 -1.6823 0.1719 C.3 1 UNL1 0.1572 10 C -3.8244 -0.0836 -1.2429 C.3 1 UNL1 0.3132 11 C 5.3228 1.5452 -0.7077 C.3 1 UNL1 0.1309 12 C 1.0397 -1.3977 2.2179 C.3 1 UNL1 -0.4576 13 C -1.5856 -1.2291 1.6121 C.3 1 UNL1 -0.4674 14 C 3.0565 0.7820 2.1290 C.3 1 UNL1 -0.4587 15 C 5.8445 -0.1497 1.0786 C.3 1 UNL1 -0.4692 16 C 5.8196 -0.8024 -1.3182 C.3 1 UNL1 -0.4431 17 C -4.7622 -0.8831 -2.1851 C.3 1 UNL1 -0.5130 18 C -4.9510 0.1006 2.1985 C.3 1 UNL1 -0.4861 19 C -6.5790 -0.4224 0.3505 C.3 1 UNL1 -0.5047 20 H -2.1258 2.2307 1.4308 H 1 UNL1 0.2894 21 H 3.7156 -3.4594 -0.5856 H 1 UNL1 0.3045 22 H 4.7209 2.4710 -2.3628 H 1 UNL1 0.3054 23 C 1.7584 -1.9922 -0.0712 C.3 1 UNL1 -0.3698 24 C 0.2227 1.3942 0.8621 C.3 1 UNL1 -0.3456 25 C -1.0344 -2.5159 -0.4391 C.3 1 UNL1 -0.2986 26 C -2.3873 -2.1885 -1.0938 C.3 1 UNL1 -0.2710 27 C 3.0128 2.1839 0.0610 C.3 1 UNL1 -0.2822 28 C 4.4962 2.5554 0.0910 C.3 1 UNL1 -0.3387 29 C -3.8938 1.4060 -1.6211 C.3 1 UNL1 -0.3381 30 C -5.2024 2.0325 -1.1342 C.3 1 UNL1 -0.2500 31 C -5.3341 1.8015 0.3709 C.3 1 UNL1 -0.3316 32 O -2.1944 1.3865 0.9441 O.3 1 UNL1 -0.5266 33 O 3.9963 -2.5324 -0.6911 O.3 1 UNL1 -0.5672 34 O 4.9342 1.5666 -2.0757 O.3 1 UNL1 -0.5640 35 O -4.1788 -0.3540 0.0878 O.3 1 UNL1 -0.4372 36 C 5.1213 0.0692 -0.2557 C.3 1 UNL1 0.0874 37 C -5.2708 0.3021 0.7042 C.3 1 UNL1 0.3382 38 H 1.2084 0.4379 -0.7910 H 1 UNL1 0.1427 39 H -0.3648 -0.0630 -1.4346 H 1 UNL1 0.1385 40 H 3.2730 -0.1050 -1.2919 H 1 UNL1 0.1709 41 H -2.1507 -0.5222 -2.4851 H 1 UNL1 0.1270 42 H 1.5529 -3.0446 0.1940 H 1 UNL1 0.1428 43 H 1.5557 -1.9001 -1.1562 H 1 UNL1 0.1566 44 H 0.0220 1.2067 1.9337 H 1 UNL1 0.1574 45 H 0.5853 2.4318 0.8006 H 1 UNL1 0.1350 46 H -0.2887 -2.7341 -1.2190 H 1 UNL1 0.1344 47 H -1.0914 -3.4038 0.2048 H 1 UNL1 0.1350 48 H -1.1847 2.0635 -0.7002 H 1 UNL1 0.1006 49 H 3.5664 -1.9160 1.2099 H 1 UNL1 0.1118 50 H -3.2106 -2.4395 -0.3991 H 1 UNL1 0.1566 51 H -2.5531 -2.7798 -2.0047 H 1 UNL1 0.1266 52 H 2.6431 2.2380 -0.9813 H 1 UNL1 0.1432 53 H 2.4361 2.9295 0.6384 H 1 UNL1 0.1334 54 H 0.5538 -2.3485 2.4687 H 1 UNL1 0.1469 55 H 2.0941 -1.5191 2.4822 H 1 UNL1 0.1411 56 H 0.6282 -0.6271 2.8769 H 1 UNL1 0.1469 57 H -1.3823 -0.3783 2.2683 H 1 UNL1 0.1497 58 H -2.6431 -1.1120 1.3196 H 1 UNL1 0.1884 59 H -1.5098 -2.1510 2.1902 H 1 UNL1 0.1294 60 H 3.4129 -0.1876 2.4913 H 1 UNL1 0.1479 61 H 3.8297 1.5137 2.3881 H 1 UNL1 0.1408 62 H 2.1676 1.0527 2.7099 H 1 UNL1 0.1476 63 H 6.4035 1.8123 -0.6858 H 1 UNL1 0.1124 64 H 4.8688 2.6038 1.1315 H 1 UNL1 0.1484 65 H 4.6393 3.5732 -0.3168 H 1 UNL1 0.1329 66 H 5.6276 -1.1478 1.4762 H 1 UNL1 0.1519 67 H 6.9314 -0.0853 0.9509 H 1 UNL1 0.1445 68 H 5.5613 0.5827 1.8372 H 1 UNL1 0.1417 69 H 5.2085 -0.8858 -2.2264 H 1 UNL1 0.1628 70 H 6.7839 -0.3818 -1.6156 H 1 UNL1 0.1338 71 H 5.9951 -1.8213 -0.9538 H 1 UNL1 0.1588 72 H -3.0480 1.9523 -1.1669 H 1 UNL1 0.1584 73 H -3.7859 1.5225 -2.7129 H 1 UNL1 0.1362 74 H -5.7212 -0.3765 -2.3177 H 1 UNL1 0.1480 75 H -4.3189 -1.0203 -3.1732 H 1 UNL1 0.1439 76 H -4.9753 -1.8708 -1.7631 H 1 UNL1 0.1571 77 H -5.2129 3.1150 -1.3579 H 1 UNL1 0.1281 78 H -6.0687 1.6060 -1.6722 H 1 UNL1 0.1331 79 H -4.5072 2.3220 0.8940 H 1 UNL1 0.1527 80 H -6.2720 2.2354 0.7559 H 1 UNL1 0.1373 81 H -3.9394 0.4719 2.4181 H 1 UNL1 0.1699 82 H -5.6649 0.6248 2.8348 H 1 UNL1 0.1440 83 H -4.9626 -0.9634 2.4574 H 1 UNL1 0.1540 84 H -6.4122 -1.5054 0.3156 H 1 UNL1 0.1577 85 H -7.3544 -0.2239 1.0953 H 1 UNL1 0.1465 86 H -6.9663 -0.1168 -0.6243 H 1 UNL1 0.1461 @BOND 1 75 17 1 2 73 29 1 3 41 7 1 4 22 34 1 5 74 17 1 6 69 16 1 7 17 76 1 8 17 10 1 9 34 11 1 10 51 26 1 11 78 30 1 12 29 10 1 13 29 72 1 14 29 30 1 15 70 16 1 16 39 5 1 17 7 10 1 18 7 26 1 19 7 5 1 20 77 30 1 21 16 71 1 22 16 36 1 23 40 6 1 24 10 35 1 25 46 25 1 26 43 23 1 27 30 31 1 28 26 25 1 29 26 50 1 30 52 27 1 31 38 3 1 32 11 63 1 33 11 36 1 34 11 28 1 35 48 8 1 36 33 21 1 37 33 9 1 38 86 19 1 39 5 8 1 40 5 2 1 41 25 47 1 42 25 2 1 43 65 28 1 44 36 6 1 45 36 15 1 46 6 9 1 47 6 4 1 48 23 9 1 49 23 42 1 50 23 1 1 51 8 24 1 52 8 32 1 53 27 28 1 54 27 4 1 55 27 53 1 56 35 37 1 57 28 64 1 58 9 49 1 59 84 19 1 60 3 4 1 61 3 1 1 62 3 24 1 63 19 37 1 64 19 85 1 65 2 1 1 66 2 13 1 67 31 37 1 68 31 80 1 69 31 79 1 70 4 14 1 71 37 18 1 72 1 12 1 73 45 24 1 74 24 44 1 75 32 20 1 76 67 15 1 77 15 66 1 78 15 68 1 79 58 13 1 80 13 59 1 81 13 57 1 82 14 61 1 83 14 60 1 84 14 62 1 85 18 81 1 86 18 83 1 87 18 82 1 88 12 54 1 89 12 55 1 90 12 56 1