@MOLECULE yamogenin 72 77 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1395 -0.9928 -0.1207 O.3 1 UNL1111111111 -0.4634 2 O 5.0039 0.1528 -0.8286 O.3 1 UNL1111111111 -0.4359 3 O -8.0416 -0.4237 0.1727 O.3 1 UNL1111111111 -0.5669 4 C 0.5052 0.8436 -0.1990 C.3 1 UNL1111111111 0.0779 5 C -0.1906 -0.3904 -0.8516 C.3 1 UNL1111111111 -0.1406 6 C 1.8619 0.8358 -0.9577 C.3 1 UNL1111111111 -0.1977 7 C -1.5330 -0.6949 -0.1895 C.3 1 UNL1111111111 -0.1124 8 C 2.1809 -0.6853 -1.1253 C.3 1 UNL1111111111 0.1229 9 C -2.4503 0.5426 -0.3526 C.3 1 UNL1111111111 -0.1336 10 C 0.8959 -1.4763 -0.8215 C.3 1 UNL1111111111 -0.3197 11 C -0.3778 2.0630 -0.4829 C.3 1 UNL1111111111 -0.2932 12 C 3.0866 1.4072 -0.2250 C.3 1 UNL1111111111 -0.1551 13 C -1.7737 1.8434 0.1264 C.3 1 UNL1111111111 -0.2795 14 C -3.8150 0.3051 0.3677 C.3 1 UNL1111111111 0.0613 15 C 3.9491 0.1503 0.1025 C.3 1 UNL1111111111 0.4405 16 C 0.7106 0.6716 1.3104 C.3 1 UNL1111111111 -0.4620 17 C -2.1868 -1.9065 -0.8759 C.3 1 UNL1111111111 -0.2849 18 C -4.3649 -1.0576 0.0097 C.2 1 UNL1111111111 -0.0179 19 C -4.7894 1.4125 -0.1116 C.3 1 UNL1111111111 -0.2830 20 C 3.8477 2.4186 -1.0763 C.3 1 UNL1111111111 -0.4374 21 C 4.4637 0.0506 1.5392 C.3 1 UNL1111111111 -0.3342 22 C -3.6291 -2.0362 -0.5300 C.2 1 UNL1111111111 -0.1985 23 C -3.6630 0.3580 1.8982 C.3 1 UNL1111111111 -0.4529 24 C -5.8045 -1.3124 0.3445 C.3 1 UNL1111111111 -0.3491 25 C -6.2334 1.1726 0.3288 C.3 1 UNL1111111111 -0.3328 26 C 5.4000 -1.1530 1.6799 C.3 1 UNL1111111111 -0.2629 27 C -6.7000 -0.1886 -0.1965 C.3 1 UNL1111111111 0.1782 28 C 6.5024 -1.1301 0.6073 C.3 1 UNL1111111111 -0.1244 29 C 5.8369 -0.9906 -0.7716 C.3 1 UNL1111111111 -0.0360 30 C 7.4924 0.0133 0.8390 C.3 1 UNL1111111111 -0.4456 31 H -0.3944 -0.1442 -1.9258 H 1 UNL1111111111 0.1365 32 H 1.7353 1.3222 -1.9441 H 1 UNL1111111111 0.1473 33 H -1.3937 -0.9224 0.8904 H 1 UNL1111111111 0.1439 34 H 2.6329 -0.9291 -2.1016 H 1 UNL1111111111 0.1230 35 H -2.6631 0.6529 -1.4451 H 1 UNL1111111111 0.1389 36 H 0.9643 -1.9643 0.1670 H 1 UNL1111111111 0.1648 37 H 0.7159 -2.2763 -1.5518 H 1 UNL1111111111 0.1407 38 H -0.4617 2.2380 -1.5705 H 1 UNL1111111111 0.1363 39 H 0.0776 2.9776 -0.0638 H 1 UNL1111111111 0.1380 40 H 2.7878 1.9005 0.7261 H 1 UNL1111111111 0.1509 41 H -1.6866 1.8425 1.2291 H 1 UNL1111111111 0.1434 42 H -2.4166 2.7070 -0.1255 H 1 UNL1111111111 0.1310 43 H -0.2187 0.3976 1.8212 H 1 UNL1111111111 0.1488 44 H 1.4380 -0.1247 1.5199 H 1 UNL1111111111 0.1619 45 H 1.0710 1.5949 1.7744 H 1 UNL1111111111 0.1396 46 H -1.6374 -2.8285 -0.5950 H 1 UNL1111111111 0.1474 47 H -2.0841 -1.8241 -1.9795 H 1 UNL1111111111 0.1500 48 H -4.7495 1.4791 -1.2167 H 1 UNL1111111111 0.1423 49 H -4.4473 2.3943 0.2652 H 1 UNL1111111111 0.1407 50 H 3.2501 3.3175 -1.2576 H 1 UNL1111111111 0.1414 51 H 4.7822 2.7213 -0.5876 H 1 UNL1111111111 0.1505 52 H 4.1311 1.9960 -2.0502 H 1 UNL1111111111 0.1605 53 H 3.6131 -0.0414 2.2397 H 1 UNL1111111111 0.1519 54 H 4.9951 0.9854 1.7994 H 1 UNL1111111111 0.1536 55 H -4.0607 -3.0084 -0.7636 H 1 UNL1111111111 0.1447 56 H -4.5978 0.0909 2.4021 H 1 UNL1111111111 0.1452 57 H -2.8956 -0.3447 2.2420 H 1 UNL1111111111 0.1495 58 H -3.3853 1.3583 2.2444 H 1 UNL1111111111 0.1445 59 H -6.1554 -2.2826 -0.0623 H 1 UNL1111111111 0.1580 60 H -5.9221 -1.4021 1.4432 H 1 UNL1111111111 0.1520 61 H -6.3201 1.2170 1.4287 H 1 UNL1111111111 0.1425 62 H -6.8949 1.9714 -0.0567 H 1 UNL1111111111 0.1504 63 H 5.8471 -1.1724 2.6897 H 1 UNL1111111111 0.1353 64 H 4.8109 -2.0878 1.5832 H 1 UNL1111111111 0.1485 65 H -6.7590 -0.2093 -1.3081 H 1 UNL1111111111 0.1438 66 H 7.0558 -2.0989 0.6413 H 1 UNL1111111111 0.1321 67 H 6.5668 -0.7860 -1.5743 H 1 UNL1111111111 0.1333 68 H 5.2398 -1.8841 -1.0276 H 1 UNL1111111111 0.1297 69 H 7.0166 0.9858 0.6555 H 1 UNL1111111111 0.1558 70 H 7.8731 0.0155 1.8648 H 1 UNL1111111111 0.1396 71 H 8.3510 -0.0591 0.1634 H 1 UNL1111111111 0.1391 72 H -8.1550 -0.4216 1.1402 H 1 UNL1111111111 0.3115 @BOND 1 1 8 1 2 1 15 1 3 2 15 1 4 2 29 1 5 3 27 1 6 3 72 1 7 4 5 1 8 4 6 1 9 4 11 1 10 4 16 1 11 5 7 1 12 5 10 1 13 5 31 1 14 6 8 1 15 6 12 1 16 6 32 1 17 7 9 1 18 7 17 1 19 7 33 1 20 8 10 1 21 8 34 1 22 9 13 1 23 9 14 1 24 9 35 1 25 10 36 1 26 10 37 1 27 11 13 1 28 11 38 1 29 11 39 1 30 12 15 1 31 12 20 1 32 12 40 1 33 13 41 1 34 13 42 1 35 14 18 1 36 14 19 1 37 14 23 1 38 15 21 1 39 16 43 1 40 16 44 1 41 16 45 1 42 17 22 1 43 17 46 1 44 17 47 1 45 18 22 2 46 18 24 1 47 19 25 1 48 19 48 1 49 19 49 1 50 20 50 1 51 20 51 1 52 20 52 1 53 21 26 1 54 21 53 1 55 21 54 1 56 22 55 1 57 23 56 1 58 23 57 1 59 23 58 1 60 24 27 1 61 24 59 1 62 24 60 1 63 25 27 1 64 25 61 1 65 25 62 1 66 26 28 1 67 26 63 1 68 26 64 1 69 27 65 1 70 28 29 1 71 28 30 1 72 28 66 1 73 29 67 1 74 29 68 1 75 30 69 1 76 30 70 1 77 30 71 1