@MOLECULE 3,25-dihydroxycholest-8(14)-en-15-one 74 77 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.0109 0.0466 0.8176 O.3 1 UNL1111111111 -0.5666 2 O 0.2321 2.7265 -1.5077 O.2 1 UNL1111111111 -0.4803 3 O 8.2266 0.8177 0.8873 O.3 1 UNL1111111111 -0.5841 4 C -3.7889 -0.3548 0.2596 C.3 1 UNL1111111111 0.0772 5 C -2.2996 -0.3050 0.7307 C.3 1 UNL1111111111 -0.1623 6 C 0.3037 -0.7591 -0.6908 C.3 1 UNL1111111111 0.0932 7 C -4.4026 1.0435 0.5507 C.3 1 UNL1111111111 -0.1178 8 C -1.5619 0.7928 0.0045 C.2 1 UNL1111111111 0.1292 9 C -1.6254 -1.6858 0.6262 C.3 1 UNL1111111111 -0.2752 10 C -0.3883 0.5858 -0.6077 C.2 1 UNL1111111111 -0.2764 11 C 1.8272 -0.3845 -0.6780 C.3 1 UNL1111111111 -0.1309 12 C -0.0989 -1.5855 0.5396 C.3 1 UNL1111111111 -0.2915 13 C -4.5547 -1.4036 1.1000 C.3 1 UNL1111111111 -0.2923 14 C -3.6693 2.1291 -0.2464 C.3 1 UNL1111111111 -0.2679 15 C -2.1828 2.1500 0.1237 C.3 1 UNL1111111111 -0.3211 16 C -5.9055 1.0832 0.2475 C.3 1 UNL1111111111 -0.3467 17 C -3.8643 -0.7154 -1.2289 C.3 1 UNL1111111111 -0.4598 18 C 1.8800 0.9874 -1.3865 C.3 1 UNL1111111111 -0.3965 19 C -6.0598 -1.3774 0.8199 C.3 1 UNL1111111111 -0.3283 20 C -6.6261 0.0230 1.0901 C.3 1 UNL1111111111 0.1689 21 C 2.7825 -1.4012 -1.3258 C.3 1 UNL1111111111 -0.0863 22 C 0.5040 1.5928 -1.2040 C.2 1 UNL1111111111 0.5000 23 C -0.1059 -1.4515 -1.9955 C.3 1 UNL1111111111 -0.4553 24 C 4.2238 -0.8496 -1.4078 C.3 1 UNL1111111111 -0.2844 25 C 2.7812 -2.7345 -0.5677 C.3 1 UNL1111111111 -0.4527 26 C 4.8158 -0.4830 -0.0416 C.3 1 UNL1111111111 -0.2567 27 C 6.2488 0.0310 -0.1990 C.3 1 UNL1111111111 -0.3484 28 C 6.8683 0.4749 1.1421 C.3 1 UNL1111111111 0.3546 29 C 6.9796 -0.6673 2.1535 C.3 1 UNL1111111111 -0.4748 30 C 6.1558 1.6953 1.7354 C.3 1 UNL1111111111 -0.5123 31 H -2.2948 -0.0167 1.8170 H 1 UNL1111111111 0.1500 32 H -4.2663 1.2553 1.6411 H 1 UNL1111111111 0.1362 33 H -2.0039 -2.2363 -0.2561 H 1 UNL1111111111 0.1475 34 H -1.9063 -2.2993 1.5030 H 1 UNL1111111111 0.1337 35 H 2.1295 -0.2495 0.3872 H 1 UNL1111111111 0.1409 36 H 0.3017 -1.1170 1.4581 H 1 UNL1111111111 0.1416 37 H 0.3429 -2.5968 0.4945 H 1 UNL1111111111 0.1415 38 H -4.3726 -1.2253 2.1765 H 1 UNL1111111111 0.1385 39 H -4.1623 -2.4163 0.8919 H 1 UNL1111111111 0.1409 40 H -4.1176 3.1210 -0.0479 H 1 UNL1111111111 0.1423 41 H -3.7865 1.9608 -1.3337 H 1 UNL1111111111 0.1481 42 H -2.0492 2.5226 1.1611 H 1 UNL1111111111 0.1553 43 H -1.6613 2.8976 -0.5182 H 1 UNL1111111111 0.1899 44 H -6.3202 2.0834 0.4754 H 1 UNL1111111111 0.1526 45 H -6.0975 0.9220 -0.8276 H 1 UNL1111111111 0.1457 46 H -3.6360 -1.7720 -1.4028 H 1 UNL1111111111 0.1422 47 H -4.8614 -0.5301 -1.6408 H 1 UNL1111111111 0.1472 48 H -3.1512 -0.1247 -1.8195 H 1 UNL1111111111 0.1579 49 H 2.1043 0.8907 -2.4641 H 1 UNL1111111111 0.1718 50 H 2.6637 1.6431 -0.9724 H 1 UNL1111111111 0.1704 51 H -6.2646 -1.6798 -0.2229 H 1 UNL1111111111 0.1439 52 H -6.5832 -2.1183 1.4532 H 1 UNL1111111111 0.1488 53 H -6.6036 0.2734 2.1750 H 1 UNL1111111111 0.1390 54 H 2.4448 -1.5942 -2.3747 H 1 UNL1111111111 0.1350 55 H 0.2737 -0.9091 -2.8690 H 1 UNL1111111111 0.1490 56 H 0.2655 -2.4791 -2.0447 H 1 UNL1111111111 0.1454 57 H -1.1978 -1.4878 -2.0955 H 1 UNL1111111111 0.1516 58 H 4.8675 -1.6043 -1.8996 H 1 UNL1111111111 0.1363 59 H 4.2464 0.0338 -2.0733 H 1 UNL1111111111 0.1373 60 H 2.9167 -2.5896 0.5092 H 1 UNL1111111111 0.1445 61 H 3.5891 -3.3883 -0.9146 H 1 UNL1111111111 0.1437 62 H 1.8417 -3.2781 -0.7150 H 1 UNL1111111111 0.1415 63 H -8.1966 -0.1528 -0.1180 H 1 UNL1111111111 0.3121 64 H 4.8000 -1.3656 0.6251 H 1 UNL1111111111 0.1392 65 H 4.1898 0.2848 0.4510 H 1 UNL1111111111 0.1396 66 H 6.8914 -0.7555 -0.6414 H 1 UNL1111111111 0.1542 67 H 6.2758 0.8721 -0.9156 H 1 UNL1111111111 0.1412 68 H 7.5885 -0.3594 3.0139 H 1 UNL1111111111 0.1623 69 H 6.0001 -0.9822 2.5207 H 1 UNL1111111111 0.1471 70 H 7.4807 -1.5357 1.7085 H 1 UNL1111111111 0.1587 71 H 5.1735 1.4310 2.1392 H 1 UNL1111111111 0.1563 72 H 6.7466 2.1198 2.5571 H 1 UNL1111111111 0.1615 73 H 6.0083 2.4840 0.9918 H 1 UNL1111111111 0.1494 74 H 8.2958 1.6045 0.3208 H 1 UNL1111111111 0.3132 @BOND 1 1 20 1 2 1 63 1 3 2 22 2 4 3 28 1 5 3 74 1 6 4 5 1 7 4 7 1 8 4 13 1 9 4 17 1 10 5 8 1 11 5 9 1 12 5 31 1 13 6 10 1 14 6 11 1 15 6 12 1 16 6 23 1 17 7 14 1 18 7 16 1 19 7 32 1 20 8 10 2 21 8 15 1 22 9 12 1 23 9 33 1 24 9 34 1 25 10 22 1 26 11 18 1 27 11 21 1 28 11 35 1 29 12 36 1 30 12 37 1 31 13 19 1 32 13 38 1 33 13 39 1 34 14 15 1 35 14 40 1 36 14 41 1 37 15 42 1 38 15 43 1 39 16 20 1 40 16 44 1 41 16 45 1 42 17 46 1 43 17 47 1 44 17 48 1 45 18 22 1 46 18 49 1 47 18 50 1 48 19 20 1 49 19 51 1 50 19 52 1 51 20 53 1 52 21 24 1 53 21 25 1 54 21 54 1 55 23 55 1 56 23 56 1 57 23 57 1 58 24 26 1 59 24 58 1 60 24 59 1 61 25 60 1 62 25 61 1 63 25 62 1 64 26 27 1 65 26 64 1 66 26 65 1 67 27 28 1 68 27 66 1 69 27 67 1 70 28 29 1 71 28 30 1 72 29 68 1 73 29 69 1 74 29 70 1 75 30 71 1 76 30 72 1 77 30 73 1