@MOLECULE 5-cholestene-3beta,12alpha-diol 75 78 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6723 -1.3040 1.2449 O.3 1 UNL1111111111 -0.5616 2 O 7.5677 -1.4344 -0.0781 O.3 1 UNL1111111111 -0.5661 3 C -0.7434 0.9729 0.3617 C.3 1 UNL1111111111 0.0063 4 C -0.0486 0.5447 -0.9625 C.3 1 UNL1111111111 -0.1397 5 C 1.4662 0.7322 -0.9014 C.3 1 UNL1111111111 -0.1245 6 C 2.0241 -0.1590 0.2339 C.3 1 UNL1111111111 -0.1282 7 C -2.2378 0.8165 -0.0377 C.3 1 UNL1111111111 -0.1298 8 C -0.2430 0.0211 1.4643 C.3 1 UNL1111111111 0.1382 9 C 3.5658 0.0406 0.3791 C.3 1 UNL1111111111 0.0658 10 C -0.8267 1.3085 -2.0422 C.3 1 UNL1111111111 -0.2784 11 C 1.2942 0.0662 1.5703 C.3 1 UNL1111111111 -0.3496 12 C -2.2771 1.3317 -1.5072 C.3 1 UNL1111111111 -0.2796 13 C 2.0949 0.3037 -2.2380 C.3 1 UNL1111111111 -0.2838 14 C -3.2722 1.5363 0.8441 C.3 1 UNL1111111111 -0.0916 15 C -0.4287 2.4155 0.7687 C.3 1 UNL1111111111 -0.4565 16 C 4.2302 -0.0233 -0.9779 C.2 1 UNL1111111111 -0.0166 17 C 4.0967 -1.0989 1.2866 C.3 1 UNL1111111111 -0.2820 18 C 3.5673 0.1090 -2.1326 C.2 1 UNL1111111111 -0.1982 19 C 3.9008 1.4100 0.9956 C.3 1 UNL1111111111 -0.4529 20 C 5.7208 -0.1803 -0.9916 C.3 1 UNL1111111111 -0.3501 21 C 5.6230 -1.1634 1.3311 C.3 1 UNL1111111111 -0.3334 22 C -4.6986 1.3771 0.2695 C.3 1 UNL1111111111 -0.2894 23 C 6.1597 -1.3453 -0.0923 C.3 1 UNL1111111111 0.1782 24 C -3.2346 1.0192 2.2879 C.3 1 UNL1111111111 -0.4528 25 C -5.1441 -0.0851 0.1483 C.3 1 UNL1111111111 -0.2609 26 C -6.5895 -0.1699 -0.3556 C.3 1 UNL1111111111 -0.2885 27 C -7.0778 -1.6163 -0.5716 C.3 1 UNL1111111111 -0.0600 28 C -7.0310 -2.4248 0.7301 C.3 1 UNL1111111111 -0.4535 29 C -6.2677 -2.3233 -1.6651 C.3 1 UNL1111111111 -0.4522 30 H -0.2494 -0.5472 -1.1261 H 1 UNL1111111111 0.1308 31 H 1.7200 1.7974 -0.7056 H 1 UNL1111111111 0.1452 32 H 1.8597 -1.2236 -0.0701 H 1 UNL1111111111 0.1364 33 H -2.4744 -0.2754 -0.0238 H 1 UNL1111111111 0.1516 34 H -0.7129 0.2440 2.4491 H 1 UNL1111111111 0.1420 35 H -0.7600 0.8189 -3.0241 H 1 UNL1111111111 0.1329 36 H -0.4331 2.3284 -2.1745 H 1 UNL1111111111 0.1370 37 H 1.6100 -0.7095 2.2962 H 1 UNL1111111111 0.1536 38 H 1.5872 1.0358 2.0126 H 1 UNL1111111111 0.1514 39 H -2.6882 2.3512 -1.5579 H 1 UNL1111111111 0.1345 40 H -2.9382 0.6978 -2.1168 H 1 UNL1111111111 0.1347 41 H 1.8611 1.0622 -3.0132 H 1 UNL1111111111 0.1466 42 H 1.6290 -0.6390 -2.5980 H 1 UNL1111111111 0.1498 43 H -3.0404 2.6296 0.8543 H 1 UNL1111111111 0.1293 44 H -0.8804 2.6652 1.7350 H 1 UNL1111111111 0.1452 45 H 0.6482 2.5963 0.8528 H 1 UNL1111111111 0.1463 46 H -0.8163 3.1270 0.0300 H 1 UNL1111111111 0.1522 47 H 3.6987 -2.0686 0.9274 H 1 UNL1111111111 0.1439 48 H 3.7022 -0.9702 2.3120 H 1 UNL1111111111 0.1424 49 H 4.0834 0.0703 -3.0909 H 1 UNL1111111111 0.1456 50 H 3.5616 1.4830 2.0334 H 1 UNL1111111111 0.1452 51 H 4.9804 1.5937 0.9974 H 1 UNL1111111111 0.1451 52 H 3.4351 2.2230 0.4275 H 1 UNL1111111111 0.1486 53 H 6.1063 -0.3514 -2.0174 H 1 UNL1111111111 0.1586 54 H 6.1993 0.7613 -0.6595 H 1 UNL1111111111 0.1519 55 H 6.0417 -0.2520 1.7931 H 1 UNL1111111111 0.1420 56 H 5.9580 -2.0036 1.9688 H 1 UNL1111111111 0.1517 57 H -5.4077 1.9288 0.9156 H 1 UNL1111111111 0.1341 58 H -4.7575 1.8665 -0.7202 H 1 UNL1111111111 0.1324 59 H -0.3092 -1.6628 0.4113 H 1 UNL1111111111 0.3127 60 H 5.8699 -2.3296 -0.5250 H 1 UNL1111111111 0.1447 61 H -3.1600 -0.0757 2.3188 H 1 UNL1111111111 0.1576 62 H -4.1377 1.3031 2.8381 H 1 UNL1111111111 0.1421 63 H -2.3786 1.4232 2.8370 H 1 UNL1111111111 0.1364 64 H -4.4720 -0.6316 -0.5396 H 1 UNL1111111111 0.1396 65 H -5.0518 -0.5918 1.1271 H 1 UNL1111111111 0.1429 66 H 7.9756 -0.6359 0.3027 H 1 UNL1111111111 0.3114 67 H -6.6856 0.3893 -1.3053 H 1 UNL1111111111 0.1328 68 H -7.2622 0.3360 0.3624 H 1 UNL1111111111 0.1322 69 H -8.1436 -1.5610 -0.9092 H 1 UNL1111111111 0.1219 70 H -6.0005 -2.5946 1.0621 H 1 UNL1111111111 0.1491 71 H -7.4988 -3.4064 0.6025 H 1 UNL1111111111 0.1393 72 H -7.5571 -1.9076 1.5390 H 1 UNL1111111111 0.1406 73 H -5.2274 -2.4797 -1.3587 H 1 UNL1111111111 0.1482 74 H -6.6910 -3.3063 -1.8958 H 1 UNL1111111111 0.1389 75 H -6.2556 -1.7402 -2.5915 H 1 UNL1111111111 0.1400 @BOND 1 1 8 1 2 1 59 1 3 2 23 1 4 2 66 1 5 3 4 1 6 3 7 1 7 3 8 1 8 3 15 1 9 4 5 1 10 4 10 1 11 4 30 1 12 5 6 1 13 5 13 1 14 5 31 1 15 6 9 1 16 6 11 1 17 6 32 1 18 7 12 1 19 7 14 1 20 7 33 1 21 8 11 1 22 8 34 1 23 9 16 1 24 9 17 1 25 9 19 1 26 10 12 1 27 10 35 1 28 10 36 1 29 11 37 1 30 11 38 1 31 12 39 1 32 12 40 1 33 13 18 1 34 13 41 1 35 13 42 1 36 14 22 1 37 14 24 1 38 14 43 1 39 15 44 1 40 15 45 1 41 15 46 1 42 16 18 2 43 16 20 1 44 17 21 1 45 17 47 1 46 17 48 1 47 18 49 1 48 19 50 1 49 19 51 1 50 19 52 1 51 20 23 1 52 20 53 1 53 20 54 1 54 21 23 1 55 21 55 1 56 21 56 1 57 22 25 1 58 22 57 1 59 22 58 1 60 23 60 1 61 24 61 1 62 24 62 1 63 24 63 1 64 25 26 1 65 25 64 1 66 25 65 1 67 26 27 1 68 26 67 1 69 26 68 1 70 27 28 1 71 27 29 1 72 27 69 1 73 28 70 1 74 28 71 1 75 28 72 1 76 29 73 1 77 29 74 1 78 29 75 1