@MOLECULE thiocholesterol 74 77 0 0 0 SMALL GASTEIGER @ATOM 1 S 7.5966 1.3957 -0.2864 S.3 1 UNL1111 -0.2510 2 C -1.1493 -1.1064 -0.2027 C.3 1 UNL1111 0.0744 3 C -0.4292 -0.4496 1.0137 C.3 1 UNL1111 -0.1432 4 C 1.0799 -0.6937 0.9936 C.3 1 UNL1111 -0.1160 5 C 1.6472 -0.0496 -0.2944 C.3 1 UNL1111 -0.1308 6 C -2.6330 -0.7951 0.1616 C.3 1 UNL1111 -0.1425 7 C -0.6164 -0.3974 -1.4552 C.3 1 UNL1111 -0.2964 8 C 3.1877 -0.2730 -0.3977 C.3 1 UNL1111 0.0642 9 C -1.2283 -0.9522 2.2233 C.3 1 UNL1111 -0.2813 10 C 0.9107 -0.5605 -1.5480 C.3 1 UNL1111 -0.2782 11 C -2.6825 -1.0238 1.7021 C.3 1 UNL1111 -0.2774 12 C 1.7236 -0.0382 2.2271 C.3 1 UNL1111 -0.2833 13 C -3.7192 -1.6064 -0.5634 C.3 1 UNL1111 -0.0919 14 C -0.9201 -2.6177 -0.3013 C.3 1 UNL1111 -0.4570 15 C 3.8525 0.0531 0.9192 C.2 1 UNL1111 -0.0226 16 C 3.7157 0.6720 -1.5071 C.3 1 UNL1111 -0.2876 17 C 3.1952 0.1343 2.0815 C.2 1 UNL1111 -0.1984 18 C 3.5292 -1.7340 -0.7383 C.3 1 UNL1111 -0.4531 19 C 5.3477 0.2254 0.8972 C.3 1 UNL1111 -0.3009 20 C 5.2465 0.7547 -1.5485 C.3 1 UNL1111 -0.2776 21 C -5.1270 -1.2290 -0.0460 C.3 1 UNL1111 -0.2896 22 C 5.7518 1.2251 -0.1861 C.3 1 UNL1111 -0.1054 23 C -3.6586 -1.4093 -2.0833 C.3 1 UNL1111 -0.4512 24 C -5.4564 0.2573 -0.2305 C.3 1 UNL1111 -0.2621 25 C -6.8792 0.5693 0.2471 C.3 1 UNL1111 -0.2887 26 C -7.2495 2.0605 0.1147 C.3 1 UNL1111 -0.0603 27 C -7.1964 2.5255 -1.3456 C.3 1 UNL1111 -0.4536 28 C -6.3453 2.9414 0.9855 C.3 1 UNL1111 -0.4524 29 H -0.5879 0.6587 0.9456 H 1 UNL1111 0.1373 30 H 1.3022 -1.7828 0.9999 H 1 UNL1111 0.1423 31 H 1.4744 1.0529 -0.2179 H 1 UNL1111 0.1386 32 H -2.8104 0.2853 -0.0473 H 1 UNL1111 0.1347 33 H -0.8834 0.6743 -1.4332 H 1 UNL1111 0.1370 34 H -1.0853 -0.8056 -2.3675 H 1 UNL1111 0.1383 35 H -1.1359 -0.2793 3.0874 H 1 UNL1111 0.1314 36 H -0.8736 -1.9398 2.5563 H 1 UNL1111 0.1365 37 H 1.1485 -1.6274 -1.7185 H 1 UNL1111 0.1430 38 H 1.2773 -0.0222 -2.4416 H 1 UNL1111 0.1325 39 H -3.1287 -2.0009 1.9413 H 1 UNL1111 0.1338 40 H -3.3166 -0.2640 2.1822 H 1 UNL1111 0.1326 41 H 1.4929 -0.6460 3.1256 H 1 UNL1111 0.1454 42 H 1.2623 0.9559 2.4147 H 1 UNL1111 0.1499 43 H -3.5621 -2.6914 -0.3444 H 1 UNL1111 0.1327 44 H -1.3758 -3.0276 -1.2087 H 1 UNL1111 0.1422 45 H 0.1457 -2.8679 -0.3296 H 1 UNL1111 0.1465 46 H -1.3525 -3.1440 0.5566 H 1 UNL1111 0.1466 47 H 3.2994 1.6864 -1.3532 H 1 UNL1111 0.1415 48 H 3.3403 0.3330 -2.4906 H 1 UNL1111 0.1424 49 H 3.7136 0.3515 3.0142 H 1 UNL1111 0.1426 50 H 3.1671 -2.0147 -1.7320 H 1 UNL1111 0.1458 51 H 4.6118 -1.9026 -0.7306 H 1 UNL1111 0.1476 52 H 3.0864 -2.4210 -0.0085 H 1 UNL1111 0.1497 53 H 5.7172 0.5488 1.8910 H 1 UNL1111 0.1430 54 H 5.8210 -0.7661 0.7204 H 1 UNL1111 0.1641 55 H 5.6705 -0.2333 -1.8169 H 1 UNL1111 0.1528 56 H 5.5554 1.4472 -2.3569 H 1 UNL1111 0.1477 57 H -5.8805 -1.8458 -0.5708 H 1 UNL1111 0.1346 58 H -5.2144 -1.4992 1.0226 H 1 UNL1111 0.1343 59 H 5.3262 2.2280 0.0497 H 1 UNL1111 0.1522 60 H -3.6067 -0.3490 -2.3518 H 1 UNL1111 0.1442 61 H -4.5438 -1.8299 -2.5727 H 1 UNL1111 0.1424 62 H -2.7820 -1.9051 -2.5140 H 1 UNL1111 0.1424 63 H -4.7310 0.8779 0.3287 H 1 UNL1111 0.1390 64 H -5.3448 0.5393 -1.2937 H 1 UNL1111 0.1393 65 H 7.8410 1.8882 0.9335 H 1 UNL1111 0.1615 66 H -6.9936 0.2598 1.3031 H 1 UNL1111 0.1342 67 H -7.6049 -0.0375 -0.3262 H 1 UNL1111 0.1332 68 H -8.3020 2.1764 0.4778 H 1 UNL1111 0.1236 69 H -7.8008 1.8800 -1.9912 H 1 UNL1111 0.1414 70 H -7.5753 3.5479 -1.4482 H 1 UNL1111 0.1401 71 H -6.1724 2.5163 -1.7350 H 1 UNL1111 0.1455 72 H -6.3262 2.5894 2.0221 H 1 UNL1111 0.1417 73 H -6.6942 3.9793 0.9925 H 1 UNL1111 0.1393 74 H -5.3129 2.9466 0.6193 H 1 UNL1111 0.1461 @BOND 1 1 22 1 2 1 65 1 3 2 3 1 4 2 6 1 5 2 7 1 6 2 14 1 7 3 4 1 8 3 9 1 9 3 29 1 10 4 5 1 11 4 12 1 12 4 30 1 13 5 8 1 14 5 10 1 15 5 31 1 16 6 11 1 17 6 13 1 18 6 32 1 19 7 10 1 20 7 33 1 21 7 34 1 22 8 15 1 23 8 16 1 24 8 18 1 25 9 11 1 26 9 35 1 27 9 36 1 28 10 37 1 29 10 38 1 30 11 39 1 31 11 40 1 32 12 17 1 33 12 41 1 34 12 42 1 35 13 21 1 36 13 23 1 37 13 43 1 38 14 44 1 39 14 45 1 40 14 46 1 41 15 17 2 42 15 19 1 43 16 20 1 44 16 47 1 45 16 48 1 46 17 49 1 47 18 50 1 48 18 51 1 49 18 52 1 50 19 22 1 51 19 53 1 52 19 54 1 53 20 22 1 54 20 55 1 55 20 56 1 56 21 24 1 57 21 57 1 58 21 58 1 59 22 59 1 60 23 60 1 61 23 61 1 62 23 62 1 63 24 25 1 64 24 63 1 65 24 64 1 66 25 26 1 67 25 66 1 68 25 67 1 69 26 27 1 70 26 28 1 71 26 68 1 72 27 69 1 73 27 70 1 74 27 71 1 75 28 72 1 76 28 73 1 77 28 74 1