@MOLECULE 22-oxocholesterol 73 76 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.7958 -0.2007 0.2325 O.3 1 UNL1111111111 -0.5760 2 O 4.5865 1.4676 -1.9637 O.2 1 UNL1111111111 -0.4640 3 C 0.7880 0.6386 0.0022 C.3 1 UNL1111111111 0.0753 4 C 0.0246 -0.3308 -0.9482 C.3 1 UNL1111111111 -0.1424 5 C -1.3301 -0.7447 -0.3743 C.3 1 UNL1111111111 -0.1190 6 C -2.1900 0.5301 -0.1967 C.3 1 UNL1111111111 -0.1325 7 C 2.1417 0.7645 -0.7569 C.3 1 UNL1111111111 -0.1259 8 C -0.0451 1.9248 0.0695 C.3 1 UNL1111111111 -0.2970 9 C -3.5707 0.1772 0.4395 C.3 1 UNL1111111111 0.0642 10 C 1.0529 -1.4310 -1.2464 C.3 1 UNL1111111111 -0.2758 11 C -1.4515 1.6158 0.6108 C.3 1 UNL1111111111 -0.2805 12 C 2.3987 -0.6728 -1.3002 C.3 1 UNL1111111111 -0.2888 13 C -2.0361 -1.7012 -1.3501 C.3 1 UNL1111111111 -0.2843 14 C 1.0032 0.0622 1.4062 C.3 1 UNL1111111111 -0.4578 15 C -4.1838 -1.0091 -0.2712 C.2 1 UNL1111111111 -0.0135 16 C 3.3342 1.2765 0.0608 C.3 1 UNL1111111111 -0.2117 17 C -4.4810 1.4233 0.2828 C.3 1 UNL1111111111 -0.2876 18 C -3.4877 -1.8449 -1.0507 C.2 1 UNL1111111111 -0.2025 19 C -3.4329 -0.1949 1.9261 C.3 1 UNL1111111111 -0.4538 20 C -5.6384 -1.2704 -0.0145 C.3 1 UNL1111111111 -0.3526 21 C -5.9385 1.1480 0.6459 C.3 1 UNL1111111111 -0.2991 22 C -6.4673 0.0056 -0.2237 C.3 1 UNL1111111111 0.1769 23 C 3.1763 2.7410 0.4768 C.3 1 UNL1111111111 -0.4380 24 C 4.5948 1.2036 -0.7880 C.2 1 UNL1111111111 0.4752 25 C 5.8772 0.8050 -0.0929 C.3 1 UNL1111111111 -0.3930 26 C 6.0476 -0.7186 -0.1388 C.3 1 UNL1111111111 -0.2686 27 C 5.3242 -1.4431 1.0126 C.3 1 UNL1111111111 -0.0642 28 C 6.0822 -1.2687 2.3332 C.3 1 UNL1111111111 -0.4526 29 C 5.1890 -2.9340 0.6793 C.3 1 UNL1111111111 -0.4568 30 H -0.1707 0.2135 -1.9081 H 1 UNL1111111111 0.1394 31 H -1.2017 -1.2533 0.6059 H 1 UNL1111111111 0.1416 32 H -2.3877 0.9399 -1.2185 H 1 UNL1111111111 0.1400 33 H 2.0007 1.4520 -1.6257 H 1 UNL1111111111 0.1529 34 H -0.1170 2.3879 -0.9317 H 1 UNL1111111111 0.1397 35 H 0.4419 2.6766 0.7148 H 1 UNL1111111111 0.1355 36 H 0.8390 -1.9500 -2.1916 H 1 UNL1111111111 0.1337 37 H 1.0579 -2.2013 -0.4598 H 1 UNL1111111111 0.1361 38 H -1.3691 1.3104 1.6708 H 1 UNL1111111111 0.1418 39 H -2.0492 2.5466 0.6095 H 1 UNL1111111111 0.1336 40 H 3.1619 -1.1974 -0.7068 H 1 UNL1111111111 0.1344 41 H 2.7895 -0.6209 -2.3292 H 1 UNL1111111111 0.1466 42 H -1.5360 -2.6905 -1.3205 H 1 UNL1111111111 0.1447 43 H -1.9155 -1.3390 -2.3942 H 1 UNL1111111111 0.1508 44 H 1.4710 0.7966 2.0694 H 1 UNL1111111111 0.1404 45 H 0.0570 -0.2361 1.8707 H 1 UNL1111111111 0.1486 46 H 1.6405 -0.8285 1.3794 H 1 UNL1111111111 0.1461 47 H 3.4573 0.6471 0.9754 H 1 UNL1111111111 0.1575 48 H -4.4244 1.7880 -0.7612 H 1 UNL1111111111 0.1410 49 H -4.0938 2.2449 0.9145 H 1 UNL1111111111 0.1416 50 H -3.9612 -2.6982 -1.5343 H 1 UNL1111111111 0.1428 51 H -3.0922 0.6536 2.5273 H 1 UNL1111111111 0.1446 52 H -4.3917 -0.5208 2.3455 H 1 UNL1111111111 0.1502 53 H -2.7208 -1.0161 2.0623 H 1 UNL1111111111 0.1474 54 H -6.0249 -2.0842 -0.6570 H 1 UNL1111111111 0.1426 55 H -5.7755 -1.6322 1.0276 H 1 UNL1111111111 0.1667 56 H -6.0454 0.8880 1.7163 H 1 UNL1111111111 0.1566 57 H -6.5602 2.0514 0.5014 H 1 UNL1111111111 0.1500 58 H -6.5141 0.2881 -1.2975 H 1 UNL1111111111 0.1144 59 H 4.0751 3.1196 0.9763 H 1 UNL1111111111 0.1427 60 H 2.3388 2.8650 1.1739 H 1 UNL1111111111 0.1528 61 H 2.9822 3.3842 -0.3918 H 1 UNL1111111111 0.1590 62 H 5.9028 1.1768 0.9471 H 1 UNL1111111111 0.1592 63 H 6.7339 1.2899 -0.6072 H 1 UNL1111111111 0.1689 64 H -8.2092 -0.9570 -0.2178 H 1 UNL1111111111 0.3129 65 H 5.6884 -1.1033 -1.1150 H 1 UNL1111111111 0.1501 66 H 7.1255 -0.9698 -0.1113 H 1 UNL1111111111 0.1455 67 H 4.2986 -1.0138 1.1320 H 1 UNL1111111111 0.1321 68 H 5.5530 -1.7541 3.1604 H 1 UNL1111111111 0.1422 69 H 6.2009 -0.2118 2.5949 H 1 UNL1111111111 0.1406 70 H 7.0837 -1.7092 2.2831 H 1 UNL1111111111 0.1445 71 H 4.6030 -3.0916 -0.2329 H 1 UNL1111111111 0.1449 72 H 4.6873 -3.4765 1.4880 H 1 UNL1111111111 0.1444 73 H 6.1672 -3.4028 0.5288 H 1 UNL1111111111 0.1456 @BOND 1 1 22 1 2 1 64 1 3 2 24 2 4 3 4 1 5 3 7 1 6 3 8 1 7 3 14 1 8 4 5 1 9 4 10 1 10 4 30 1 11 5 6 1 12 5 13 1 13 5 31 1 14 6 9 1 15 6 11 1 16 6 32 1 17 7 12 1 18 7 16 1 19 7 33 1 20 8 11 1 21 8 34 1 22 8 35 1 23 9 15 1 24 9 17 1 25 9 19 1 26 10 12 1 27 10 36 1 28 10 37 1 29 11 38 1 30 11 39 1 31 12 40 1 32 12 41 1 33 13 18 1 34 13 42 1 35 13 43 1 36 14 44 1 37 14 45 1 38 14 46 1 39 15 18 2 40 15 20 1 41 16 23 1 42 16 24 1 43 16 47 1 44 17 21 1 45 17 48 1 46 17 49 1 47 18 50 1 48 19 51 1 49 19 52 1 50 19 53 1 51 20 22 1 52 20 54 1 53 20 55 1 54 21 22 1 55 21 56 1 56 21 57 1 57 22 58 1 58 23 59 1 59 23 60 1 60 23 61 1 61 24 25 1 62 25 26 1 63 25 62 1 64 25 63 1 65 26 27 1 66 26 65 1 67 26 66 1 68 27 28 1 69 27 29 1 70 27 67 1 71 28 68 1 72 28 69 1 73 28 70 1 74 29 71 1 75 29 72 1 76 29 73 1