@MOLECULE cholecalciferol 72 74 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.6360 0.8763 1.8888 O.3 1 UNL1111111111 -0.5614 2 C 1.0106 -1.2838 -0.1561 C.3 1 UNL1111111111 0.0845 3 C 2.3358 -0.4761 -0.2875 C.3 1 UNL1111111111 -0.1447 4 C 0.1228 -0.2571 0.6237 C.3 1 UNL1111111111 -0.1563 5 C 1.8556 0.9823 -0.5424 C.3 1 UNL1111111111 -0.2764 6 C 0.3765 1.0687 -0.1035 C.3 1 UNL1111111111 -0.2764 7 C 1.1008 -2.5453 0.7153 C.3 1 UNL1111111111 -0.3020 8 C 3.3201 -0.9468 -1.3718 C.3 1 UNL1111111111 -0.0901 9 C -1.2645 -0.7916 0.7611 C.2 1 UNL1111111111 0.0525 10 C 0.4198 -1.6169 -1.5292 C.3 1 UNL1111111111 -0.4592 11 C -0.3033 -3.1128 0.9848 C.3 1 UNL1111111111 -0.2532 12 C -1.2779 -2.0666 1.5572 C.3 1 UNL1111111111 -0.2899 13 C 4.5258 0.0127 -1.4938 C.3 1 UNL1111111111 -0.2863 14 C 3.8189 -2.3720 -1.1018 C.3 1 UNL1111111111 -0.4519 15 C -2.3475 -0.1862 0.2507 C.2 1 UNL1111111111 -0.2498 16 C 5.3323 0.1512 -0.1971 C.3 1 UNL1111111111 -0.2664 17 C 6.5034 1.1224 -0.3928 C.3 1 UNL1111111111 -0.2913 18 C -3.7102 -0.6643 0.3774 C.2 1 UNL1111111111 -0.1590 19 C 7.3163 1.2966 0.9045 C.3 1 UNL1111111111 -0.0598 20 C -4.7665 -0.0758 -0.2090 C.2 1 UNL1111111111 -0.0335 21 C -6.1668 -0.5652 0.0061 C.3 1 UNL1111111111 -0.3439 22 C 6.5391 2.1276 1.9331 C.3 1 UNL1111111111 -0.4526 23 C 8.6535 1.9803 0.5890 C.3 1 UNL1111111111 -0.4580 24 C -4.6947 1.1133 -1.0685 C.2 1 UNL1111111111 0.0425 25 C -7.0349 0.5756 0.5710 C.3 1 UNL1111111111 0.1754 26 C -5.5129 2.2684 -0.5688 C.3 1 UNL1111111111 -0.2813 27 C -6.9612 1.8339 -0.3089 C.3 1 UNL1111111111 -0.3258 28 C -3.9840 1.1566 -2.1977 C.2 1 UNL1111111111 -0.3615 29 H 2.8573 -0.5168 0.6970 H 1 UNL1111111111 0.1348 30 H 0.5406 -0.1504 1.6614 H 1 UNL1111111111 0.1483 31 H 1.9528 1.2494 -1.6063 H 1 UNL1111111111 0.1363 32 H 2.4810 1.6949 0.0162 H 1 UNL1111111111 0.1343 33 H 0.1878 1.9355 0.5461 H 1 UNL1111111111 0.1361 34 H -0.2849 1.1833 -0.9788 H 1 UNL1111111111 0.1426 35 H 1.6063 -2.3142 1.6702 H 1 UNL1111111111 0.1370 36 H 1.7227 -3.3151 0.2250 H 1 UNL1111111111 0.1402 37 H 2.7931 -0.9420 -2.3584 H 1 UNL1111111111 0.1339 38 H 0.9614 -2.4360 -2.0111 H 1 UNL1111111111 0.1410 39 H 0.4518 -0.7509 -2.1998 H 1 UNL1111111111 0.1488 40 H -0.6332 -1.9153 -1.4502 H 1 UNL1111111111 0.1552 41 H -0.2292 -3.9665 1.6835 H 1 UNL1111111111 0.1306 42 H -0.7208 -3.5251 0.0458 H 1 UNL1111111111 0.1412 43 H -1.0042 -1.8361 2.6085 H 1 UNL1111111111 0.1494 44 H -2.2921 -2.5085 1.6078 H 1 UNL1111111111 0.1449 45 H 5.1879 -0.3459 -2.3050 H 1 UNL1111111111 0.1345 46 H 4.1744 1.0098 -1.8189 H 1 UNL1111111111 0.1350 47 H 4.1590 -2.4920 -0.0680 H 1 UNL1111111111 0.1443 48 H 3.0302 -3.1104 -1.2824 H 1 UNL1111111111 0.1415 49 H 4.6588 -2.6285 -1.7568 H 1 UNL1111111111 0.1431 50 H -2.2340 0.7499 -0.3051 H 1 UNL1111111111 0.1639 51 H 5.7091 -0.8369 0.1247 H 1 UNL1111111111 0.1369 52 H 4.6790 0.5098 0.6202 H 1 UNL1111111111 0.1391 53 H 6.1322 2.1042 -0.7383 H 1 UNL1111111111 0.1382 54 H 7.1633 0.7499 -1.1983 H 1 UNL1111111111 0.1351 55 H -3.8582 -1.5449 1.0079 H 1 UNL1111111111 0.1496 56 H 7.5237 0.2888 1.3375 H 1 UNL1111111111 0.1280 57 H -6.5933 -0.9283 -0.9504 H 1 UNL1111111111 0.1594 58 H -6.1995 -1.4281 0.7000 H 1 UNL1111111111 0.1595 59 H 6.3007 3.1233 1.5446 H 1 UNL1111111111 0.1438 60 H 7.1183 2.2619 2.8526 H 1 UNL1111111111 0.1400 61 H 5.5947 1.6452 2.2063 H 1 UNL1111111111 0.1431 62 H 8.5015 2.9661 0.1371 H 1 UNL1111111111 0.1441 63 H 9.2498 2.1230 1.4962 H 1 UNL1111111111 0.1422 64 H 9.2524 1.3845 -0.1075 H 1 UNL1111111111 0.1409 65 H -8.0896 0.2479 0.7174 H 1 UNL1111111111 0.1346 66 H -5.0600 2.6638 0.3652 H 1 UNL1111111111 0.1524 67 H -5.4958 3.1150 -1.2827 H 1 UNL1111111111 0.1462 68 H -7.5158 2.6555 0.1840 H 1 UNL1111111111 0.1536 69 H -7.4756 1.6429 -1.2688 H 1 UNL1111111111 0.1469 70 H -3.9390 2.0145 -2.8467 H 1 UNL1111111111 0.1464 71 H -3.3965 0.3259 -2.5577 H 1 UNL1111111111 0.1560 72 H -5.6785 1.0778 1.9274 H 1 UNL1111111111 0.3230 @BOND 1 1 25 1 2 1 72 1 3 2 3 1 4 2 4 1 5 2 7 1 6 2 10 1 7 3 5 1 8 3 8 1 9 3 29 1 10 4 6 1 11 4 9 1 12 4 30 1 13 5 6 1 14 5 31 1 15 5 32 1 16 6 33 1 17 6 34 1 18 7 11 1 19 7 35 1 20 7 36 1 21 8 13 1 22 8 14 1 23 8 37 1 24 9 12 1 25 9 15 2 26 10 38 1 27 10 39 1 28 10 40 1 29 11 12 1 30 11 41 1 31 11 42 1 32 12 43 1 33 12 44 1 34 13 16 1 35 13 45 1 36 13 46 1 37 14 47 1 38 14 48 1 39 14 49 1 40 15 18 1 41 15 50 1 42 16 17 1 43 16 51 1 44 16 52 1 45 17 19 1 46 17 53 1 47 17 54 1 48 18 20 2 49 18 55 1 50 19 22 1 51 19 23 1 52 19 56 1 53 20 21 1 54 20 24 1 55 21 25 1 56 21 57 1 57 21 58 1 58 22 59 1 59 22 60 1 60 22 61 1 61 23 62 1 62 23 63 1 63 23 64 1 64 24 26 1 65 24 28 2 66 25 27 1 67 25 65 1 68 26 27 1 69 26 66 1 70 26 67 1 71 27 68 1 72 27 69 1 73 28 70 1 74 28 71 1