@MOLECULE secalciferol (24r,25-dihydroxyvitamin d3) 74 76 0 0 0 SMALL USER_CHARGES @ATOM 1 O -6.8488 -0.3386 -1.2785 O.3 1 UNL1111111 -0.5607 2 O -6.7340 2.4289 0.9802 O.3 1 UNL1111111 -0.5827 3 O 7.8648 -0.2012 -0.9377 O.3 1 UNL1111111 -0.5615 4 C -0.2750 -1.4622 0.0922 C.3 1 UNL1111111 0.0847 5 C -1.5358 -0.8959 -0.6295 C.3 1 UNL1111111 -0.1481 6 C 0.8648 -0.9028 -0.8187 C.3 1 UNL1111111 -0.1503 7 C -1.0909 0.5179 -1.1026 C.3 1 UNL1111111 -0.2785 8 C 0.4516 0.5530 -1.0757 C.3 1 UNL1111111 -0.2780 9 C -0.1827 -2.9991 0.1166 C.3 1 UNL1111111 -0.3029 10 C -2.8248 -0.8355 0.2127 C.3 1 UNL1111111 -0.0892 11 C 2.2018 -1.1762 -0.2159 C.2 1 UNL1111111 0.0543 12 C -0.1581 -0.9085 1.5185 C.3 1 UNL1111111 -0.4605 13 C 1.2275 -3.5089 -0.2346 C.3 1 UNL1111111 -0.2593 14 C 2.3476 -2.5886 0.2761 C.3 1 UNL1111111 -0.2863 15 C -3.9767 -0.2392 -0.6253 C.3 1 UNL1111111 -0.2827 16 C -3.2319 -2.2311 0.7040 C.3 1 UNL1111111 -0.4541 17 C 3.1746 -0.2536 -0.1350 C.2 1 UNL1111111 -0.2606 18 C -5.0910 0.3068 0.2739 C.3 1 UNL1111111 -0.3278 19 C -6.2881 0.7452 -0.5694 C.3 1 UNL1111111 0.1280 20 C 4.4819 -0.4873 0.4464 C.2 1 UNL1111111 -0.1588 21 C -7.4160 1.3962 0.2876 C.3 1 UNL1111111 0.2939 22 C 5.4074 0.4720 0.6196 C.2 1 UNL1111111 -0.0328 23 C -8.0295 0.4324 1.3041 C.3 1 UNL1111111 -0.5061 24 C -8.4843 2.0044 -0.6205 C.3 1 UNL1111111 -0.5090 25 C 6.7641 0.1718 1.1809 C.3 1 UNL1111111 -0.3446 26 C 5.2315 1.8826 0.2502 C.2 1 UNL1111111 0.0426 27 C 7.8577 0.6309 0.1979 C.3 1 UNL1111111 0.1753 28 C 6.2558 2.3790 -0.7291 C.3 1 UNL1111111 -0.2815 29 C 7.6743 2.1000 -0.2153 C.3 1 UNL1111111 -0.3257 30 C 4.2659 2.6560 0.7517 C.2 1 UNL1111111 -0.3616 31 H -1.7361 -1.5265 -1.5255 H 1 UNL1111111 0.1339 32 H 0.8279 -1.4433 -1.8032 H 1 UNL1111111 0.1535 33 H -1.4721 0.7230 -2.1145 H 1 UNL1111111 0.1330 34 H -1.5041 1.3012 -0.4465 H 1 UNL1111111 0.1413 35 H 0.8166 1.2202 -0.2766 H 1 UNL1111111 0.1441 36 H 0.8723 0.9367 -2.0167 H 1 UNL1111111 0.1360 37 H -0.4706 -3.3797 1.1139 H 1 UNL1111111 0.1394 38 H -0.9126 -3.4390 -0.5874 H 1 UNL1111111 0.1379 39 H -2.6470 -0.1773 1.0963 H 1 UNL1111111 0.1391 40 H -0.9392 -1.3059 2.1734 H 1 UNL1111111 0.1410 41 H 0.8083 -1.1622 1.9680 H 1 UNL1111111 0.1501 42 H -0.2402 0.1844 1.5296 H 1 UNL1111111 0.1513 43 H 1.3655 -4.5245 0.1806 H 1 UNL1111111 0.1323 44 H 1.3196 -3.6201 -1.3324 H 1 UNL1111111 0.1365 45 H 2.3576 -2.5910 1.3864 H 1 UNL1111111 0.1546 46 H 3.3283 -3.0052 -0.0339 H 1 UNL1111111 0.1493 47 H -4.3820 -1.0042 -1.3150 H 1 UNL1111111 0.1487 48 H -3.6068 0.5725 -1.2785 H 1 UNL1111111 0.1417 49 H -3.3192 -2.9386 -0.1270 H 1 UNL1111111 0.1423 50 H -2.5013 -2.6375 1.4109 H 1 UNL1111111 0.1438 51 H -4.1980 -2.2053 1.2188 H 1 UNL1111111 0.1399 52 H 3.0070 0.7548 -0.5224 H 1 UNL1111111 0.1645 53 H -5.3947 -0.4501 1.0192 H 1 UNL1111111 0.1407 54 H -4.7234 1.1731 0.8640 H 1 UNL1111111 0.1704 55 H -5.9831 1.4382 -1.3870 H 1 UNL1111111 0.1513 56 H 4.7030 -1.5157 0.7414 H 1 UNL1111111 0.1485 57 H -6.9306 -1.1284 -0.7110 H 1 UNL1111111 0.3137 58 H -7.2765 0.0794 2.0189 H 1 UNL1111111 0.1590 59 H -8.0826 2.8563 -1.1831 H 1 UNL1111111 0.1605 60 H -8.8214 0.9152 1.8869 H 1 UNL1111111 0.1512 61 H -8.4734 -0.4377 0.8089 H 1 UNL1111111 0.1565 62 H -8.8316 1.2638 -1.3553 H 1 UNL1111111 0.1739 63 H -9.3558 2.3553 -0.0621 H 1 UNL1111111 0.1457 64 H 6.8926 -0.9089 1.3898 H 1 UNL1111111 0.1597 65 H 6.8918 0.6859 2.1549 H 1 UNL1111111 0.1594 66 H 8.8756 0.4562 0.6167 H 1 UNL1111111 0.1345 67 H -7.3552 2.9887 1.4784 H 1 UNL1111111 0.3207 68 H 6.1004 1.8810 -1.7096 H 1 UNL1111111 0.1522 69 H 6.1341 3.4619 -0.9271 H 1 UNL1111111 0.1463 70 H 7.8989 2.7557 0.6462 H 1 UNL1111111 0.1470 71 H 8.4133 2.3518 -1.0003 H 1 UNL1111111 0.1538 72 H 4.1393 3.6960 0.5040 H 1 UNL1111111 0.1463 73 H 3.5308 2.2992 1.4569 H 1 UNL1111111 0.1561 74 H 6.9795 -0.2332 -1.3554 H 1 UNL1111111 0.3228 @BOND 1 33 7 1 2 36 8 1 3 32 6 1 4 68 28 1 5 31 5 1 6 55 19 1 7 74 3 1 8 62 24 1 9 44 13 1 10 47 15 1 11 1 57 1 12 1 19 1 13 48 15 1 14 59 24 1 15 7 8 1 16 7 5 1 17 7 34 1 18 8 6 1 19 8 35 1 20 71 29 1 21 3 27 1 22 69 28 1 23 6 11 1 24 6 4 1 25 28 29 1 26 28 26 1 27 5 4 1 28 5 10 1 29 15 10 1 30 15 18 1 31 24 63 1 32 24 21 1 33 38 9 1 34 19 18 1 35 19 21 1 36 52 17 1 37 13 9 1 38 13 43 1 39 13 14 1 40 11 17 2 41 11 14 1 42 29 27 1 43 29 70 1 44 17 20 1 45 49 16 1 46 46 14 1 47 4 9 1 48 4 12 1 49 9 37 1 50 27 66 1 51 27 25 1 52 10 16 1 53 10 39 1 54 26 22 1 55 26 30 2 56 18 54 1 57 18 53 1 58 14 45 1 59 21 2 1 60 21 23 1 61 20 22 2 62 20 56 1 63 72 30 1 64 22 25 1 65 16 51 1 66 16 50 1 67 30 73 1 68 61 23 1 69 2 67 1 70 25 64 1 71 25 65 1 72 23 60 1 73 23 58 1 74 12 42 1 75 12 41 1 76 12 40 1