@MOLECULE tacalcitol 74 76 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.0547 1.1158 -1.6776 O.3 1 UNL1111111111 -0.5632 2 O 8.3259 -0.5697 0.6859 O.3 1 UNL1111111111 -0.5701 3 O 4.9501 2.0050 1.5791 O.3 1 UNL1111111111 -0.5502 4 C -0.9321 -1.0896 0.1769 C.3 1 UNL1111111111 0.0832 5 C -2.2318 -0.2514 -0.0062 C.3 1 UNL1111111111 -0.1449 6 C -0.0249 -0.4629 -0.9345 C.3 1 UNL1111111111 -0.1587 7 C -1.7076 1.1786 -0.3304 C.3 1 UNL1111111111 -0.2756 8 C -0.2299 1.0465 -0.7629 C.3 1 UNL1111111111 -0.2780 9 C -1.0703 -2.5831 -0.1547 C.3 1 UNL1111111111 -0.3027 10 C -3.2052 -0.2396 1.1851 C.3 1 UNL1111111111 -0.0872 11 C 1.3437 -1.0541 -0.8541 C.2 1 UNL1111111111 0.0538 12 C -0.3322 -0.8986 1.5729 C.3 1 UNL1111111111 -0.4583 13 C 0.3120 -3.2570 -0.1905 C.3 1 UNL1111111111 -0.2521 14 C 1.3128 -2.5342 -1.1113 C.3 1 UNL1111111111 -0.2921 15 C -4.3910 0.7202 0.9352 C.3 1 UNL1111111111 -0.2810 16 C -3.7343 -1.6441 1.5005 C.3 1 UNL1111111111 -0.4523 17 C 2.4510 -0.3348 -0.6143 C.2 1 UNL1111111111 -0.2541 18 C -5.2089 0.3708 -0.3103 C.3 1 UNL1111111111 -0.3359 19 C -6.5026 1.1989 -0.3709 C.3 1 UNL1111111111 0.1397 20 C 3.7920 -0.8768 -0.5116 C.2 1 UNL1111111111 -0.1466 21 C -7.6115 0.6735 0.5690 C.3 1 UNL1111111111 -0.0858 22 C 4.9060 -0.1251 -0.5510 C.2 1 UNL1111111111 -0.0405 23 C 6.2691 -0.7249 -0.3989 C.3 1 UNL1111111111 -0.3148 24 C -8.1668 -0.6663 0.0791 C.3 1 UNL1111111111 -0.4410 25 C -8.7360 1.7117 0.6504 C.3 1 UNL1111111111 -0.4519 26 C 4.9217 1.3307 -0.7242 C.2 1 UNL1111111111 -0.0449 27 C 7.0172 -0.0271 0.7499 C.3 1 UNL1111111111 0.1793 28 C 5.6633 2.0739 0.3626 C.3 1 UNL1111111111 0.1593 29 C 7.0732 1.4937 0.5556 C.3 1 UNL1111111111 -0.3989 30 C 4.3549 1.9595 -1.7550 C.2 1 UNL1111111111 -0.3042 31 H -2.7726 -0.6490 -0.8951 H 1 UNL1111111111 0.1353 32 H -0.4509 -0.7438 -1.9354 H 1 UNL1111111111 0.1484 33 H -2.3145 1.6390 -1.1238 H 1 UNL1111111111 0.1318 34 H -1.7876 1.8375 0.5485 H 1 UNL1111111111 0.1375 35 H 0.4421 1.4618 0.0071 H 1 UNL1111111111 0.1448 36 H -0.0187 1.5981 -1.6902 H 1 UNL1111111111 0.1359 37 H -1.5801 -2.7125 -1.1266 H 1 UNL1111111111 0.1379 38 H -1.7095 -3.0909 0.5891 H 1 UNL1111111111 0.1411 39 H -2.6605 0.1382 2.0869 H 1 UNL1111111111 0.1359 40 H 0.7087 -1.2431 1.6128 H 1 UNL1111111111 0.1551 41 H -0.8932 -1.4539 2.3304 H 1 UNL1111111111 0.1411 42 H -0.3257 0.1576 1.8653 H 1 UNL1111111111 0.1500 43 H 0.2030 -4.3072 -0.5189 H 1 UNL1111111111 0.1319 44 H 0.7264 -3.3022 0.8351 H 1 UNL1111111111 0.1408 45 H 1.0388 -2.7079 -2.1731 H 1 UNL1111111111 0.1501 46 H 2.3136 -2.9933 -0.9916 H 1 UNL1111111111 0.1457 47 H -5.0447 0.7087 1.8298 H 1 UNL1111111111 0.1375 48 H -4.0178 1.7588 0.8572 H 1 UNL1111111111 0.1352 49 H -2.9565 -2.2705 1.9510 H 1 UNL1111111111 0.1427 50 H -4.0925 -2.1548 0.6005 H 1 UNL1111111111 0.1447 51 H -4.5681 -1.6046 2.2103 H 1 UNL1111111111 0.1447 52 H 2.3765 0.7478 -0.4723 H 1 UNL1111111111 0.1661 53 H -5.4523 -0.7083 -0.3301 H 1 UNL1111111111 0.1581 54 H -4.6099 0.5495 -1.2230 H 1 UNL1111111111 0.1415 55 H -6.2931 2.2732 -0.1664 H 1 UNL1111111111 0.1099 56 H 3.8668 -1.9591 -0.3757 H 1 UNL1111111111 0.1507 57 H -7.1691 0.5341 1.5848 H 1 UNL1111111111 0.1297 58 H -6.4113 1.4167 -2.3434 H 1 UNL1111111111 0.3066 59 H 6.8497 -0.6129 -1.3408 H 1 UNL1111111111 0.1730 60 H 6.2373 -1.8160 -0.2137 H 1 UNL1111111111 0.1606 61 H -8.5555 -0.5752 -0.9454 H 1 UNL1111111111 0.1653 62 H -8.9846 -1.0161 0.7162 H 1 UNL1111111111 0.1373 63 H -7.3966 -1.4435 0.0638 H 1 UNL1111111111 0.1380 64 H -8.3867 2.6571 1.0759 H 1 UNL1111111111 0.1362 65 H -9.5659 1.3541 1.2678 H 1 UNL1111111111 0.1416 66 H -9.1364 1.9255 -0.3503 H 1 UNL1111111111 0.1611 67 H 6.5833 -0.2955 1.7382 H 1 UNL1111111111 0.1160 68 H 5.7044 3.1738 0.1820 H 1 UNL1111111111 0.1449 69 H 7.5516 1.9770 1.4272 H 1 UNL1111111111 0.1576 70 H 7.7044 1.7350 -0.3209 H 1 UNL1111111111 0.1661 71 H 4.3731 3.0289 -1.8925 H 1 UNL1111111111 0.1469 72 H 3.8274 1.4414 -2.5439 H 1 UNL1111111111 0.1576 73 H 8.9093 -0.1567 1.3477 H 1 UNL1111111111 0.3160 74 H 4.6115 1.0998 1.7414 H 1 UNL1111111111 0.3210 @BOND 1 1 19 1 2 1 58 1 3 2 27 1 4 2 73 1 5 3 28 1 6 3 74 1 7 4 5 1 8 4 6 1 9 4 9 1 10 4 12 1 11 5 7 1 12 5 10 1 13 5 31 1 14 6 8 1 15 6 11 1 16 6 32 1 17 7 8 1 18 7 33 1 19 7 34 1 20 8 35 1 21 8 36 1 22 9 13 1 23 9 37 1 24 9 38 1 25 10 15 1 26 10 16 1 27 10 39 1 28 11 14 1 29 11 17 2 30 12 40 1 31 12 41 1 32 12 42 1 33 13 14 1 34 13 43 1 35 13 44 1 36 14 45 1 37 14 46 1 38 15 18 1 39 15 47 1 40 15 48 1 41 16 49 1 42 16 50 1 43 16 51 1 44 17 20 1 45 17 52 1 46 18 19 1 47 18 53 1 48 18 54 1 49 19 21 1 50 19 55 1 51 20 22 2 52 20 56 1 53 21 24 1 54 21 25 1 55 21 57 1 56 22 23 1 57 22 26 1 58 23 27 1 59 23 59 1 60 23 60 1 61 24 61 1 62 24 62 1 63 24 63 1 64 25 64 1 65 25 65 1 66 25 66 1 67 26 28 1 68 26 30 2 69 27 29 1 70 27 67 1 71 28 29 1 72 28 68 1 73 29 69 1 74 29 70 1 75 30 71 1 76 30 72 1