@MOLECULE 25-hydroxycalciferol 74 76 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.9464 1.7222 -0.5559 O.3 1 UNL1111111111 -0.5836 2 O 7.3623 1.4146 -1.2340 O.3 1 UNL1111111111 -0.5606 3 C -0.2699 -1.7326 0.0374 C.3 1 UNL1111111111 0.0833 4 C -1.6704 -1.3536 -0.5220 C.3 1 UNL1111111111 -0.1392 5 C 0.6409 -1.3528 -1.1770 C.3 1 UNL1111111111 -0.1540 6 C -1.4089 -0.0671 -1.3586 C.3 1 UNL1111111111 -0.2772 7 C 0.1119 0.0196 -1.6119 C.3 1 UNL1111111111 -0.2777 8 C -0.0564 -3.2298 0.3038 C.3 1 UNL1111111111 -0.3013 9 C -2.7793 -1.1166 0.5218 C.3 1 UNL1111111111 -0.1020 10 C 2.0745 -1.5249 -0.8007 C.2 1 UNL1111111111 0.0421 11 C 0.0749 -0.9124 1.2849 C.3 1 UNL1111111111 -0.4586 12 C 1.4244 -3.5133 0.6118 C.3 1 UNL1111111111 -0.2523 13 C 2.3850 -2.9548 -0.4559 C.3 1 UNL1111111111 -0.2891 14 C -3.1554 -2.4058 1.2642 C.3 1 UNL1111111111 -0.4474 15 C -4.0011 -0.6028 -0.1864 C.2 1 UNL1111111111 -0.1692 16 C 2.9638 -0.5230 -0.7798 C.2 1 UNL1111111111 -0.2410 17 C -4.4873 0.6238 0.0184 C.2 1 UNL1111111111 -0.1842 18 C 4.3647 -0.6631 -0.4182 C.2 1 UNL1111111111 -0.1621 19 C -5.6945 1.1456 -0.6979 C.3 1 UNL1111111111 -0.1259 20 C 5.0433 0.2654 0.2763 C.2 1 UNL1111111111 -0.0312 21 C -6.8935 1.2658 0.2834 C.3 1 UNL1111111111 0.3479 22 C 6.4961 0.1010 0.6023 C.3 1 UNL1111111111 -0.3442 23 C -5.3670 2.4910 -1.3546 C.3 1 UNL1111111111 -0.4354 24 C 4.4471 1.5131 0.7716 C.2 1 UNL1111111111 0.0384 25 C 7.2938 1.3450 0.1714 C.3 1 UNL1111111111 0.1753 26 C 5.1942 2.7572 0.3880 C.3 1 UNL1111111111 -0.2797 27 C -7.2842 -0.1061 0.8492 C.3 1 UNL1111111111 -0.5160 28 C -6.6815 2.2813 1.4092 C.3 1 UNL1111111111 -0.5084 29 C 6.6818 2.6347 0.7391 C.3 1 UNL1111111111 -0.3264 30 C 3.3321 1.5403 1.5064 C.2 1 UNL1111111111 -0.3553 31 H -2.0050 -2.1661 -1.2060 H 1 UNL1111111111 0.1336 32 H 0.4282 -2.0709 -2.0143 H 1 UNL1111111111 0.1480 33 H -1.9715 -0.1048 -2.3032 H 1 UNL1111111111 0.1359 34 H -1.7646 0.8299 -0.8267 H 1 UNL1111111111 0.1429 35 H 0.3451 0.2344 -2.6647 H 1 UNL1111111111 0.1366 36 H 0.5623 0.8334 -1.0193 H 1 UNL1111111111 0.1432 37 H -0.3813 -3.8235 -0.5695 H 1 UNL1111111111 0.1367 38 H -0.6830 -3.5688 1.1477 H 1 UNL1111111111 0.1385 39 H -2.4235 -0.3657 1.2695 H 1 UNL1111111111 0.1441 40 H -0.1607 0.1485 1.1434 H 1 UNL1111111111 0.1498 41 H -0.4728 -1.2682 2.1624 H 1 UNL1111111111 0.1411 42 H 1.1459 -0.9700 1.5166 H 1 UNL1111111111 0.1542 43 H 1.5793 -4.6036 0.7091 H 1 UNL1111111111 0.1305 44 H 1.6852 -3.0811 1.5973 H 1 UNL1111111111 0.1410 45 H 2.3186 -3.5701 -1.3773 H 1 UNL1111111111 0.1478 46 H 3.4263 -3.0679 -0.0958 H 1 UNL1111111111 0.1461 47 H -4.0410 -2.2518 1.8915 H 1 UNL1111111111 0.1452 48 H -2.3435 -2.7376 1.9200 H 1 UNL1111111111 0.1440 49 H -3.3794 -3.2221 0.5698 H 1 UNL1111111111 0.1445 50 H -4.4573 -1.3030 -0.8823 H 1 UNL1111111111 0.1464 51 H 2.6571 0.4955 -1.0339 H 1 UNL1111111111 0.1631 52 H -4.0250 1.3230 0.7117 H 1 UNL1111111111 0.1453 53 H 4.8568 -1.5746 -0.7630 H 1 UNL1111111111 0.1521 54 H -6.0131 0.4377 -1.5071 H 1 UNL1111111111 0.1543 55 H 6.6175 -0.0656 1.6920 H 1 UNL1111111111 0.1598 56 H 6.9266 -0.7940 0.1096 H 1 UNL1111111111 0.1599 57 H -4.9844 3.2201 -0.6341 H 1 UNL1111111111 0.1400 58 H -6.2664 2.9219 -1.8165 H 1 UNL1111111111 0.1626 59 H -4.6130 2.3700 -2.1397 H 1 UNL1111111111 0.1423 60 H 8.3690 1.2525 0.4496 H 1 UNL1111111111 0.1346 61 H 5.0732 2.9379 -0.7012 H 1 UNL1111111111 0.1513 62 H 4.7660 3.6521 0.8812 H 1 UNL1111111111 0.1463 63 H -7.5919 -0.7834 0.0434 H 1 UNL1111111111 0.1606 64 H -6.4409 -0.5726 1.3710 H 1 UNL1111111111 0.1620 65 H -8.1162 -0.0343 1.5544 H 1 UNL1111111111 0.1463 66 H -6.5372 3.2893 1.0012 H 1 UNL1111111111 0.1621 67 H -7.5427 2.3231 2.0828 H 1 UNL1111111111 0.1456 68 H -5.8013 2.0319 2.0104 H 1 UNL1111111111 0.1570 69 H 7.2355 3.5068 0.3405 H 1 UNL1111111111 0.1534 70 H 6.8149 2.6562 1.8364 H 1 UNL1111111111 0.1470 71 H -8.7756 1.8215 -0.0591 H 1 UNL1111111111 0.3145 72 H 2.8862 2.4417 1.8907 H 1 UNL1111111111 0.1467 73 H 2.7834 0.6508 1.7774 H 1 UNL1111111111 0.1558 74 H 6.4678 1.3848 -1.6303 H 1 UNL1111111111 0.3220 @BOND 1 1 21 1 2 1 71 1 3 2 25 1 4 2 74 1 5 3 4 1 6 3 5 1 7 3 8 1 8 3 11 1 9 4 6 1 10 4 9 1 11 4 31 1 12 5 7 1 13 5 10 1 14 5 32 1 15 6 7 1 16 6 33 1 17 6 34 1 18 7 35 1 19 7 36 1 20 8 12 1 21 8 37 1 22 8 38 1 23 9 14 1 24 9 15 1 25 9 39 1 26 10 13 1 27 10 16 2 28 11 40 1 29 11 41 1 30 11 42 1 31 12 13 1 32 12 43 1 33 12 44 1 34 13 45 1 35 13 46 1 36 14 47 1 37 14 48 1 38 14 49 1 39 15 17 2 40 15 50 1 41 16 18 1 42 16 51 1 43 17 19 1 44 17 52 1 45 18 20 2 46 18 53 1 47 19 21 1 48 19 23 1 49 19 54 1 50 20 22 1 51 20 24 1 52 21 27 1 53 21 28 1 54 22 25 1 55 22 55 1 56 22 56 1 57 23 57 1 58 23 58 1 59 23 59 1 60 24 26 1 61 24 30 2 62 25 29 1 63 25 60 1 64 26 29 1 65 26 61 1 66 26 62 1 67 27 63 1 68 27 64 1 69 27 65 1 70 28 66 1 71 28 67 1 72 28 68 1 73 29 69 1 74 29 70 1 75 30 72 1 76 30 73 1