@MOLECULE 23,25,26-trihydroxycholecalciferol 75 77 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4996 1.0429 -1.2582 O.3 1 UNL1111111111 -0.5805 2 O 7.6112 -0.5250 0.5567 O.3 1 UNL1111111111 -0.5877 3 O 6.9376 2.0806 -1.7128 O.3 1 UNL1111111111 -0.5731 4 O -7.0065 1.6429 -2.1692 O.3 1 UNL1111111111 -0.5611 5 C 0.0595 -1.4565 -0.0997 C.3 1 UNL1111111111 0.0863 6 C 1.3047 -0.9186 0.6693 C.3 1 UNL1111111111 -0.1522 7 C -1.0895 -1.0265 0.8683 C.3 1 UNL1111111111 -0.1494 8 C 0.8185 0.4375 1.2561 C.3 1 UNL1111111111 -0.2801 9 C -0.7246 0.4103 1.2670 C.3 1 UNL1111111111 -0.2765 10 C 0.0144 -2.9862 -0.2686 C.3 1 UNL1111111111 -0.3027 11 C 2.5961 -0.7642 -0.1571 C.3 1 UNL1111111111 -0.0764 12 C -2.4212 -1.2815 0.2460 C.2 1 UNL1111111111 0.0497 13 C -0.0805 -0.7766 -1.4676 C.3 1 UNL1111111111 -0.4601 14 C -1.3804 -3.5723 0.0217 C.3 1 UNL1111111111 -0.2593 15 C -2.5288 -2.6375 -0.3901 C.3 1 UNL1111111111 -0.2856 16 C 3.6987 -0.1226 0.7136 C.3 1 UNL1111111111 -0.3587 17 C 3.0803 -2.1221 -0.6777 C.3 1 UNL1111111111 -0.4542 18 C -3.4274 -0.3943 0.2735 C.2 1 UNL1111111111 -0.2566 19 C 4.9142 0.2956 -0.1221 C.3 1 UNL1111111111 0.1747 20 C 5.8938 1.1484 0.7009 C.3 1 UNL1111111111 -0.4047 21 C -4.7364 -0.6163 -0.3120 C.2 1 UNL1111111111 -0.1615 22 C 7.3636 0.8577 0.3496 C.3 1 UNL1111111111 0.2915 23 C -5.8399 0.0461 0.0759 C.2 1 UNL1111111111 -0.0294 24 C 7.6962 1.0406 -1.1543 C.3 1 UNL1111111111 -0.0197 25 C 8.2985 1.6849 1.2334 C.3 1 UNL1111111111 -0.5131 26 C -7.1683 -0.1756 -0.5813 C.3 1 UNL1111111111 -0.3459 27 C -5.8669 1.0573 1.1411 C.2 1 UNL1111111111 0.0376 28 C -7.7522 1.1619 -1.0744 C.3 1 UNL1111111111 0.1754 29 C -6.4189 2.3853 0.7092 C.3 1 UNL1111111111 -0.2807 30 C -7.7903 2.2140 0.0449 C.3 1 UNL1111111111 -0.3248 31 C -5.4458 0.8164 2.3850 C.2 1 UNL1111111111 -0.3565 32 H 1.5164 -1.6153 1.5124 H 1 UNL1111111111 0.1331 33 H -1.0283 -1.6615 1.7937 H 1 UNL1111111111 0.1519 34 H 1.2167 0.5826 2.2715 H 1 UNL1111111111 0.1301 35 H 1.1782 1.2827 0.6482 H 1 UNL1111111111 0.1350 36 H -1.1350 0.6769 2.2522 H 1 UNL1111111111 0.1361 37 H -1.1359 1.1409 0.5499 H 1 UNL1111111111 0.1456 38 H 0.7537 -3.4669 0.3980 H 1 UNL1111111111 0.1373 39 H 0.3193 -3.2621 -1.2951 H 1 UNL1111111111 0.1419 40 H 2.3974 -0.0966 -1.0313 H 1 UNL1111111111 0.1498 41 H -0.0480 0.3151 -1.3786 H 1 UNL1111111111 0.1499 42 H 0.7198 -1.0775 -2.1516 H 1 UNL1111111111 0.1449 43 H -1.0323 -1.0304 -1.9459 H 1 UNL1111111111 0.1519 44 H -1.4875 -4.5408 -0.5015 H 1 UNL1111111111 0.1332 45 H -1.4690 -3.8043 1.1008 H 1 UNL1111111111 0.1354 46 H -3.4969 -3.1095 -0.1242 H 1 UNL1111111111 0.1500 47 H -2.5428 -2.5257 -1.4949 H 1 UNL1111111111 0.1554 48 H 4.0158 -0.8366 1.4966 H 1 UNL1111111111 0.1523 49 H 3.2987 0.7557 1.2518 H 1 UNL1111111111 0.1435 50 H 2.3608 -2.5607 -1.3773 H 1 UNL1111111111 0.1468 51 H 4.0270 -2.0234 -1.2234 H 1 UNL1111111111 0.1520 52 H 3.2375 -2.8373 0.1351 H 1 UNL1111111111 0.1402 53 H -3.2994 0.5719 0.7678 H 1 UNL1111111111 0.1631 54 H 5.4200 -0.5809 -0.5935 H 1 UNL1111111111 0.1637 55 H 5.6900 2.2258 0.5337 H 1 UNL1111111111 0.1713 56 H 5.7387 0.9792 1.7817 H 1 UNL1111111111 0.1502 57 H -4.7868 -1.3521 -1.1179 H 1 UNL1111111111 0.1503 58 H 3.8699 1.7500 -1.0154 H 1 UNL1111111111 0.3215 59 H 7.5206 0.0996 -1.7091 H 1 UNL1111111111 0.1351 60 H 8.7414 1.3613 -1.3080 H 1 UNL1111111111 0.1426 61 H 8.2793 2.7416 0.9346 H 1 UNL1111111111 0.1693 62 H 9.3351 1.3372 1.1371 H 1 UNL1111111111 0.1622 63 H 8.0311 1.6333 2.2921 H 1 UNL1111111111 0.1449 64 H -7.8674 -0.6504 0.1347 H 1 UNL1111111111 0.1599 65 H -7.0897 -0.8754 -1.4374 H 1 UNL1111111111 0.1602 66 H -8.7604 1.0195 -1.5271 H 1 UNL1111111111 0.1349 67 H 7.6039 -0.7533 1.5021 H 1 UNL1111111111 0.3191 68 H -6.5006 3.0864 1.5626 H 1 UNL1111111111 0.1461 69 H -5.7104 2.8660 0.0014 H 1 UNL1111111111 0.1521 70 H -8.1270 3.1808 -0.3773 H 1 UNL1111111111 0.1541 71 H -8.5437 1.9242 0.8005 H 1 UNL1111111111 0.1470 72 H 5.9858 1.8141 -1.7481 H 1 UNL1111111111 0.3465 73 H -5.4726 1.5412 3.1802 H 1 UNL1111111111 0.1457 74 H -5.0436 -0.1360 2.6960 H 1 UNL1111111111 0.1565 75 H -6.0516 1.6783 -1.9547 H 1 UNL1111111111 0.3225 @BOND 1 1 19 1 2 1 58 1 3 2 22 1 4 2 67 1 5 3 24 1 6 3 72 1 7 4 28 1 8 4 75 1 9 5 6 1 10 5 7 1 11 5 10 1 12 5 13 1 13 6 8 1 14 6 11 1 15 6 32 1 16 7 9 1 17 7 12 1 18 7 33 1 19 8 9 1 20 8 34 1 21 8 35 1 22 9 36 1 23 9 37 1 24 10 14 1 25 10 38 1 26 10 39 1 27 11 16 1 28 11 17 1 29 11 40 1 30 12 15 1 31 12 18 2 32 13 41 1 33 13 42 1 34 13 43 1 35 14 15 1 36 14 44 1 37 14 45 1 38 15 46 1 39 15 47 1 40 16 19 1 41 16 48 1 42 16 49 1 43 17 50 1 44 17 51 1 45 17 52 1 46 18 21 1 47 18 53 1 48 19 20 1 49 19 54 1 50 20 22 1 51 20 55 1 52 20 56 1 53 21 23 2 54 21 57 1 55 22 24 1 56 22 25 1 57 23 26 1 58 23 27 1 59 24 59 1 60 24 60 1 61 25 61 1 62 25 62 1 63 25 63 1 64 26 28 1 65 26 64 1 66 26 65 1 67 27 29 1 68 27 31 2 69 28 30 1 70 28 66 1 71 29 30 1 72 29 68 1 73 29 69 1 74 30 70 1 75 30 71 1 76 31 73 1 77 31 74 1