@MOLECULE 1-alpha,25-dihydroxyvitamin d2 75 77 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.3645 1.8469 -0.2952 O.3 1 UNL1111111111 -0.5779 2 O 8.3897 0.5115 1.0663 O.3 1 UNL1111111111 -0.5710 3 O 4.5218 2.4525 1.3480 O.3 1 UNL1111111111 -0.5503 4 C -0.6208 -1.7391 0.0325 C.3 1 UNL1111111111 0.0846 5 C -1.9850 -1.2454 -0.5279 C.3 1 UNL1111111111 -0.1412 6 C 0.3399 -1.2983 -1.1204 C.3 1 UNL1111111111 -0.1586 7 C -1.6408 0.0959 -1.2394 C.3 1 UNL1111111111 -0.2770 8 C -0.1094 0.1335 -1.4381 C.3 1 UNL1111111111 -0.2756 9 C -0.4893 -3.2633 0.1690 C.3 1 UNL1111111111 -0.3024 10 C -3.1145 -1.0472 0.5000 C.3 1 UNL1111111111 -0.1007 11 C 1.7546 -1.5842 -0.7400 C.2 1 UNL1111111111 0.0530 12 C -0.2734 -1.0501 1.3555 C.3 1 UNL1111111111 -0.4573 13 C 0.9693 -3.6523 0.4662 C.3 1 UNL1111111111 -0.2522 14 C 1.9728 -3.0578 -0.5409 C.3 1 UNL1111111111 -0.2920 15 C -3.5632 -2.3744 1.1267 C.3 1 UNL1111111111 -0.4462 16 C -4.2964 -0.4371 -0.2007 C.2 1 UNL1111111111 -0.1745 17 C 2.6967 -0.6361 -0.6216 C.2 1 UNL1111111111 -0.2524 18 C -4.8392 0.7223 0.1779 C.2 1 UNL1111111111 -0.1755 19 C 4.0853 -0.8739 -0.2811 C.2 1 UNL1111111111 -0.1470 20 C -6.0172 1.3314 -0.5170 C.3 1 UNL1111111111 -0.1610 21 C 5.0485 0.0602 -0.3710 C.2 1 UNL1111111111 -0.0404 22 C -7.2988 1.1681 0.3538 C.3 1 UNL1111111111 0.3483 23 C 6.4717 -0.2383 -0.0161 C.3 1 UNL1111111111 -0.3157 24 C -5.7380 2.8068 -0.8206 C.3 1 UNL1111111111 -0.4361 25 C 4.8326 1.4419 -0.8116 C.2 1 UNL1111111111 -0.0424 26 C 6.9990 0.7867 1.0026 C.3 1 UNL1111111111 0.1796 27 C 5.3094 2.4802 0.1773 C.3 1 UNL1111111111 0.1599 28 C 6.7826 2.2331 0.5383 C.3 1 UNL1111111111 -0.3985 29 C -7.2138 1.8502 1.7184 C.3 1 UNL1111111111 -0.4712 30 C -7.6696 -0.3146 0.4902 C.3 1 UNL1111111111 -0.5162 31 C 4.3002 1.7728 -1.9890 C.2 1 UNL1111111111 -0.3078 32 H -2.3335 -1.9787 -1.2906 H 1 UNL1111111111 0.1329 33 H 0.1099 -1.9234 -2.0259 H 1 UNL1111111111 0.1480 34 H -1.9755 0.9585 -0.6408 H 1 UNL1111111111 0.1439 35 H -2.1720 0.1667 -2.2001 H 1 UNL1111111111 0.1343 36 H 0.1689 0.4350 -2.4580 H 1 UNL1111111111 0.1357 37 H 0.3567 0.8654 -0.7571 H 1 UNL1111111111 0.1450 38 H -0.8322 -3.7609 -0.7560 H 1 UNL1111111111 0.1369 39 H -1.1457 -3.6399 0.9736 H 1 UNL1111111111 0.1398 40 H -2.7554 -0.3707 1.3141 H 1 UNL1111111111 0.1455 41 H -0.4644 0.0283 1.3078 H 1 UNL1111111111 0.1516 42 H -0.8559 -1.4597 2.1860 H 1 UNL1111111111 0.1409 43 H 0.7886 -1.1709 1.6030 H 1 UNL1111111111 0.1546 44 H 1.0644 -4.7539 0.4715 H 1 UNL1111111111 0.1312 45 H 1.2380 -3.3195 1.4875 H 1 UNL1111111111 0.1415 46 H 1.8728 -3.5735 -1.5189 H 1 UNL1111111111 0.1495 47 H 3.0029 -3.2784 -0.1992 H 1 UNL1111111111 0.1453 48 H -3.7851 -3.1273 0.3636 H 1 UNL1111111111 0.1438 49 H -2.7905 -2.7830 1.7867 H 1 UNL1111111111 0.1446 50 H -4.4688 -2.2361 1.7288 H 1 UNL1111111111 0.1460 51 H -4.6790 -1.0148 -1.0385 H 1 UNL1111111111 0.1439 52 H 2.4326 0.4128 -0.7924 H 1 UNL1111111111 0.1667 53 H -4.4512 1.2980 1.0162 H 1 UNL1111111111 0.1483 54 H 4.3320 -1.8795 0.0701 H 1 UNL1111111111 0.1499 55 H -6.2055 0.8092 -1.4886 H 1 UNL1111111111 0.1376 56 H 6.6054 -1.2613 0.3865 H 1 UNL1111111111 0.1599 57 H 7.1079 -0.2077 -0.9290 H 1 UNL1111111111 0.1746 58 H -5.4343 3.3581 0.0761 H 1 UNL1111111111 0.1459 59 H -4.9385 2.9132 -1.5612 H 1 UNL1111111111 0.1422 60 H -6.6352 3.3033 -1.2138 H 1 UNL1111111111 0.1580 61 H 6.5667 0.6152 2.0127 H 1 UNL1111111111 0.1159 62 H 5.1526 3.5241 -0.1821 H 1 UNL1111111111 0.1452 63 H 7.4261 2.4434 -0.3374 H 1 UNL1111111111 0.1664 64 H 7.0902 2.9417 1.3290 H 1 UNL1111111111 0.1573 65 H -8.1678 1.7615 2.2538 H 1 UNL1111111111 0.1592 66 H -6.4275 1.4111 2.3384 H 1 UNL1111111111 0.1508 67 H -7.0153 2.9237 1.6097 H 1 UNL1111111111 0.1610 68 H -7.7831 -0.7998 -0.4831 H 1 UNL1111111111 0.1458 69 H -6.9005 -0.8632 1.0454 H 1 UNL1111111111 0.1614 70 H -8.6186 -0.4270 1.0275 H 1 UNL1111111111 0.1609 71 H -8.5613 1.4544 -1.1629 H 1 UNL1111111111 0.3116 72 H 4.1541 2.7888 -2.3196 H 1 UNL1111111111 0.1473 73 H 3.9705 1.0419 -2.7140 H 1 UNL1111111111 0.1575 74 H 8.8416 1.1271 1.6707 H 1 UNL1111111111 0.3158 75 H 4.3420 1.5343 1.6357 H 1 UNL1111111111 0.3214 @BOND 1 1 22 1 2 1 71 1 3 2 26 1 4 2 74 1 5 3 27 1 6 3 75 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 32 1 14 6 8 1 15 6 11 1 16 6 33 1 17 7 8 1 18 7 34 1 19 7 35 1 20 8 36 1 21 8 37 1 22 9 13 1 23 9 38 1 24 9 39 1 25 10 15 1 26 10 16 1 27 10 40 1 28 11 14 1 29 11 17 2 30 12 41 1 31 12 42 1 32 12 43 1 33 13 14 1 34 13 44 1 35 13 45 1 36 14 46 1 37 14 47 1 38 15 48 1 39 15 49 1 40 15 50 1 41 16 18 2 42 16 51 1 43 17 19 1 44 17 52 1 45 18 20 1 46 18 53 1 47 19 21 2 48 19 54 1 49 20 22 1 50 20 24 1 51 20 55 1 52 21 23 1 53 21 25 1 54 22 29 1 55 22 30 1 56 23 26 1 57 23 56 1 58 23 57 1 59 24 58 1 60 24 59 1 61 24 60 1 62 25 27 1 63 25 31 2 64 26 28 1 65 26 61 1 66 27 28 1 67 27 62 1 68 28 63 1 69 28 64 1 70 29 65 1 71 29 66 1 72 29 67 1 73 30 68 1 74 30 69 1 75 30 70 1 76 31 72 1 77 31 73 1