@MOLECULE p-azidophenacyl 3alpha-hydroxy-5beta-cholan-24-oate 84 88 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -8.3813 0.5760 0.8908 O.3 1 UNL1 -0.5771 2 O 3.5694 -3.2496 -0.7593 O.3 1 UNL1 -0.4015 3 O 3.9369 -3.5228 1.4419 O.2 1 UNL1 -0.5026 4 O 2.6964 -0.9194 0.1589 O.2 1 UNL1 -0.4192 5 N 6.8091 3.9063 -0.4186 N.2 1 UNL1 -0.4298 6 N 6.6086 4.9357 0.2632 N.2 1 UNL1 0.4322 7 N 6.6252 5.9570 0.7550 N.2 1 UNL1 -0.1588 8 C -1.4837 -1.3381 -0.1739 C.3 1 UNL1 0.0793 9 C -2.0800 -0.4935 0.9950 C.3 1 UNL1 -0.1438 10 C -2.7481 0.7839 0.4845 C.3 1 UNL1 -0.1199 11 C -3.9332 0.3584 -0.4220 C.3 1 UNL1 -0.1306 12 C -4.6950 1.5969 -0.9585 C.3 1 UNL1 0.0692 13 C -0.7669 -2.4650 0.6342 C.3 1 UNL1 -0.1405 14 C -2.6743 -1.7899 -1.0314 C.3 1 UNL1 -0.2977 15 C -5.1852 2.4695 0.2327 C.3 1 UNL1 -0.1088 16 C -3.4494 -0.5675 -1.5553 C.3 1 UNL1 -0.2786 17 C -0.9058 -0.3530 1.9710 C.3 1 UNL1 -0.2748 18 C -3.2518 1.6330 1.6606 C.3 1 UNL1 -0.2814 19 C -0.1571 -1.7000 1.8474 C.3 1 UNL1 -0.2849 20 C -4.0176 2.8588 1.1560 C.3 1 UNL1 -0.2815 21 C -5.9272 1.1838 -1.8039 C.3 1 UNL1 -0.2969 22 C -0.4724 -0.5619 -1.0235 C.3 1 UNL1 -0.4629 23 C 0.3059 -3.2738 -0.1180 C.3 1 UNL1 -0.1031 24 C -6.2813 1.7691 1.0537 C.3 1 UNL1 -0.3525 25 C -3.8007 2.4565 -1.8728 C.3 1 UNL1 -0.4682 26 C -7.0004 0.4654 -0.9882 C.3 1 UNL1 -0.2997 27 C -7.4590 1.3719 0.1581 C.3 1 UNL1 0.1673 28 C 0.9239 -4.3277 0.8287 C.3 1 UNL1 -0.2680 29 C -0.2831 -3.9800 -1.3447 C.3 1 UNL1 -0.4519 30 C 2.2587 -4.8699 0.2984 C.3 1 UNL1 -0.3486 31 C 3.3218 -3.8276 0.4559 C.2 1 UNL1 0.6179 32 C 4.4860 -2.1725 -0.7811 C.3 1 UNL1 -0.1299 33 C 3.8204 -0.9064 -0.2766 C.2 1 UNL1 0.4436 34 C 4.6101 0.3459 -0.3182 C.ar 1 UNL1 -0.2016 35 C 5.7051 0.5137 -1.1710 C.ar 1 UNL1 -0.0654 36 C 4.2169 1.3862 0.5268 C.ar 1 UNL1 -0.0122 37 C 6.4104 1.7075 -1.1806 C.ar 1 UNL1 -0.2018 38 C 4.9158 2.5896 0.5375 C.ar 1 UNL1 -0.2868 39 C 6.0130 2.7474 -0.3190 C.ar 1 UNL1 0.2228 40 H -2.8678 -1.1088 1.5001 H 1 UNL1 0.1352 41 H -2.0195 1.3830 -0.1062 H 1 UNL1 0.1404 42 H -4.6477 -0.2278 0.2085 H 1 UNL1 0.1422 43 H -1.5418 -3.1735 1.0029 H 1 UNL1 0.1297 44 H -3.3460 -2.4383 -0.4406 H 1 UNL1 0.1361 45 H -2.3362 -2.4024 -1.8849 H 1 UNL1 0.1362 46 H -5.6208 3.4070 -0.1919 H 1 UNL1 0.1276 47 H -2.8129 -0.0025 -2.2603 H 1 UNL1 0.1397 48 H -4.3187 -0.9200 -2.1412 H 1 UNL1 0.1329 49 H -1.2427 -0.1657 2.9998 H 1 UNL1 0.1282 50 H -0.2526 0.4895 1.6936 H 1 UNL1 0.1387 51 H -2.3968 1.9535 2.2845 H 1 UNL1 0.1350 52 H -3.8951 1.0247 2.3228 H 1 UNL1 0.1377 53 H 0.9219 -1.5221 1.6948 H 1 UNL1 0.1553 54 H -0.2539 -2.2915 2.7683 H 1 UNL1 0.1268 55 H -4.3967 3.4450 2.0132 H 1 UNL1 0.1312 56 H -3.3276 3.5341 0.6155 H 1 UNL1 0.1367 57 H -5.6063 0.5437 -2.6463 H 1 UNL1 0.1411 58 H -6.3636 2.0874 -2.2721 H 1 UNL1 0.1369 59 H 0.4182 -0.2967 -0.4373 H 1 UNL1 0.1639 60 H -0.1321 -1.1537 -1.8787 H 1 UNL1 0.1403 61 H -0.8917 0.3692 -1.4155 H 1 UNL1 0.1424 62 H 1.1146 -2.5753 -0.4535 H 1 UNL1 0.1655 63 H -6.6208 2.4309 1.8691 H 1 UNL1 0.1342 64 H -5.8765 0.8642 1.5483 H 1 UNL1 0.1624 65 H -4.3015 3.3848 -2.1645 H 1 UNL1 0.1403 66 H -3.5382 1.9218 -2.7913 H 1 UNL1 0.1447 67 H -2.8633 2.7315 -1.3781 H 1 UNL1 0.1497 68 H -7.8641 0.1931 -1.6228 H 1 UNL1 0.1474 69 H -6.6239 -0.4929 -0.5811 H 1 UNL1 0.1586 70 H -8.0112 2.2610 -0.2158 H 1 UNL1 0.1091 71 H 0.2136 -5.1642 0.9698 H 1 UNL1 0.1462 72 H 1.0806 -3.8973 1.8381 H 1 UNL1 0.1558 73 H -1.1702 -4.5663 -1.0850 H 1 UNL1 0.1424 74 H 0.4429 -4.6564 -1.8068 H 1 UNL1 0.1369 75 H -0.5733 -3.2556 -2.1151 H 1 UNL1 0.1470 76 H -8.6233 1.0035 1.7299 H 1 UNL1 0.3116 77 H 2.5561 -5.7777 0.8652 H 1 UNL1 0.1712 78 H 2.1561 -5.1842 -0.7618 H 1 UNL1 0.1764 79 H 4.7499 -2.1067 -1.8546 H 1 UNL1 0.1649 80 H 5.3878 -2.4122 -0.1819 H 1 UNL1 0.1694 81 H 6.0146 -0.2880 -1.8429 H 1 UNL1 0.1545 82 H 3.3494 1.2496 1.1839 H 1 UNL1 0.1809 83 H 7.2639 1.8515 -1.8437 H 1 UNL1 0.1808 84 H 4.6037 3.3883 1.2037 H 1 UNL1 0.1644 @BOND 1 66 25 1 2 57 21 1 3 58 21 1 4 47 16 1 5 65 25 1 6 48 16 1 7 75 29 1 8 45 14 1 9 60 22 1 10 25 67 1 11 25 12 1 12 79 32 1 13 83 37 1 14 81 35 1 15 74 29 1 16 21 26 1 17 21 12 1 18 68 26 1 19 16 14 1 20 16 11 1 21 61 22 1 22 29 73 1 23 29 23 1 24 37 35 ar 25 37 39 ar 26 35 34 ar 27 14 44 1 28 14 8 1 29 22 59 1 30 22 8 1 31 26 69 1 32 26 27 1 33 12 11 1 34 12 15 1 35 32 2 1 36 32 33 1 37 32 80 1 38 78 30 1 39 2 31 1 40 62 23 1 41 11 42 1 42 11 10 1 43 5 39 1 44 5 6 2 45 39 38 ar 46 34 33 1 47 34 36 ar 48 33 4 2 49 70 27 1 50 46 15 1 51 8 13 1 52 8 9 1 53 23 13 1 54 23 28 1 55 41 10 1 56 27 1 1 57 27 24 1 58 15 24 1 59 15 20 1 60 6 7 2 61 30 31 1 62 30 28 1 63 30 77 1 64 31 3 2 65 10 9 1 66 10 18 1 67 36 38 ar 68 36 82 1 69 38 84 1 70 56 20 1 71 13 43 1 72 13 19 1 73 28 71 1 74 28 72 1 75 1 76 1 76 9 40 1 77 9 17 1 78 24 64 1 79 24 63 1 80 20 18 1 81 20 55 1 82 18 51 1 83 18 52 1 84 50 17 1 85 53 19 1 86 19 17 1 87 19 54 1 88 17 49 1