@MOLECULE (2beta,3beta,5beta,22r,25s)-2,3,14,20,22-pentahydroxy-26-iodocholest-7-en-6-one 77 80 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.8570 -0.4291 -0.1963 C.3 1 UNL1 -0.1540 2 C -2.7968 0.8034 0.5215 C.3 1 UNL1 0.2591 3 C -6.2736 -0.3201 -0.8325 C.3 1 UNL1 0.0818 4 C -1.9059 -0.0263 -0.4681 C.3 1 UNL1 0.0235 5 C -7.0647 0.8570 -0.2109 C.3 1 UNL1 -0.2311 6 C -0.5171 0.1032 0.2151 C.3 1 UNL1 -0.1953 7 C 0.7554 -0.2248 -0.5963 C.3 1 UNL1 0.2625 8 C -7.3820 -1.8427 0.8875 C.3 1 UNL1 0.0925 9 C -8.1081 -0.6375 1.5276 C.3 1 UNL1 0.1044 10 C 1.9822 -0.3641 0.3686 C.3 1 UNL1 0.1304 11 C 5.8325 -0.6015 -0.1142 C.3 1 UNL1 -0.0848 12 C 3.3058 -0.5175 -0.3930 C.3 1 UNL1 -0.3175 13 C 4.4653 -0.6211 0.6027 C.3 1 UNL1 -0.2836 14 C 6.9085 -0.3507 0.9487 C.3 1 UNL1 -0.2916 15 C -6.1966 -0.0736 -2.3492 C.3 1 UNL1 -0.4712 16 C -1.9340 0.6220 -1.8549 C.3 1 UNL1 -0.4649 17 C 0.6193 -1.4961 -1.4355 C.3 1 UNL1 -0.5130 18 C 6.0697 -1.9245 -0.8475 C.3 1 UNL1 -0.4548 19 H -2.1450 0.0830 2.2636 H 1 UNL1 0.3247 20 H 0.4377 1.0507 -2.0900 H 1 UNL1 0.3278 21 H -8.4761 -3.2405 1.7931 H 1 UNL1 0.3179 22 H -9.6944 -1.3040 0.5477 H 1 UNL1 0.3316 23 H 2.2029 1.5726 0.6648 H 1 UNL1 0.3310 24 O -6.8219 3.1608 -0.7778 O.2 1 UNL1 -0.4507 25 C -3.9538 -1.3889 -1.0028 C.3 1 UNL1 -0.2639 26 C -2.5031 -1.4362 -0.4957 C.3 1 UNL1 -0.2935 27 C -1.9651 2.0564 0.8159 C.3 1 UNL1 -0.3428 28 C -7.0712 -1.6175 -0.5941 C.3 1 UNL1 -0.3199 29 C -0.5044 1.5645 0.7499 C.3 1 UNL1 -0.2681 30 C -7.3426 0.6655 1.2839 C.3 1 UNL1 -0.3009 31 O -2.9678 0.0777 1.7358 O.3 1 UNL1 -0.5712 32 O 1.1301 0.8520 -1.4300 O.3 1 UNL1 -0.5837 33 O -8.2801 -2.9451 0.8838 O.3 1 UNL1 -0.5697 34 O -9.3932 -0.4662 0.9643 O.3 1 UNL1 -0.5532 35 O 2.0541 0.7651 1.2058 O.3 1 UNL1 -0.5599 36 C -6.2873 2.1452 -0.4058 C.2 1 UNL1 0.4771 37 C -4.8531 2.0830 -0.0778 C.2 1 UNL1 -0.3520 38 C -4.2144 0.9132 0.0273 C.2 1 UNL1 0.0785 39 I 8.8473 0.1436 0.1193 I 1 UNL1 -0.0880 40 H -4.9685 -0.8741 0.8355 H 1 UNL1 0.1755 41 H -8.0559 0.9412 -0.7324 H 1 UNL1 0.1885 42 H -0.5109 -0.5968 1.0880 H 1 UNL1 0.1446 43 H -4.3856 -2.4076 -0.9619 H 1 UNL1 0.1393 44 H -3.9501 -1.1066 -2.0724 H 1 UNL1 0.1457 45 H -4.3779 3.0454 0.0982 H 1 UNL1 0.1797 46 H -1.9100 -2.1120 -1.1347 H 1 UNL1 0.1370 47 H -2.4773 -1.8789 0.5204 H 1 UNL1 0.1555 48 H -2.1533 2.8527 0.0772 H 1 UNL1 0.1581 49 H -2.2161 2.4868 1.7992 H 1 UNL1 0.1591 50 H -8.0262 -1.5792 -1.1603 H 1 UNL1 0.1678 51 H -6.5327 -2.4939 -0.9996 H 1 UNL1 0.1530 52 H -0.0207 1.6069 1.7410 H 1 UNL1 0.1551 53 H 0.0962 2.2185 0.0946 H 1 UNL1 0.1554 54 H -6.4057 0.6767 1.8719 H 1 UNL1 0.1539 55 H -7.9539 1.5170 1.6554 H 1 UNL1 0.1710 56 H -5.8590 -0.9601 -2.8951 H 1 UNL1 0.1475 57 H -7.1778 0.1962 -2.7606 H 1 UNL1 0.1577 58 H -5.5123 0.7501 -2.5854 H 1 UNL1 0.1548 59 H -6.4762 -2.1219 1.4662 H 1 UNL1 0.1219 60 H -1.4247 1.5941 -1.8568 H 1 UNL1 0.1516 61 H -1.4700 -0.0179 -2.6123 H 1 UNL1 0.1443 62 H -2.9630 0.8133 -2.1910 H 1 UNL1 0.1627 63 H -8.2782 -0.8063 2.6155 H 1 UNL1 0.1206 64 H 1.8169 -1.1959 1.0877 H 1 UNL1 0.1384 65 H 1.5105 -1.6526 -2.0578 H 1 UNL1 0.1645 66 H 0.4860 -2.3824 -0.8069 H 1 UNL1 0.1572 67 H -0.2295 -1.4445 -2.1264 H 1 UNL1 0.1595 68 H 3.2776 -1.4071 -1.0471 H 1 UNL1 0.1461 69 H 3.4480 0.3487 -1.0708 H 1 UNL1 0.1639 70 H 4.3664 -1.5392 1.2101 H 1 UNL1 0.1408 71 H 4.3986 0.2211 1.3230 H 1 UNL1 0.1568 72 H 5.8264 0.2321 -0.8592 H 1 UNL1 0.1478 73 H 6.6395 0.4992 1.5971 H 1 UNL1 0.1578 74 H 7.0596 -1.2375 1.5830 H 1 UNL1 0.1571 75 H 6.1485 -2.7668 -0.1519 H 1 UNL1 0.1461 76 H 5.2490 -2.1475 -1.5394 H 1 UNL1 0.1480 77 H 6.9873 -1.9059 -1.4462 H 1 UNL1 0.1520 @BOND 1 56 15 1 2 57 15 1 3 61 16 1 4 58 15 1 5 15 3 1 6 62 16 1 7 67 17 1 8 20 32 1 9 44 25 1 10 65 17 1 11 60 16 1 12 16 4 1 13 76 18 1 14 77 18 1 15 17 66 1 16 17 7 1 17 32 7 1 18 50 28 1 19 46 26 1 20 69 12 1 21 68 12 1 22 25 43 1 23 25 26 1 24 25 1 1 25 51 28 1 26 72 11 1 27 18 75 1 28 18 11 1 29 3 28 1 30 3 5 1 31 3 1 1 32 24 36 2 33 41 5 1 34 7 6 1 35 7 10 1 36 28 8 1 37 26 4 1 38 26 47 1 39 4 6 1 40 4 2 1 41 36 5 1 42 36 37 1 43 12 10 1 44 12 13 1 45 5 30 1 46 1 38 1 47 1 40 1 48 11 13 1 49 11 14 1 50 37 38 2 51 37 45 1 52 38 2 1 53 48 27 1 54 53 29 1 55 39 14 1 56 6 29 1 57 6 42 1 58 10 64 1 59 10 35 1 60 2 27 1 61 2 31 1 62 22 34 1 63 13 70 1 64 13 71 1 65 23 35 1 66 29 27 1 67 29 52 1 68 27 49 1 69 33 8 1 70 33 21 1 71 8 59 1 72 8 9 1 73 14 74 1 74 14 73 1 75 34 9 1 76 30 9 1 77 30 55 1 78 30 54 1 79 9 63 1 80 31 19 1