@MOLECULE (3beta)-19-(~125~i)iodocholest-5-en-3-ol 74 77 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I -2.8767 -2.2169 0.0587 I 1 UNL1 -0.0871 2 C 0.7349 1.1051 -0.9650 C.3 1 UNL1 -0.1443 3 C -0.7225 0.6364 -0.9458 C.3 1 UNL1 -0.1179 4 C -1.3983 1.2679 0.2937 C.3 1 UNL1 -0.1328 5 C 1.5176 0.6212 0.2937 C.3 1 UNL1 0.0752 6 C -2.9190 0.9305 0.4074 C.3 1 UNL1 0.0444 7 C 2.9566 1.1021 -0.0691 C.3 1 UNL1 -0.1455 8 C 4.1172 0.4513 0.7073 C.3 1 UNL1 -0.0901 9 C -5.6482 2.0411 -0.1136 C.3 1 UNL1 0.1771 10 C -3.2325 -0.3814 1.1481 C.3 1 UNL1 -0.2911 11 C 5.4679 0.9981 0.1922 C.3 1 UNL1 -0.2914 12 C 6.6264 0.0616 0.5606 C.3 1 UNL1 -0.2685 13 C 7.9099 0.4798 -0.1679 C.3 1 UNL1 -0.2893 14 C 1.4923 -0.9003 0.4743 C.3 1 UNL1 -0.4578 15 C 4.0043 0.7245 2.2126 C.3 1 UNL1 -0.4532 16 C 8.8535 -1.8552 -0.4569 C.3 1 UNL1 -0.4530 17 C 10.3858 0.1306 -0.4021 C.3 1 UNL1 -0.4579 18 H -7.5033 1.7680 -0.7795 H 1 UNL1 0.3150 19 C -0.6241 0.9313 1.5826 C.3 1 UNL1 -0.2809 20 C 1.6149 0.6483 -2.1344 C.3 1 UNL1 -0.2797 21 C 0.8647 1.3155 1.4972 C.3 1 UNL1 -0.2955 22 C -1.4393 1.0991 -2.2234 C.3 1 UNL1 -0.2879 23 C 3.0556 0.8094 -1.5979 C.3 1 UNL1 -0.2791 24 C -3.5490 2.0805 1.2600 C.3 1 UNL1 -0.2882 25 C -5.0816 0.8776 -0.9429 C.3 1 UNL1 -0.3517 26 C -5.0757 2.0476 1.3076 C.3 1 UNL1 -0.3033 27 O -7.0437 1.8622 0.0733 O.3 1 UNL1 -0.5737 28 C 9.0837 -0.4658 0.1505 C.3 1 UNL1 -0.0600 29 C -2.9196 1.0045 -2.1065 C.2 1 UNL1 -0.1677 30 C -3.5833 0.9396 -0.9472 C.2 1 UNL1 -0.0343 31 H 0.7331 2.2252 -0.9602 H 1 UNL1 0.1349 32 H -0.7513 -0.4707 -0.8943 H 1 UNL1 0.1517 33 H -1.3307 2.3792 0.1468 H 1 UNL1 0.1429 34 H 3.0075 2.2019 0.0927 H 1 UNL1 0.1313 35 H -1.0832 1.4555 2.4413 H 1 UNL1 0.1325 36 H -0.6960 -0.1503 1.8036 H 1 UNL1 0.1435 37 H 1.4052 -0.3979 -2.4092 H 1 UNL1 0.1407 38 H 1.4450 1.2494 -3.0383 H 1 UNL1 0.1306 39 H 1.3716 1.0338 2.4368 H 1 UNL1 0.1407 40 H 0.9726 2.4116 1.4141 H 1 UNL1 0.1364 41 H -1.1615 2.1491 -2.4606 H 1 UNL1 0.1508 42 H -1.0793 0.4967 -3.0832 H 1 UNL1 0.1500 43 H 3.5775 1.6286 -2.1133 H 1 UNL1 0.1298 44 H 3.6397 -0.1052 -1.7858 H 1 UNL1 0.1384 45 H 4.0906 -0.6516 0.5378 H 1 UNL1 0.1377 46 H -3.4459 1.0078 -3.0609 H 1 UNL1 0.1451 47 H 2.0116 -1.4100 -0.3446 H 1 UNL1 0.1489 48 H 1.9745 -1.1968 1.4113 H 1 UNL1 0.1433 49 H 0.4713 -1.2959 0.4971 H 1 UNL1 0.1506 50 H -3.1425 2.0447 2.2876 H 1 UNL1 0.1429 51 H -3.2227 3.0525 0.8387 H 1 UNL1 0.1491 52 H -4.3049 -0.4207 1.4130 H 1 UNL1 0.1654 53 H -2.6545 -0.4653 2.0807 H 1 UNL1 0.1589 54 H -5.4362 -0.0866 -0.5232 H 1 UNL1 0.1678 55 H -5.4928 0.9060 -1.9702 H 1 UNL1 0.1463 56 H -5.4660 2.9234 1.8624 H 1 UNL1 0.1548 57 H -5.4527 1.1691 1.8659 H 1 UNL1 0.1553 58 H -5.4920 3.0159 -0.6248 H 1 UNL1 0.1160 59 H 5.4392 1.1229 -0.9059 H 1 UNL1 0.1388 60 H 5.6474 2.0088 0.6000 H 1 UNL1 0.1378 61 H 3.1615 0.1834 2.6561 H 1 UNL1 0.1427 62 H 4.9083 0.4036 2.7423 H 1 UNL1 0.1442 63 H 3.8653 1.7910 2.4178 H 1 UNL1 0.1419 64 H 6.7909 0.0646 1.6533 H 1 UNL1 0.1345 65 H 6.3649 -0.9805 0.2962 H 1 UNL1 0.1379 66 H 7.7364 0.5036 -1.2596 H 1 UNL1 0.1386 67 H 8.1780 1.5142 0.1177 H 1 UNL1 0.1352 68 H 9.1763 -0.5668 1.2582 H 1 UNL1 0.1280 69 H 8.7169 -1.7988 -1.5420 H 1 UNL1 0.1442 70 H 9.7036 -2.5180 -0.2650 H 1 UNL1 0.1402 71 H 7.9628 -2.3343 -0.0368 H 1 UNL1 0.1427 72 H 10.5988 1.1079 0.0429 H 1 UNL1 0.1410 73 H 11.2407 -0.5205 -0.1913 H 1 UNL1 0.1425 74 H 10.3347 0.2641 -1.4880 H 1 UNL1 0.1441 @BOND 1 42 22 1 2 46 29 1 3 38 20 1 4 41 22 1 5 37 20 1 6 22 29 1 7 22 3 1 8 20 23 1 9 20 2 1 10 43 23 1 11 29 30 2 12 55 25 1 13 44 23 1 14 23 7 1 15 69 16 1 16 74 17 1 17 66 13 1 18 2 31 1 19 2 3 1 20 2 5 1 21 30 25 1 22 30 6 1 23 3 32 1 24 3 4 1 25 25 54 1 26 25 9 1 27 59 11 1 28 18 27 1 29 58 9 1 30 16 70 1 31 16 71 1 32 16 28 1 33 17 73 1 34 17 72 1 35 17 28 1 36 47 14 1 37 13 67 1 38 13 28 1 39 13 12 1 40 9 27 1 41 9 26 1 42 7 34 1 43 7 5 1 44 7 8 1 45 1 10 1 46 33 4 1 47 28 68 1 48 11 12 1 49 11 60 1 50 11 8 1 51 4 6 1 52 4 19 1 53 5 14 1 54 5 21 1 55 65 12 1 56 6 10 1 57 6 24 1 58 14 49 1 59 14 48 1 60 45 8 1 61 12 64 1 62 8 15 1 63 51 24 1 64 10 52 1 65 10 53 1 66 24 26 1 67 24 50 1 68 26 56 1 69 26 57 1 70 40 21 1 71 21 19 1 72 21 39 1 73 19 36 1 74 19 35 1 75 15 63 1 76 15 61 1 77 15 62 1