@MOLECULE (3beta)-cholest-5-en-3-yl (4-iodophenyl)carbamate 80 84 0 0 0 SMALL USER_CHARGES @ATOM 1 I -10.5199 1.1468 0.1083 I 1 UNL111111 -0.0334 2 O -2.3455 -1.4373 -0.4132 O.3 1 UNL111111 -0.4107 3 O -3.1961 0.6079 0.0341 O.2 1 UNL111111 -0.6104 4 N -4.5472 -1.3067 -0.3194 N.am 1 UNL111111 -0.6094 5 C 6.1624 -0.8140 0.6161 C.3 1 UNL111111 0.0750 6 C 5.4735 -0.7721 -0.7803 C.3 1 UNL111111 -0.1442 7 C 4.0922 -1.4265 -0.7578 C.3 1 UNL111111 -0.1166 8 C 3.2030 -0.6403 0.2350 C.3 1 UNL111111 -0.1374 9 C 7.5642 -0.2312 0.2469 C.3 1 UNL111111 -0.1576 10 C 5.3091 0.0631 1.5414 C.3 1 UNL111111 -0.3031 11 C 1.7932 -1.3003 0.3502 C.3 1 UNL111111 0.0653 12 C 6.5289 -1.3573 -1.7276 C.3 1 UNL111111 -0.2793 13 C 3.8749 -0.4911 1.6139 C.3 1 UNL111111 -0.2742 14 C 7.8760 -0.8863 -1.1315 C.3 1 UNL111111 -0.2868 15 C 3.4673 -1.3681 -2.1615 C.3 1 UNL111111 -0.2812 16 C 8.6968 -0.4706 1.2578 C.3 1 UNL111111 -0.0892 17 C 6.2954 -2.2299 1.1833 C.3 1 UNL111111 -0.4543 18 C 1.2478 -1.5992 -1.0292 C.2 1 UNL111111 0.0177 19 C 0.8724 -0.2927 1.0861 C.3 1 UNL111111 -0.2830 20 C 2.0035 -1.6421 -2.1323 C.2 1 UNL111111 -0.2327 21 C 1.8489 -2.6305 1.1213 C.3 1 UNL111111 -0.4548 22 C -0.2089 -1.9159 -1.1238 C.3 1 UNL111111 -0.3282 23 C -0.5981 -0.6983 1.0600 C.3 1 UNL111111 -0.3187 24 C 10.0576 0.0226 0.7092 C.3 1 UNL111111 -0.2860 25 C -1.0497 -0.8556 -0.3937 C.3 1 UNL111111 0.1572 26 C 8.4073 0.1950 2.6065 C.3 1 UNL111111 -0.4532 27 C 10.0569 1.5219 0.3751 C.3 1 UNL111111 -0.2991 28 C 11.4258 1.9269 -0.1679 C.3 1 UNL111111 -0.2383 29 C 11.4699 3.4466 -0.5429 C.3 1 UNL111111 -0.5344 30 C -3.3944 -0.5690 -0.2019 C.2 1 UNL111111 0.7266 31 C 12.9180 3.9175 -0.7335 C.3 1 UNL111111 -0.4073 32 C 10.7082 3.5718 -1.7267 C.3 1 UNL111111 0.8160 33 C -5.7336 -0.7357 -0.1991 C.ar 1 UNL111111 0.4259 34 C -7.0098 -1.3648 -0.3246 C.ar 1 UNL111111 -0.1713 35 C -6.2180 0.5844 0.0616 C.ar 1 UNL111111 -0.1984 36 C -8.1885 -0.9207 -0.2513 C.ar 1 UNL111111 -0.0291 37 C -7.3850 1.0568 0.1416 C.ar 1 UNL111111 -0.0231 38 C -8.6039 0.3895 -0.0034 C.ar 1 UNL111111 -0.1606 39 H 5.3274 0.3032 -1.0598 H 1 UNL111111 0.1300 40 H 4.1665 -2.4897 -0.4381 H 1 UNL111111 0.1451 41 H 3.0576 0.3842 -0.1888 H 1 UNL111111 0.1387 42 H 7.4396 0.8650 0.1080 H 1 UNL111111 0.1165 43 H 5.7384 0.1050 2.5567 H 1 UNL111111 0.1331 44 H 5.2920 1.1050 1.1764 H 1 UNL111111 0.1287 45 H 6.3921 -1.0090 -2.7609 H 1 UNL111111 0.1327 46 H 6.4690 -2.4579 -1.7589 H 1 UNL111111 0.1495 47 H 3.2632 0.1787 2.2490 H 1 UNL111111 0.1437 48 H 3.8916 -1.4672 2.1350 H 1 UNL111111 0.1462 49 H 8.3768 -0.1732 -1.7974 H 1 UNL111111 0.1067 50 H 8.5567 -1.7439 -1.0144 H 1 UNL111111 0.1351 51 H 3.6388 -0.3707 -2.6173 H 1 UNL111111 0.1385 52 H 3.9802 -2.0926 -2.8246 H 1 UNL111111 0.1355 53 H 8.7954 -1.5749 1.4263 H 1 UNL111111 0.1538 54 H 5.3188 -2.7309 1.2407 H 1 UNL111111 0.1655 55 H 6.7060 -2.2211 2.1942 H 1 UNL111111 0.1395 56 H 6.9371 -2.8575 0.5571 H 1 UNL111111 0.1430 57 H 1.2035 -0.1825 2.1336 H 1 UNL111111 0.1306 58 H 0.9790 0.7053 0.6246 H 1 UNL111111 0.1393 59 H 1.5749 -1.8744 -3.1051 H 1 UNL111111 0.1499 60 H 2.1170 -2.4830 2.1708 H 1 UNL111111 0.1385 61 H 0.8694 -3.1292 1.1102 H 1 UNL111111 0.1667 62 H 2.5702 -3.3208 0.6753 H 1 UNL111111 0.1362 63 H -0.4193 -2.9156 -0.6828 H 1 UNL111111 0.1716 64 H -0.5577 -1.9983 -2.1731 H 1 UNL111111 0.1605 65 H -1.2286 0.0684 1.5584 H 1 UNL111111 0.1725 66 H -0.7747 -1.6358 1.6178 H 1 UNL111111 0.1524 67 H 10.3232 -0.5675 -0.1882 H 1 UNL111111 0.1416 68 H 10.8432 -0.1992 1.4576 H 1 UNL111111 0.1445 69 H -1.0538 0.1161 -0.9331 H 1 UNL111111 0.1402 70 H 8.0883 1.2347 2.4939 H 1 UNL111111 0.1370 71 H 9.2836 0.1778 3.2626 H 1 UNL111111 0.1424 72 H 7.6012 -0.3337 3.1366 H 1 UNL111111 0.1671 73 H 9.8060 2.0934 1.2905 H 1 UNL111111 0.1607 74 H 9.2489 1.7330 -0.3512 H 1 UNL111111 0.1451 75 H 12.2055 1.7413 0.6039 H 1 UNL111111 0.1867 76 H 11.7220 1.2967 -1.0265 H 1 UNL111111 0.1589 77 H 11.0387 4.0185 0.3414 H 1 UNL111111 0.2605 78 H 13.4912 3.7767 0.2030 H 1 UNL111111 0.1935 79 H 12.9890 4.9872 -0.9788 H 1 UNL111111 0.1722 80 H 13.4537 3.3494 -1.5069 H 1 UNL111111 0.1719 @BOND 1 59 20 1 2 52 15 1 3 45 12 1 4 51 15 1 5 64 22 1 6 15 20 1 7 15 7 1 8 20 18 2 9 49 14 1 10 46 12 1 11 12 14 1 12 12 6 1 13 32 29 1 14 80 31 1 15 14 50 1 16 14 9 1 17 22 18 1 18 22 63 1 19 22 25 1 20 39 6 1 21 18 11 1 22 76 28 1 23 79 31 1 24 69 25 1 25 6 7 1 26 6 5 1 27 7 40 1 28 7 8 1 29 31 29 1 30 31 78 1 31 29 28 1 32 29 77 1 33 2 25 1 34 2 30 1 35 25 23 1 36 74 27 1 37 34 36 ar 38 34 33 ar 39 4 33 1 40 4 30 am 41 36 38 ar 42 33 35 ar 43 30 3 2 44 67 24 1 45 41 8 1 46 28 27 1 47 28 75 1 48 38 1 1 49 38 37 ar 50 35 37 ar 51 42 9 1 52 8 11 1 53 8 13 1 54 9 5 1 55 9 16 1 56 11 19 1 57 11 21 1 58 27 24 1 59 27 73 1 60 56 17 1 61 5 17 1 62 5 10 1 63 58 19 1 64 62 21 1 65 24 16 1 66 24 68 1 67 23 19 1 68 23 65 1 69 23 66 1 70 19 57 1 71 61 21 1 72 21 60 1 73 17 54 1 74 17 55 1 75 44 10 1 76 16 53 1 77 16 26 1 78 10 13 1 79 10 43 1 80 13 48 1 81 13 47 1 82 70 26 1 83 26 72 1 84 26 71 1