@MOLECULE (3beta)-20-oxopregn-5-en-3-yl (4-iodophenyl)carbamate 69 73 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -5.1478 -0.8698 -0.2873 C.3 1 UNL1 -0.1170 2 C -6.5040 -1.2733 0.2877 C.3 1 UNL1 -0.1420 3 C -4.6686 0.4100 0.4413 C.3 1 UNL1 -0.1352 4 C -7.5669 -0.1573 0.0823 C.3 1 UNL1 0.0929 5 C -3.3210 0.9048 -0.1726 C.3 1 UNL1 0.0647 6 C -8.8455 -0.8882 0.5927 C.3 1 UNL1 -0.2570 7 C -0.4322 1.1373 0.4476 C.3 1 UNL1 0.1795 8 C 5.3771 1.6553 -0.7920 C.ar 1 UNL1 -0.2518 9 C 4.6480 -0.2779 0.4945 C.ar 1 UNL1 -0.2216 10 C 6.6887 1.1999 -0.7327 C.ar 1 UNL1 -0.0937 11 C 5.9632 -0.7273 0.5493 C.ar 1 UNL1 -0.0953 12 C -7.7611 0.2515 -1.3810 C.3 1 UNL1 -0.4664 13 C -3.5259 1.5062 -1.5737 C.3 1 UNL1 -0.4540 14 C -10.6827 0.8712 0.9039 C.3 1 UNL1 -0.5564 15 H 2.9247 2.3267 -0.7547 H 1 UNL1 0.3302 16 C 4.3490 0.9163 -0.1758 C.ar 1 UNL1 0.2417 17 C 6.9719 0.0128 -0.0621 C.ar 1 UNL1 -0.1170 18 O -10.6684 -0.6239 -0.9236 O.2 1 UNL1 -0.4646 19 O 1.8569 -0.2163 0.8652 O.2 1 UNL1 -0.5275 20 C -5.7378 1.5214 0.4375 C.3 1 UNL1 -0.2769 21 C -4.1276 -1.9972 -0.0570 C.3 1 UNL1 -0.2875 22 C -7.1188 1.0444 0.9216 C.3 1 UNL1 -0.3012 23 C -7.1833 -2.5289 -0.2764 C.3 1 UNL1 -0.2780 24 C -8.6756 -2.3454 0.0891 C.3 1 UNL1 -0.2600 25 C -2.7394 1.9744 0.7882 C.3 1 UNL1 -0.2845 26 C -0.9174 0.0925 -0.5563 C.3 1 UNL1 -0.3416 27 C -1.3111 2.3867 0.4292 C.3 1 UNL1 -0.3072 28 C -10.1149 -0.2513 0.0805 C.2 1 UNL1 0.4949 29 C 1.9170 0.8297 0.2658 C.2 1 UNL1 0.7323 30 O 0.8500 1.6340 0.0012 O.3 1 UNL1 -0.4687 31 C -2.7271 -1.5368 -0.2649 C.2 1 UNL1 -0.1868 32 N 3.0446 1.4387 -0.2715 N.am 1 UNL1 -0.5529 33 C -2.3555 -0.2521 -0.3054 C.2 1 UNL1 -0.0221 34 I 8.9670 -0.6752 0.0298 I 1 UNL1 -0.0215 35 H -5.2313 -0.6734 -1.3796 H 1 UNL1 0.1457 36 H -6.3714 -1.4265 1.3900 H 1 UNL1 0.1371 37 H -4.4714 0.1304 1.5059 H 1 UNL1 0.1389 38 H -8.8524 -0.8813 1.7053 H 1 UNL1 0.1509 39 H -5.4023 2.3579 1.0788 H 1 UNL1 0.1327 40 H -5.8430 1.9437 -0.5800 H 1 UNL1 0.1466 41 H -4.2280 -2.4019 0.9734 H 1 UNL1 0.1506 42 H -4.3595 -2.8467 -0.7319 H 1 UNL1 0.1483 43 H -7.8444 1.8733 0.8435 H 1 UNL1 0.1356 44 H -7.0735 0.7765 1.9925 H 1 UNL1 0.1376 45 H -7.0478 -2.6007 -1.3677 H 1 UNL1 0.1432 46 H -6.7674 -3.4516 0.1520 H 1 UNL1 0.1341 47 H -8.9910 -3.0629 0.8603 H 1 UNL1 0.1325 48 H -9.3159 -2.5353 -0.7922 H 1 UNL1 0.1626 49 H -2.0009 -2.3421 -0.3738 H 1 UNL1 0.1492 50 H -3.3895 2.8693 0.7836 H 1 UNL1 0.1425 51 H -2.7628 1.5856 1.8252 H 1 UNL1 0.1436 52 H -8.1978 -0.5661 -1.9709 H 1 UNL1 0.1654 53 H -8.4381 1.1080 -1.4712 H 1 UNL1 0.1466 54 H -6.8169 0.5275 -1.8612 H 1 UNL1 0.1502 55 H -4.0964 2.4390 -1.5374 H 1 UNL1 0.1439 56 H -2.5684 1.7327 -2.0559 H 1 UNL1 0.1493 57 H -4.0602 0.8083 -2.2284 H 1 UNL1 0.1505 58 H -0.7956 0.4720 -1.5931 H 1 UNL1 0.1647 59 H -0.2655 -0.8061 -0.4981 H 1 UNL1 0.1697 60 H -0.9292 3.1415 1.1417 H 1 UNL1 0.1501 61 H -1.2756 2.8709 -0.5656 H 1 UNL1 0.1575 62 H -0.3162 0.7127 1.4688 H 1 UNL1 0.1465 63 H -11.4653 1.4125 0.3514 H 1 UNL1 0.1803 64 H -11.1459 0.4846 1.8217 H 1 UNL1 0.1744 65 H -9.9160 1.5973 1.1979 H 1 UNL1 0.1687 66 H 5.1543 2.5824 -1.3154 H 1 UNL1 0.1644 67 H 3.8612 -0.8649 0.9788 H 1 UNL1 0.2061 68 H 7.4735 1.7853 -1.2155 H 1 UNL1 0.1640 69 H 6.1765 -1.6600 1.0761 H 1 UNL1 0.1677 @BOND 1 57 13 1 2 56 13 1 3 52 12 1 4 54 12 1 5 58 26 1 6 13 55 1 7 13 5 1 8 53 12 1 9 12 4 1 10 35 1 1 11 45 23 1 12 66 8 1 13 68 10 1 14 18 28 2 15 48 24 1 16 8 10 ar 17 8 16 ar 18 15 32 1 19 10 17 ar 20 42 21 1 21 40 20 1 22 61 27 1 23 26 59 1 24 26 33 1 25 26 7 1 26 49 31 1 27 33 31 2 28 33 5 1 29 1 21 1 30 1 2 1 31 1 3 1 32 23 24 1 33 23 46 1 34 23 2 1 35 32 16 1 36 32 29 am 37 31 21 1 38 16 9 ar 39 5 3 1 40 5 25 1 41 17 34 1 42 17 11 ar 43 21 41 1 44 30 29 1 45 30 7 1 46 28 6 1 47 28 14 1 48 4 2 1 49 4 6 1 50 4 22 1 51 24 6 1 52 24 47 1 53 29 19 2 54 2 36 1 55 63 14 1 56 27 7 1 57 27 25 1 58 27 60 1 59 20 3 1 60 20 22 1 61 20 39 1 62 3 37 1 63 7 62 1 64 9 11 ar 65 9 67 1 66 11 69 1 67 6 38 1 68 50 25 1 69 25 51 1 70 43 22 1 71 14 65 1 72 14 64 1 73 22 44 1