@MOLECULE 2-({(e)-[(3e,11beta)-11,21-dihydroxy-18,20-dioxopregn-4-en-3-ylidene]amino}oxy)-n-{2-[4-(~125~i)iodo-1h-imidazol-5-yl]ethyl}acetamide 76 80 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I -9.1485 0.1643 -1.2075 I 1 UNL1 0.0717 2 C 6.0075 1.3090 0.3250 C.3 1 UNL1 -0.1253 3 C 4.8393 0.2984 0.2496 C.3 1 UNL1 -0.1636 4 C 7.1853 0.6491 1.0457 C.3 1 UNL1 -0.1099 5 C 7.6489 -0.6113 0.2751 C.3 1 UNL1 -0.0580 6 C 3.6200 0.9071 -0.5099 C.3 1 UNL1 0.0658 7 C 5.2783 -1.0641 -0.3336 C.3 1 UNL1 0.1520 8 C 8.9829 -0.9552 0.9915 C.3 1 UNL1 -0.2404 9 C -9.4645 -2.7988 1.6873 C.ar 1 UNL1 0.0874 10 C 9.6820 -3.2557 0.0768 C.3 1 UNL1 -0.1200 11 C -2.4610 1.5250 1.1014 C.3 1 UNL1 -0.1814 12 C -5.7549 -0.3867 1.0696 C.3 1 UNL1 -0.0425 13 C -7.0364 -0.0481 1.8601 C.3 1 UNL1 -0.2996 14 C 3.9124 1.1765 -1.9939 C.3 1 UNL1 -0.4430 15 H 5.7084 -1.7035 -2.1640 H 1 UNL1 0.3090 16 H 11.0614 -3.3901 -1.3318 H 1 UNL1 0.3339 17 H -4.9896 1.4757 1.7775 H 1 UNL1 0.3094 18 H -7.9705 -2.3513 3.1765 H 1 UNL1 0.3198 19 C -8.1008 -1.0109 1.5220 C.ar 1 UNL1 0.0085 20 C -8.9755 -1.0820 0.4338 C.ar 1 UNL1 -0.0452 21 O 8.1475 0.7520 -1.6510 O.2 1 UNL1 -0.4299 22 O 10.8575 -1.2955 -0.4676 O.2 1 UNL1 -0.4197 23 O -3.1913 -0.6066 0.2174 O.2 1 UNL1 -0.4945 24 C 6.5331 -1.6480 0.3601 C.3 1 UNL1 -0.3619 25 C 5.5439 2.5615 1.0763 C.3 1 UNL1 -0.2766 26 C 8.4781 1.4698 1.1876 C.3 1 UNL1 -0.2814 27 C 9.5848 0.4124 1.3960 C.3 1 UNL1 -0.2608 28 C 4.3767 3.2108 0.3249 C.3 1 UNL1 -0.2903 29 C 2.4399 -0.0911 -0.3848 C.3 1 UNL1 -0.2848 30 C 1.1011 0.5502 -0.7494 C.3 1 UNL1 -0.3064 31 O 5.6051 -0.8527 -1.6943 O.3 1 UNL1 -0.5455 32 O 10.1716 -3.7832 -1.1297 O.3 1 UNL1 -0.5132 33 C 9.9228 -1.7588 0.1310 C.2 1 UNL1 0.3993 34 C -3.4529 0.4115 0.8160 C.2 1 UNL1 0.5661 35 O -1.2968 1.1517 0.3507 O.2 1 UNL1 -0.1243 36 C 0.8508 1.7261 0.1535 C.2 1 UNL1 0.1652 37 C 7.9802 -0.3499 -1.2019 C.2 1 UNL1 0.3675 38 C 1.9972 2.5931 0.4197 C.2 1 UNL1 -0.2628 39 N -4.7181 0.6209 1.3343 N.am 1 UNL1 -0.6236 40 N -0.2845 2.0382 0.6959 N.2 1 UNL1 -0.2843 41 N -9.8017 -2.1820 0.5469 N.ar 1 UNL1 -0.3504 42 C 3.2567 2.2376 0.1192 C.2 1 UNL1 0.0603 43 N -8.4224 -2.1104 2.3225 N.ar 1 UNL1 -0.3607 44 H 6.3152 1.5990 -0.7108 H 1 UNL1 0.1816 45 H 4.5033 0.0977 1.3006 H 1 UNL1 0.1421 46 H 6.8499 0.3446 2.0679 H 1 UNL1 0.1326 47 H 4.4399 -1.7957 -0.2810 H 1 UNL1 0.1152 48 H 8.7548 -1.5346 1.9184 H 1 UNL1 0.1583 49 H 6.8180 -2.5997 -0.1241 H 1 UNL1 0.1450 50 H 6.3042 -1.9001 1.4107 H 1 UNL1 0.1553 51 H 5.2377 2.3102 2.1085 H 1 UNL1 0.1390 52 H 6.3789 3.2793 1.1722 H 1 UNL1 0.1438 53 H 8.6647 2.0563 0.2681 H 1 UNL1 0.1704 54 H 8.4299 2.1835 2.0203 H 1 UNL1 0.1338 55 H 9.9282 0.3975 2.4423 H 1 UNL1 0.1343 56 H 10.4721 0.6602 0.7810 H 1 UNL1 0.1685 57 H 8.0971 -1.2435 -1.8279 H 1 UNL1 0.1106 58 H 4.0371 4.1161 0.8658 H 1 UNL1 0.1486 59 H 4.7241 3.5769 -0.6674 H 1 UNL1 0.1639 60 H 2.6205 -0.9645 -1.0376 H 1 UNL1 0.1464 61 H 2.3844 -0.4789 0.6494 H 1 UNL1 0.1406 62 H 3.8527 0.2574 -2.5901 H 1 UNL1 0.1616 63 H 3.2090 1.8969 -2.4209 H 1 UNL1 0.1433 64 H 4.9267 1.5664 -2.1430 H 1 UNL1 0.1631 65 H 1.7618 3.5569 0.8736 H 1 UNL1 0.1703 66 H 1.1009 0.8904 -1.8071 H 1 UNL1 0.1683 67 H 0.2865 -0.2035 -0.6833 H 1 UNL1 0.1716 68 H 8.6101 -3.5329 0.0686 H 1 UNL1 0.1578 69 H 10.1816 -3.7528 0.9290 H 1 UNL1 0.1453 70 H -2.8162 2.5109 0.7503 H 1 UNL1 0.1590 71 H -2.2163 1.5956 2.1782 H 1 UNL1 0.1659 72 H -5.3668 -1.3947 1.3503 H 1 UNL1 0.1596 73 H -5.9646 -0.4330 -0.0257 H 1 UNL1 0.1582 74 H -6.8210 -0.0418 2.9486 H 1 UNL1 0.1612 75 H -7.3704 0.9883 1.6235 H 1 UNL1 0.1730 76 H -9.9133 -3.6940 2.0829 H 1 UNL1 0.1957 @BOND 1 62 14 1 2 63 14 1 3 15 31 1 4 64 14 1 5 14 6 1 6 57 37 1 7 66 30 1 8 31 7 1 9 21 37 2 10 16 32 1 11 1 20 1 12 37 5 1 13 32 10 1 14 60 29 1 15 30 67 1 16 30 29 1 17 30 36 1 18 44 2 1 19 59 28 1 20 6 29 1 21 6 42 1 22 6 3 1 23 22 33 2 24 29 61 1 25 7 47 1 26 7 3 1 27 7 24 1 28 49 24 1 29 73 12 1 30 68 10 1 31 10 33 1 32 10 69 1 33 42 28 1 34 42 38 2 35 33 8 1 36 36 38 1 37 36 40 2 38 23 34 2 39 3 2 1 40 3 45 1 41 53 26 1 42 5 24 1 43 5 8 1 44 5 4 1 45 28 58 1 46 28 25 1 47 2 4 1 48 2 25 1 49 35 40 1 50 35 11 1 51 24 50 1 52 38 65 1 53 20 41 ar 54 20 19 ar 55 41 9 ar 56 70 11 1 57 56 27 1 58 34 11 1 59 34 39 am 60 8 27 1 61 8 48 1 62 4 26 1 63 4 46 1 64 12 39 1 65 12 72 1 66 12 13 1 67 25 52 1 68 25 51 1 69 11 71 1 70 26 27 1 71 26 54 1 72 39 17 1 73 27 55 1 74 19 13 1 75 19 43 ar 76 75 13 1 77 9 76 1 78 9 43 ar 79 13 74 1 80 43 18 1