@MOLECULE (9xi,11alpha,14xi)-3,20-dioxopregn-4-en-11-yl 4-{[2-(1h-imidazol-4-yl)ethyl]amino}-4-oxobutanoate 79 83 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.0123 0.0513 -0.4836 O.3 1 UNL1 -0.4708 2 O -0.3947 3.9242 0.3140 O.2 1 UNL1 -0.4937 3 O -3.2001 -5.3761 1.7215 O.2 1 UNL1 -0.4654 4 O 0.2464 0.3435 -2.3203 O.2 1 UNL1 -0.5231 5 O 3.7815 -0.4648 0.8662 O.2 1 UNL1 -0.5305 6 N 4.8832 1.1705 -0.2387 N.am 1 UNL1 -0.6140 7 N 9.3312 -0.0146 -0.5312 N.ar 1 UNL1 -0.3754 8 N 9.9454 -1.5587 0.9801 N.ar 1 UNL1 -0.3622 9 C -3.1137 2.4709 -0.4596 C.3 1 UNL1 0.1079 10 C -4.4645 1.8343 -0.0142 C.3 1 UNL1 -0.1398 11 C -4.6058 0.3501 -0.4370 C.3 1 UNL1 -0.1164 12 C -3.2847 -0.4291 -0.3271 C.3 1 UNL1 -0.1674 13 C -3.4275 -1.9525 -0.6318 C.3 1 UNL1 0.0410 14 C -2.4502 1.6678 -1.5829 C.3 1 UNL1 -0.3609 15 C -2.2220 0.1944 -1.2522 C.3 1 UNL1 0.1409 16 C -2.2064 2.5030 0.8101 C.3 1 UNL1 -0.2536 17 C -4.5364 2.1265 1.4981 C.3 1 UNL1 -0.2793 18 C -5.7051 -0.3312 0.3929 C.3 1 UNL1 -0.2751 19 C -3.0940 2.1651 2.0157 C.3 1 UNL1 -0.2637 20 C -3.3915 3.8846 -0.9975 C.3 1 UNL1 -0.4844 21 C -4.6042 -2.5285 0.1227 C.2 1 UNL1 0.1054 22 C -5.8958 -1.7880 -0.0290 C.3 1 UNL1 -0.3042 23 C -2.1014 -2.6227 -0.1918 C.3 1 UNL1 -0.2722 24 C -3.6876 -2.2430 -2.1220 C.3 1 UNL1 -0.4579 25 C -1.4379 3.8025 0.9136 C.2 1 UNL1 0.5046 26 C -2.2217 -4.1372 -0.0537 C.3 1 UNL1 -0.3809 27 C -4.5386 -3.6594 0.8386 C.2 1 UNL1 -0.3705 28 C -3.3162 -4.4714 0.9299 C.2 1 UNL1 0.4921 29 C -1.9481 4.9245 1.7706 C.3 1 UNL1 -0.5491 30 C 0.1709 0.1836 -1.1290 C.2 1 UNL1 0.6215 31 C 1.2944 0.0654 -0.1454 C.3 1 UNL1 -0.3225 32 C 2.4730 0.9225 -0.6031 C.3 1 UNL1 -0.3572 33 C 3.7395 0.4599 0.0821 C.2 1 UNL1 0.5943 34 C 6.1753 0.7463 0.2991 C.3 1 UNL1 -0.0480 35 C 6.8255 -0.3179 -0.6194 C.3 1 UNL1 -0.3073 36 C 8.1642 -0.6664 -0.1145 C.ar 1 UNL1 -0.0017 37 C 8.5692 -1.6201 0.8225 C.ar 1 UNL1 -0.0781 38 C 10.3961 -0.5943 0.1650 C.ar 1 UNL1 0.0718 39 H 4.8849 1.9009 -0.9262 H 1 UNL1 0.3090 40 H 9.3765 0.7137 -1.2041 H 1 UNL1 0.3099 41 H -5.3069 2.3713 -0.5130 H 1 UNL1 0.1353 42 H -4.9226 0.3418 -1.5102 H 1 UNL1 0.1367 43 H -2.9292 -0.3285 0.7335 H 1 UNL1 0.1727 44 H -1.4770 2.1386 -1.8493 H 1 UNL1 0.1819 45 H -3.0621 1.7395 -2.5046 H 1 UNL1 0.1555 46 H -2.0815 -0.3793 -2.1980 H 1 UNL1 0.1454 47 H -1.4305 1.6951 0.7186 H 1 UNL1 0.1932 48 H -5.1427 1.3972 2.0558 H 1 UNL1 0.1413 49 H -5.0287 3.1027 1.6596 H 1 UNL1 0.1332 50 H -6.6554 0.2242 0.2903 H 1 UNL1 0.1393 51 H -5.4448 -0.3052 1.4716 H 1 UNL1 0.1508 52 H -2.9812 2.8764 2.8480 H 1 UNL1 0.1377 53 H -2.8082 1.1803 2.4331 H 1 UNL1 0.1441 54 H -4.0459 3.8567 -1.8763 H 1 UNL1 0.1501 55 H -2.4672 4.3885 -1.3092 H 1 UNL1 0.1616 56 H -3.8818 4.5135 -0.2476 H 1 UNL1 0.1482 57 H -6.2432 -1.8488 -1.0820 H 1 UNL1 0.1583 58 H -6.7057 -2.2509 0.5710 H 1 UNL1 0.1534 59 H -1.7691 -2.1912 0.7755 H 1 UNL1 0.1557 60 H -1.2978 -2.3720 -0.9107 H 1 UNL1 0.1530 61 H -4.4511 -1.5783 -2.5384 H 1 UNL1 0.1472 62 H -4.0314 -3.2748 -2.2673 H 1 UNL1 0.1547 63 H -2.7806 -2.1293 -2.7277 H 1 UNL1 0.1548 64 H -1.2589 -4.5794 0.2746 H 1 UNL1 0.1739 65 H -2.4478 -4.6146 -1.0278 H 1 UNL1 0.1663 66 H -5.3893 -4.0573 1.3891 H 1 UNL1 0.1773 67 H -1.5974 5.8969 1.3918 H 1 UNL1 0.1794 68 H -1.5612 4.8312 2.7958 H 1 UNL1 0.1781 69 H -3.0420 4.9565 1.8233 H 1 UNL1 0.1684 70 H 1.5943 -1.0074 -0.0534 H 1 UNL1 0.2017 71 H 0.9742 0.3488 0.8815 H 1 UNL1 0.1886 72 H 2.2760 1.9952 -0.3869 H 1 UNL1 0.1832 73 H 2.5901 0.8585 -1.7092 H 1 UNL1 0.1866 74 H 6.0351 0.3168 1.3227 H 1 UNL1 0.1755 75 H 6.8386 1.6305 0.4061 H 1 UNL1 0.1350 76 H 6.8537 0.0375 -1.6679 H 1 UNL1 0.1528 77 H 6.1731 -1.2234 -0.6383 H 1 UNL1 0.1850 78 H 7.9787 -2.3244 1.3760 H 1 UNL1 0.1859 79 H 11.4206 -0.2911 0.0449 H 1 UNL1 0.1846 @BOND 1 63 24 1 2 61 24 1 3 45 14 1 4 4 30 2 5 62 24 1 6 46 15 1 7 24 13 1 8 54 20 1 9 44 14 1 10 73 32 1 11 76 35 1 12 14 15 1 13 14 9 1 14 42 11 1 15 55 20 1 16 15 1 1 17 15 12 1 18 40 7 1 19 30 1 1 20 30 31 1 21 57 22 1 22 65 26 1 23 20 9 1 24 20 56 1 25 39 6 1 26 60 23 1 27 77 35 1 28 13 12 1 29 13 23 1 30 13 21 1 31 35 36 1 32 35 34 1 33 32 72 1 34 32 31 1 35 32 33 1 36 7 36 ar 37 7 38 ar 38 41 10 1 39 9 10 1 40 9 16 1 41 11 12 1 42 11 10 1 43 11 18 1 44 12 43 1 45 6 33 am 46 6 34 1 47 23 26 1 48 23 59 1 49 31 70 1 50 31 71 1 51 36 37 ar 52 26 64 1 53 26 28 1 54 22 21 1 55 22 18 1 56 22 58 1 57 10 17 1 58 79 38 1 59 33 5 2 60 21 27 2 61 38 8 ar 62 50 18 1 63 34 75 1 64 34 74 1 65 2 25 2 66 18 51 1 67 47 16 1 68 16 25 1 69 16 19 1 70 37 8 ar 71 37 78 1 72 27 28 1 73 27 66 1 74 25 29 1 75 28 3 2 76 67 29 1 77 17 49 1 78 17 19 1 79 17 48 1 80 29 69 1 81 29 68 1 82 19 53 1 83 19 52 1