@MOLECULE (7alpha,11beta,16alpha)-21-acetoxy-7-bromo-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl benzoate 74 78 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.5588 -0.0872 1.1707 C.3 1 UNL1 -0.1395 2 C -1.9540 0.5083 0.9933 C.3 1 UNL1 -0.1484 3 C 0.5063 0.8366 0.5217 C.3 1 UNL1 0.0645 4 C -2.2860 0.6347 -0.5131 C.3 1 UNL1 -0.1564 5 C 1.8488 0.2191 1.0557 C.3 1 UNL1 0.1371 6 C -3.6499 1.3750 -0.6927 C.3 1 UNL1 0.0317 7 C -1.1377 1.2412 -1.3616 C.3 1 UNL1 0.1628 8 C -3.0326 -0.2839 1.7316 C.3 1 UNL1 -0.0676 9 C 1.4913 -0.4731 2.4085 C.3 1 UNL1 -0.1056 10 C 4.9869 -2.9452 -0.8270 C.ar 1 UNL1 -0.0678 11 C 2.7703 -2.6614 -1.7668 C.ar 1 UNL1 -0.0664 12 C 5.2554 -3.9403 -1.7617 C.ar 1 UNL1 -0.1783 13 C 3.0462 -3.6556 -2.7039 C.ar 1 UNL1 -0.1842 14 C 4.2871 -4.2917 -2.7016 C.ar 1 UNL1 -0.0921 15 C 3.4831 1.8407 -0.0917 C.3 1 UNL1 -0.1362 16 C 0.4228 2.2805 1.0280 C.3 1 UNL1 -0.4902 17 C -3.6705 2.8187 -0.1534 C.3 1 UNL1 -0.4376 18 C 1.8415 -1.9573 2.4482 C.3 1 UNL1 -0.4509 19 C 6.1987 4.2684 -0.1211 C.3 1 UNL1 -0.5118 20 H -0.3605 3.0771 -1.3661 H 1 UNL1 0.3225 21 C 3.7433 -2.3054 -0.8326 C.ar 1 UNL1 -0.1539 22 O 3.2261 1.7432 2.2900 O.2 1 UNL1 -0.3857 23 O 4.3266 -0.8286 0.9559 O.2 1 UNL1 -0.4884 24 O -7.3015 0.2475 -2.3079 O.2 1 UNL1 -0.4477 25 O 5.2975 2.7358 -1.7684 O.2 1 UNL1 -0.5135 26 C -0.0380 -0.2832 2.5971 C.3 1 UNL1 -0.2991 27 C 0.2756 0.7526 -0.9859 C.3 1 UNL1 -0.3495 28 C -4.4013 0.3520 1.5288 C.3 1 UNL1 -0.3214 29 O -1.2328 2.6497 -1.2806 O.3 1 UNL1 -0.5799 30 C 2.9247 1.3112 1.2135 C.2 1 UNL1 0.4139 31 C 3.5225 -1.2471 0.1623 C.2 1 UNL1 0.6049 32 C 5.2702 3.2498 -0.6805 C.2 1 UNL1 0.6200 33 O 2.2655 -0.7171 0.0689 O.3 1 UNL1 -0.4433 34 O 4.3206 2.9402 0.2454 O.3 1 UNL1 -0.3785 35 C -6.1955 0.4645 -1.8670 C.2 1 UNL1 0.4771 36 C -3.9761 1.4696 -2.1615 C.2 1 UNL1 -0.0854 37 C -5.8430 0.1723 -0.4666 C.2 1 UNL1 -0.3314 38 C -5.1271 1.0557 -2.6987 C.2 1 UNL1 -0.2990 39 C -4.6948 0.5935 0.0793 C.2 1 UNL1 0.0792 40 BR -3.1220 -2.1709 1.1338 Br 1 UNL1 -0.1493 41 H -0.5177 -1.0824 0.6562 H 1 UNL1 0.1625 42 H -1.9588 1.5406 1.4410 H 1 UNL1 0.1674 43 H -2.4297 -0.4002 -0.9274 H 1 UNL1 0.1610 44 H -1.3247 1.0074 -2.4411 H 1 UNL1 0.1194 45 H -0.2500 0.5885 3.2367 H 1 UNL1 0.1413 46 H -0.4967 -1.1517 3.0933 H 1 UNL1 0.1485 47 H 1.0356 1.3233 -1.5496 H 1 UNL1 0.1510 48 H 0.3965 -0.2973 -1.3290 H 1 UNL1 0.1692 49 H -2.7856 -0.3688 2.8123 H 1 UNL1 0.1582 50 H 2.0398 0.0442 3.2352 H 1 UNL1 0.1691 51 H -5.1994 -0.2585 2.0060 H 1 UNL1 0.1735 52 H -4.4404 1.3254 2.0730 H 1 UNL1 0.1703 53 H 0.6329 2.3489 2.1044 H 1 UNL1 0.1656 54 H 1.1207 2.9510 0.5170 H 1 UNL1 0.1500 55 H -0.5788 2.7109 0.8781 H 1 UNL1 0.1772 56 H -3.2050 1.9547 -2.7661 H 1 UNL1 0.1627 57 H -3.0850 3.4982 -0.7907 H 1 UNL1 0.1790 58 H -4.6947 3.2116 -0.1234 H 1 UNL1 0.1521 59 H -3.2462 2.8923 0.8524 H 1 UNL1 0.1451 60 H -6.5914 -0.3931 0.0871 H 1 UNL1 0.1812 61 H 2.9268 -2.1191 2.4447 H 1 UNL1 0.1584 62 H 1.4657 -2.4224 3.3686 H 1 UNL1 0.1493 63 H 1.4060 -2.5055 1.6043 H 1 UNL1 0.1532 64 H 4.0618 1.0645 -0.6337 H 1 UNL1 0.1779 65 H 2.6905 2.2151 -0.7657 H 1 UNL1 0.1517 66 H -5.3561 1.1439 -3.7592 H 1 UNL1 0.1771 67 H 5.7431 -2.6615 -0.0887 H 1 UNL1 0.1756 68 H 1.7976 -2.1669 -1.7639 H 1 UNL1 0.1662 69 H 6.2216 -4.4422 -1.7611 H 1 UNL1 0.1593 70 H 2.2946 -3.9343 -3.4384 H 1 UNL1 0.1565 71 H 4.5004 -5.0661 -3.4408 H 1 UNL1 0.1513 72 H 6.8989 3.8019 0.5933 H 1 UNL1 0.1925 73 H 6.7949 4.7392 -0.9180 H 1 UNL1 0.1848 74 H 5.6675 5.0604 0.4299 H 1 UNL1 0.1873 @BOND 1 66 38 1 2 71 14 1 3 70 13 1 4 56 36 1 5 13 14 ar 6 13 11 ar 7 14 12 ar 8 38 36 2 9 38 35 1 10 44 7 1 11 24 35 2 12 36 6 1 13 35 37 1 14 25 32 2 15 11 68 1 16 11 21 ar 17 12 69 1 18 12 10 ar 19 47 27 1 20 20 29 1 21 7 29 1 22 7 27 1 23 7 4 1 24 48 27 1 25 27 3 1 26 43 4 1 27 73 19 1 28 21 10 ar 29 21 31 1 30 10 67 1 31 57 17 1 32 65 15 1 33 6 4 1 34 6 17 1 35 6 39 1 36 32 19 1 37 32 34 1 38 64 15 1 39 4 2 1 40 37 39 2 41 37 60 1 42 17 58 1 43 17 59 1 44 19 74 1 45 19 72 1 46 15 34 1 47 15 30 1 48 33 31 1 49 33 5 1 50 39 28 1 51 31 23 2 52 54 16 1 53 3 16 1 54 3 5 1 55 3 1 1 56 41 1 1 57 55 16 1 58 2 1 1 59 2 42 1 60 2 8 1 61 16 53 1 62 5 30 1 63 5 9 1 64 40 8 1 65 1 26 1 66 30 22 2 67 28 8 1 68 28 51 1 69 28 52 1 70 63 18 1 71 8 49 1 72 9 18 1 73 9 26 1 74 9 50 1 75 61 18 1 76 18 62 1 77 26 46 1 78 26 45 1