@MOLECULE (11beta)-11-hydroxy-3,20-dioxo-21-(propionylsulfanyl)pregn-4-en-17-yl butyrate 75 78 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.1922 0.7242 1.3261 C.3 1 UNL1 0.1586 2 C 0.0104 -0.2314 0.9995 C.3 1 UNL1 0.0748 3 C 1.2040 0.6644 1.4340 C.3 1 UNL1 -0.1421 4 C 2.5193 -0.1101 1.3588 C.3 1 UNL1 -0.1178 5 C 1.5757 -1.2417 -0.7289 C.3 1 UNL1 0.1628 6 C 2.7647 -0.4475 -0.1364 C.3 1 UNL1 -0.1641 7 C 4.1405 -1.1503 -0.3332 C.3 1 UNL1 0.0557 8 C -3.4720 -0.1373 0.4194 C.3 1 UNL1 -0.4400 9 C -2.0320 3.2995 -1.1644 C.3 1 UNL1 -0.3443 10 C -3.2962 4.1091 -1.4734 C.3 1 UNL1 -0.2291 11 C -6.2999 -2.8571 -1.1119 C.3 1 UNL1 -0.3478 12 C -0.1506 -1.4945 1.8473 C.3 1 UNL1 -0.4839 13 C -3.1511 4.8509 -2.7998 C.3 1 UNL1 -0.4412 14 C 4.2262 -2.5009 0.3976 C.3 1 UNL1 -0.4487 15 C -6.7311 -3.0868 -2.5579 C.3 1 UNL1 -0.4209 16 H 0.7269 -2.9215 -0.0754 H 1 UNL1 0.3194 17 O -2.7527 -0.4619 2.6577 O.2 1 UNL1 -0.4169 18 O -2.9786 2.7678 1.0197 O.2 1 UNL1 -0.5034 19 O -5.0625 -0.9463 -1.8768 O.2 1 UNL1 -0.4372 20 O 7.1796 0.6139 -2.5466 O.2 1 UNL1 -0.4682 21 C -0.7469 1.5274 2.5693 C.3 1 UNL1 -0.3055 22 C 0.2046 -0.5759 -0.4774 C.3 1 UNL1 -0.3629 23 C 0.7542 1.2325 2.7850 C.3 1 UNL1 -0.2721 24 C 3.6593 0.7363 1.9434 C.3 1 UNL1 -0.2747 25 C 5.0185 0.0586 1.7253 C.3 1 UNL1 -0.3031 26 C 4.4384 -1.4320 -1.8288 C.3 1 UNL1 -0.2819 27 C 4.9465 -0.2126 -2.5955 C.3 1 UNL1 -0.3851 28 O 1.6229 -2.5509 -0.1944 O.3 1 UNL1 -0.5739 29 C -2.5118 -0.0140 1.5662 C.2 1 UNL1 0.4401 30 C -2.1930 2.5693 0.1317 C.2 1 UNL1 0.6132 31 C -5.2889 -1.7549 -1.0226 C.2 1 UNL1 0.4308 32 O -1.2873 1.5533 0.1759 O.3 1 UNL1 -0.4711 33 C 6.1979 0.2986 -1.9176 C.2 1 UNL1 0.4959 34 C 6.1143 0.4178 -0.4572 C.2 1 UNL1 -0.3798 35 C 5.1694 -0.2066 0.2596 C.2 1 UNL1 0.1104 36 S -4.4016 -1.7045 0.5654 S.3 1 UNL1 -0.0422 37 H 1.2716 1.5282 0.7185 H 1 UNL1 0.1487 38 H 2.4436 -1.0633 1.9344 H 1 UNL1 0.1561 39 H 2.8136 0.5188 -0.7019 H 1 UNL1 0.1438 40 H -0.9266 2.6059 2.4232 H 1 UNL1 0.1617 41 H -1.3387 1.2462 3.4609 H 1 UNL1 0.1735 42 H -0.6061 -1.2344 -0.8378 H 1 UNL1 0.1506 43 H 0.1334 0.3417 -1.0967 H 1 UNL1 0.1685 44 H -0.9134 -2.1680 1.4424 H 1 UNL1 0.1502 45 H 0.7890 -2.0593 1.9142 H 1 UNL1 0.1706 46 H -0.4469 -1.2618 2.8810 H 1 UNL1 0.1723 47 H 0.9071 0.5076 3.6020 H 1 UNL1 0.1460 48 H 1.3127 2.1374 3.0658 H 1 UNL1 0.1389 49 H -4.1844 0.7225 0.4568 H 1 UNL1 0.2118 50 H -2.9752 -0.0714 -0.5692 H 1 UNL1 0.1953 51 H 1.7216 -1.3768 -1.8296 H 1 UNL1 0.1180 52 H -1.8108 2.5881 -1.9897 H 1 UNL1 0.1803 53 H -1.1438 3.9649 -1.1060 H 1 UNL1 0.1791 54 H 3.6642 1.7427 1.4829 H 1 UNL1 0.1443 55 H 3.4883 0.8958 3.0245 H 1 UNL1 0.1427 56 H -4.1804 3.4416 -1.5083 H 1 UNL1 0.1491 57 H -3.5008 4.8232 -0.6489 H 1 UNL1 0.1542 58 H 5.8340 0.7014 2.1138 H 1 UNL1 0.1519 59 H 5.0836 -0.8822 2.3081 H 1 UNL1 0.1596 60 H -7.1876 -2.5918 -0.4926 H 1 UNL1 0.1797 61 H -5.9159 -3.8057 -0.6788 H 1 UNL1 0.1745 62 H -4.0351 5.4679 -3.0038 H 1 UNL1 0.1479 63 H -2.2826 5.5185 -2.8033 H 1 UNL1 0.1428 64 H -3.0414 4.1574 -3.6415 H 1 UNL1 0.1458 65 H 5.2013 -2.2358 -1.8971 H 1 UNL1 0.1536 66 H 3.5414 -1.8523 -2.3200 H 1 UNL1 0.1499 67 H 3.7176 -3.2924 -0.1722 H 1 UNL1 0.1696 68 H 5.2645 -2.8123 0.5485 H 1 UNL1 0.1419 69 H 3.7295 -2.4757 1.3735 H 1 UNL1 0.1537 70 H -7.5231 -3.8418 -2.6224 H 1 UNL1 0.1477 71 H -7.1106 -2.1630 -3.0162 H 1 UNL1 0.1611 72 H -5.8960 -3.4277 -3.1829 H 1 UNL1 0.1520 73 H 6.8645 1.0645 -0.0062 H 1 UNL1 0.1776 74 H 5.1568 -0.4701 -3.6529 H 1 UNL1 0.1695 75 H 4.1902 0.5942 -2.6291 H 1 UNL1 0.1621 @BOND 1 74 27 1 2 64 13 1 3 72 15 1 4 71 15 1 5 62 13 1 6 63 13 1 7 13 10 1 8 75 27 1 9 70 15 1 10 27 33 1 11 27 26 1 12 15 11 1 13 20 33 2 14 66 26 1 15 52 9 1 16 33 34 1 17 65 26 1 18 19 31 2 19 51 5 1 20 26 7 1 21 56 10 1 22 10 9 1 23 10 57 1 24 9 53 1 25 9 30 1 26 11 31 1 27 11 61 1 28 11 60 1 29 43 22 1 30 31 36 1 31 42 22 1 32 5 22 1 33 5 28 1 34 5 6 1 35 39 6 1 36 50 8 1 37 22 2 1 38 34 73 1 39 34 35 2 40 7 6 1 41 7 35 1 42 7 14 1 43 28 16 1 44 67 14 1 45 6 4 1 46 30 32 1 47 30 18 2 48 32 1 1 49 35 25 1 50 14 68 1 51 14 69 1 52 8 49 1 53 8 36 1 54 8 29 1 55 37 3 1 56 2 1 1 57 2 3 1 58 2 12 1 59 1 29 1 60 1 21 1 61 4 3 1 62 4 38 1 63 4 24 1 64 3 23 1 65 44 12 1 66 54 24 1 67 29 17 2 68 25 24 1 69 25 58 1 70 25 59 1 71 12 45 1 72 12 46 1 73 24 55 1 74 40 21 1 75 21 23 1 76 21 41 1 77 23 48 1 78 23 47 1