@MOLECULE decyl (11beta,17alpha)-11,17-dihydroxy-17-methyl-3-oxoandrosta-1,4-diene-2-carboxylate 84 87 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 4.7232 -1.1428 0.1500 C.3 1 UNL1 -0.1194 2 C 3.4848 -0.2157 0.0716 C.3 1 UNL1 -0.1462 3 C 5.8213 -0.5073 -0.7009 C.3 1 UNL1 -0.1485 4 C 6.2554 0.8663 -0.1196 C.3 1 UNL1 0.0554 5 C 2.2902 -0.8160 0.8755 C.3 1 UNL1 0.0301 6 C 3.8142 1.2428 0.4725 C.3 1 UNL1 0.1578 7 C 7.4511 1.2005 -1.0700 C.3 1 UNL1 0.3062 8 C -3.1505 1.3846 1.1474 C.3 1 UNL1 -0.0169 9 C -4.2302 0.5083 0.5174 C.3 1 UNL1 -0.3155 10 C -5.5923 1.2031 0.5829 C.3 1 UNL1 -0.2669 11 C -6.6932 0.2625 0.0753 C.3 1 UNL1 -0.2664 12 C -8.0593 0.9587 0.1029 C.3 1 UNL1 -0.2732 13 C -9.1739 -0.0237 -0.2789 C.3 1 UNL1 -0.2729 14 C -10.5400 0.6736 -0.2649 C.3 1 UNL1 -0.2758 15 C -11.6596 -0.3229 -0.5913 C.3 1 UNL1 -0.2719 16 C -13.0257 0.3759 -0.6073 C.3 1 UNL1 -0.2514 17 C 6.7709 0.7805 1.3207 C.3 1 UNL1 -0.4710 18 C 2.5398 -0.9406 2.3884 C.3 1 UNL1 -0.4350 19 C 8.4131 2.2830 -0.5984 C.3 1 UNL1 -0.5090 20 C -14.1429 -0.6195 -0.9221 C.3 1 UNL1 -0.4399 21 H 4.5755 1.9567 2.1684 H 1 UNL1 0.3196 22 H 7.4862 1.8581 -2.9508 H 1 UNL1 0.3176 23 O -1.3650 -2.0452 -0.7138 O.2 1 UNL1 -0.4367 24 O -1.4352 1.3364 -0.9241 O.2 1 UNL1 -0.4876 25 C 5.0626 1.8151 -0.2214 C.3 1 UNL1 -0.3601 26 C 7.1474 -1.2632 -0.8779 C.3 1 UNL1 -0.2702 27 C 4.3785 -2.5391 -0.3888 C.3 1 UNL1 -0.2753 28 C 8.1416 -0.1691 -1.3329 C.3 1 UNL1 -0.3376 29 C 3.2017 -3.1424 0.3867 C.3 1 UNL1 -0.2998 30 O 3.9403 1.2742 1.8826 O.3 1 UNL1 -0.5815 31 O 6.8303 1.6432 -2.2654 O.3 1 UNL1 -0.5837 32 C -1.1929 0.6389 0.0252 C.2 1 UNL1 0.6268 33 O -1.9235 0.6521 1.1674 O.3 1 UNL1 -0.4184 34 C -0.0616 -0.2984 0.1823 C.2 1 UNL1 -0.2663 35 C -0.2936 -1.6846 -0.2863 C.2 1 UNL1 0.4970 36 C 1.1001 0.0923 0.7166 C.2 1 UNL1 -0.0321 37 C 0.8614 -2.5864 -0.1907 C.2 1 UNL1 -0.3575 38 C 2.0373 -2.2054 0.3272 C.2 1 UNL1 0.1086 39 H 5.0553 -1.2287 1.2100 H 1 UNL1 0.1506 40 H 3.1605 -0.1763 -1.0036 H 1 UNL1 0.1564 41 H 5.4042 -0.3267 -1.7289 H 1 UNL1 0.1605 42 H 2.9395 1.9042 0.2464 H 1 UNL1 0.1225 43 H 5.3138 2.8057 0.1977 H 1 UNL1 0.1465 44 H 4.8311 2.0116 -1.2920 H 1 UNL1 0.1827 45 H 7.4723 -1.7345 0.0627 H 1 UNL1 0.1367 46 H 7.0633 -2.0700 -1.6210 H 1 UNL1 0.1374 47 H 4.1316 -2.4842 -1.4670 H 1 UNL1 0.1493 48 H 5.2604 -3.2013 -0.3140 H 1 UNL1 0.1398 49 H 8.3774 -0.2752 -2.4035 H 1 UNL1 0.1466 50 H 9.0943 -0.2482 -0.7913 H 1 UNL1 0.1425 51 H 1.2447 1.1087 1.0986 H 1 UNL1 0.1688 52 H 2.9483 -4.1400 -0.0250 H 1 UNL1 0.1524 53 H 3.4897 -3.3281 1.4428 H 1 UNL1 0.1578 54 H 7.6794 0.1721 1.3912 H 1 UNL1 0.1482 55 H 7.0000 1.7707 1.7254 H 1 UNL1 0.1409 56 H 6.0291 0.3135 1.9845 H 1 UNL1 0.1677 57 H 2.4730 0.0348 2.8938 H 1 UNL1 0.1754 58 H 1.8075 -1.6052 2.8605 H 1 UNL1 0.1487 59 H 3.5437 -1.3211 2.6034 H 1 UNL1 0.1542 60 H 0.6865 -3.5897 -0.5774 H 1 UNL1 0.1812 61 H 7.8784 3.2270 -0.4303 H 1 UNL1 0.1627 62 H 8.9147 2.0125 0.3367 H 1 UNL1 0.1593 63 H 9.1935 2.4773 -1.3425 H 1 UNL1 0.1503 64 H -3.0176 2.3424 0.6153 H 1 UNL1 0.1381 65 H -3.3206 1.5681 2.2237 H 1 UNL1 0.1365 66 H -3.9612 0.2787 -0.5346 H 1 UNL1 0.1661 67 H -4.2624 -0.4733 1.0295 H 1 UNL1 0.1568 68 H -5.8147 1.5177 1.6196 H 1 UNL1 0.1328 69 H -5.5763 2.1292 -0.0228 H 1 UNL1 0.1386 70 H -6.4604 -0.0752 -0.9524 H 1 UNL1 0.1425 71 H -6.7208 -0.6536 0.6952 H 1 UNL1 0.1382 72 H -8.2534 1.3759 1.1083 H 1 UNL1 0.1337 73 H -8.0594 1.8213 -0.5890 H 1 UNL1 0.1361 74 H -8.9769 -0.4512 -1.2800 H 1 UNL1 0.1385 75 H -9.1788 -0.8801 0.4211 H 1 UNL1 0.1366 76 H -10.7210 1.1349 0.7236 H 1 UNL1 0.1350 77 H -10.5475 1.5056 -0.9933 H 1 UNL1 0.1361 78 H -11.4686 -0.8009 -1.5702 H 1 UNL1 0.1372 79 H -11.6648 -1.1434 0.1502 H 1 UNL1 0.1363 80 H -13.2145 0.8592 0.3698 H 1 UNL1 0.1329 81 H -13.0247 1.1917 -1.3545 H 1 UNL1 0.1334 82 H -13.9938 -1.0929 -1.8990 H 1 UNL1 0.1425 83 H -14.1899 -1.4179 -0.1731 H 1 UNL1 0.1420 84 H -15.1208 -0.1264 -0.9404 H 1 UNL1 0.1391 @BOND 1 22 31 1 2 49 28 1 3 31 7 1 4 82 20 1 5 41 3 1 6 46 26 1 7 78 15 1 8 47 27 1 9 81 16 1 10 63 19 1 11 28 7 1 12 28 26 1 13 28 50 1 14 44 25 1 15 74 13 1 16 7 19 1 17 7 4 1 18 40 2 1 19 77 14 1 20 70 11 1 21 84 20 1 22 24 32 2 23 20 16 1 24 20 83 1 25 26 3 1 26 26 45 1 27 23 35 2 28 3 4 1 29 3 1 1 30 16 15 1 31 16 80 1 32 19 61 1 33 19 62 1 34 15 14 1 35 15 79 1 36 73 12 1 37 60 37 1 38 66 9 1 39 27 48 1 40 27 1 1 41 27 29 1 42 35 37 1 43 35 34 1 44 13 14 1 45 13 12 1 46 13 75 1 47 14 76 1 48 25 4 1 49 25 43 1 50 25 6 1 51 37 38 2 52 4 17 1 53 52 29 1 54 69 10 1 55 32 34 1 56 32 33 1 57 2 1 1 58 2 6 1 59 2 5 1 60 11 12 1 61 11 10 1 62 11 71 1 63 12 72 1 64 1 39 1 65 34 36 2 66 42 6 1 67 38 29 1 68 38 5 1 69 29 53 1 70 6 30 1 71 9 10 1 72 9 67 1 73 9 8 1 74 10 68 1 75 64 8 1 76 36 5 1 77 36 51 1 78 5 18 1 79 8 33 1 80 8 65 1 81 17 54 1 82 17 55 1 83 17 56 1 84 30 21 1 85 18 59 1 86 18 58 1 87 18 57 1