@MOLECULE betamethasone 17-valerate 71 74 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.1846 0.1107 0.2111 C.3 1 UNL1 0.1728 2 C 1.6768 0.8541 -1.0585 C.3 1 UNL1 -0.1661 3 C 0.1644 0.6942 -1.1656 C.3 1 UNL1 -0.1381 4 C -0.5476 1.3049 0.0713 C.3 1 UNL1 0.0586 5 C -2.0446 1.1807 -0.3847 C.3 1 UNL1 0.1412 6 C -2.0179 1.5057 -1.9096 C.3 1 UNL1 -0.1114 7 C 1.3738 0.5188 1.4831 C.3 1 UNL1 0.1237 8 C 3.7363 0.2961 0.3650 C.3 1 UNL1 -0.0215 9 C -3.5866 -2.1390 -0.0634 C.3 1 UNL1 -0.3450 10 C -5.0136 -2.6885 0.0064 C.3 1 UNL1 -0.2542 11 C -4.9978 -4.2202 0.0657 C.3 1 UNL1 -0.2527 12 C -3.4322 1.6874 1.7866 C.3 1 UNL1 -0.0999 13 C -2.9397 0.6216 -2.7357 C.3 1 UNL1 -0.4558 14 C -6.4192 -4.7697 0.1804 C.3 1 UNL1 -0.4392 15 C -0.2396 2.7843 0.3149 C.3 1 UNL1 -0.4763 16 C 4.1123 1.7703 0.5953 C.3 1 UNL1 -0.4466 17 H -3.6678 3.5786 2.3069 H 1 UNL1 0.3296 18 H 1.3679 -1.2298 2.4438 H 1 UNL1 0.3305 19 O -4.5660 0.0922 -0.1830 O.2 1 UNL1 -0.5138 20 O -3.2320 3.2065 -0.0078 O.2 1 UNL1 -0.4427 21 O 6.6004 -2.7190 0.1980 O.2 1 UNL1 -0.4513 22 C -0.5373 1.3594 -2.3568 C.3 1 UNL1 -0.2913 23 C -0.1524 0.4764 1.2898 C.3 1 UNL1 -0.3479 24 C 2.3778 0.3210 -2.3129 C.3 1 UNL1 -0.2658 25 C 3.8969 0.4790 -2.1806 C.3 1 UNL1 -0.2991 26 O -3.2610 2.7613 2.6824 O.3 1 UNL1 -0.5211 27 O 1.7152 -0.3211 2.5563 O.3 1 UNL1 -0.5557 28 C -3.6167 -0.6456 -0.1549 C.2 1 UNL1 0.6201 29 C -2.9554 2.1096 0.4099 C.2 1 UNL1 0.4021 30 O -2.3374 -0.1871 -0.1520 O.3 1 UNL1 -0.4549 31 C 5.7582 -1.8503 0.2466 C.2 1 UNL1 0.4787 32 C 5.2940 -1.1530 -0.9647 C.2 1 UNL1 -0.3370 33 C 5.1477 -1.4272 1.5201 C.2 1 UNL1 -0.3014 34 C 4.2310 -0.4572 1.5714 C.2 1 UNL1 -0.0688 35 F 1.9844 -1.2175 0.0464 F 1 UNL1 -0.2212 36 C 4.3711 -0.1833 -0.9239 C.2 1 UNL1 0.0909 37 H 1.9252 1.9387 -0.9506 H 1 UNL1 0.1543 38 H -0.0803 -0.4006 -1.2066 H 1 UNL1 0.1648 39 H -2.3359 2.5712 -2.0429 H 1 UNL1 0.1664 40 H 1.7081 1.5183 1.8456 H 1 UNL1 0.1520 41 H -0.0987 2.3426 -2.5901 H 1 UNL1 0.1410 42 H -0.4448 0.7563 -3.2726 H 1 UNL1 0.1450 43 H -3.9893 0.7404 -2.4304 H 1 UNL1 0.1660 44 H -2.8903 0.8886 -3.7989 H 1 UNL1 0.1498 45 H -2.6774 -0.4388 -2.6529 H 1 UNL1 0.1476 46 H -2.9971 -2.4568 0.8243 H 1 UNL1 0.1814 47 H -3.0412 -2.5610 -0.9357 H 1 UNL1 0.1805 48 H -5.5413 -2.2745 0.8887 H 1 UNL1 0.1536 49 H -5.6012 -2.3444 -0.8685 H 1 UNL1 0.1537 50 H -4.5064 -4.6326 -0.8362 H 1 UNL1 0.1361 51 H -4.3920 -4.5650 0.9255 H 1 UNL1 0.1356 52 H -6.4207 -5.8653 0.2096 H 1 UNL1 0.1428 53 H -6.9149 -4.4172 1.0923 H 1 UNL1 0.1452 54 H -7.0401 -4.4638 -0.6695 H 1 UNL1 0.1460 55 H -2.8356 0.8710 2.2322 H 1 UNL1 0.1607 56 H -4.5034 1.3939 1.7586 H 1 UNL1 0.1680 57 H -0.6410 0.8537 2.2105 H 1 UNL1 0.1684 58 H -0.4942 -0.5722 1.1806 H 1 UNL1 0.1660 59 H -0.6026 3.4220 -0.5022 H 1 UNL1 0.1652 60 H -0.7162 3.1450 1.2386 H 1 UNL1 0.1674 61 H 0.8330 2.9757 0.4160 H 1 UNL1 0.1505 62 H 2.1190 -0.7416 -2.4901 H 1 UNL1 0.1580 63 H 2.0176 0.8639 -3.2074 H 1 UNL1 0.1439 64 H 4.3952 0.0518 -3.0757 H 1 UNL1 0.1570 65 H 4.1796 1.5516 -2.1803 H 1 UNL1 0.1540 66 H 5.7492 -1.4963 -1.8926 H 1 UNL1 0.1787 67 H 5.5009 -1.9540 2.4057 H 1 UNL1 0.1792 68 H 3.8055 -0.1324 2.5275 H 1 UNL1 0.1790 69 H 3.7378 2.1404 1.5575 H 1 UNL1 0.1569 70 H 5.2053 1.8892 0.6105 H 1 UNL1 0.1656 71 H 3.7263 2.4292 -0.1888 H 1 UNL1 0.1505 @BOND 1 44 13 1 2 42 22 1 3 63 24 1 4 64 25 1 5 13 45 1 6 13 43 1 7 13 6 1 8 41 22 1 9 62 24 1 10 22 6 1 11 22 3 1 12 24 25 1 13 24 2 1 14 25 65 1 15 25 36 1 16 39 6 1 17 6 5 1 18 66 32 1 19 38 3 1 20 3 2 1 21 3 4 1 22 2 37 1 23 2 1 1 24 32 36 2 25 32 31 1 26 47 9 1 27 36 8 1 28 49 10 1 29 50 11 1 30 54 14 1 31 59 15 1 32 5 30 1 33 5 4 1 34 5 29 1 35 71 16 1 36 19 28 2 37 28 30 1 38 28 9 1 39 9 10 1 40 9 46 1 41 20 29 2 42 10 11 1 43 10 48 1 44 35 1 1 45 11 14 1 46 11 51 1 47 4 15 1 48 4 23 1 49 14 52 1 50 14 53 1 51 21 31 2 52 1 8 1 53 1 7 1 54 31 33 1 55 15 61 1 56 15 60 1 57 8 16 1 58 8 34 1 59 29 12 1 60 16 70 1 61 16 69 1 62 58 23 1 63 23 7 1 64 23 57 1 65 7 40 1 66 7 27 1 67 33 34 2 68 33 67 1 69 34 68 1 70 56 12 1 71 12 55 1 72 12 26 1 73 17 26 1 74 18 27 1