@MOLECULE methylprednisolone aceponate 70 73 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.9615 0.6324 -0.7131 C.3 1 UNL1 0.1530 2 C 0.6847 -0.2655 -0.5498 C.3 1 UNL1 0.0683 3 C -0.3936 0.7080 -1.0959 C.3 1 UNL1 -0.1419 4 C -1.7513 0.0172 -1.2005 C.3 1 UNL1 -0.1233 5 C -1.1206 -1.1895 1.0004 C.3 1 UNL1 0.1632 6 C -2.1842 -0.3651 0.2349 C.3 1 UNL1 -0.1908 7 C -3.5897 -1.0385 0.2226 C.3 1 UNL1 0.0265 8 C -4.1847 0.3317 -1.8329 C.3 1 UNL1 -0.1100 9 C 3.8788 -0.4157 0.6736 C.3 1 UNL1 -0.1316 10 C 2.4766 3.3399 1.7277 C.3 1 UNL1 -0.3214 11 C 0.8890 -1.5175 -1.4083 C.3 1 UNL1 -0.4687 12 C 3.6950 3.4820 2.6334 C.3 1 UNL1 -0.4238 13 C 6.0955 -3.2817 0.2385 C.3 1 UNL1 -0.5098 14 C -3.6641 -2.3533 -0.5740 C.3 1 UNL1 -0.4471 15 C -5.1804 1.2865 -2.4958 C.3 1 UNL1 -0.4488 16 H -0.8847 -2.6839 -0.2863 H 1 UNL1 0.3208 17 O 3.7227 -0.6332 -1.6942 O.2 1 UNL1 -0.4025 18 O 3.7774 2.5942 -0.1946 O.2 1 UNL1 -0.4856 19 O 6.5151 -0.9096 0.5218 O.2 1 UNL1 -0.4898 20 O -6.7584 0.7123 2.2608 O.2 1 UNL1 -0.4564 21 C 1.7390 1.4040 -2.0297 C.3 1 UNL1 -0.3040 22 C 0.3157 -0.6363 0.8839 C.3 1 UNL1 -0.3588 23 C 0.2375 1.2778 -2.3750 C.3 1 UNL1 -0.2729 24 C -2.7816 0.9683 -1.8269 C.3 1 UNL1 -0.2927 25 O -1.1447 -2.5491 0.6492 O.3 1 UNL1 -0.5687 26 C 3.2556 -0.1751 -0.6862 C.2 1 UNL1 0.4012 27 C 2.8371 2.4929 0.5449 C.2 1 UNL1 0.6083 28 C 5.7675 -1.8472 0.4628 C.2 1 UNL1 0.6341 29 O 1.9105 1.5035 0.4109 O.3 1 UNL1 -0.4718 30 O 4.4191 -1.7248 0.6581 O.3 1 UNL1 -0.4121 31 C -5.8559 0.1762 1.6563 C.2 1 UNL1 0.4766 32 C -3.9664 -1.3843 1.6403 C.2 1 UNL1 -0.0871 33 C -5.5628 0.5051 0.2527 C.2 1 UNL1 -0.3501 34 C -4.9929 -0.8365 2.2943 C.2 1 UNL1 -0.3008 35 C -4.5341 -0.0323 -0.4151 C.2 1 UNL1 0.0747 36 H -0.4941 1.5560 -0.3666 H 1 UNL1 0.1532 37 H -1.6737 -0.8959 -1.8323 H 1 UNL1 0.1416 38 H -2.3001 0.5921 0.8127 H 1 UNL1 0.1555 39 H 2.0439 2.4589 -1.9309 H 1 UNL1 0.1622 40 H 2.3720 0.9911 -2.8389 H 1 UNL1 0.1744 41 H 1.0148 -1.3982 1.2844 H 1 UNL1 0.1650 42 H 0.4164 0.2432 1.5503 H 1 UNL1 0.1641 43 H 1.5747 -2.2277 -0.9258 H 1 UNL1 0.1622 44 H -0.0505 -2.0460 -1.6057 H 1 UNL1 0.1409 45 H 1.3219 -1.2770 -2.3906 H 1 UNL1 0.1717 46 H 0.0799 0.6097 -3.2370 H 1 UNL1 0.1428 47 H -0.1990 2.2494 -2.6505 H 1 UNL1 0.1391 48 H 4.6481 0.3583 0.8913 H 1 UNL1 0.1888 49 H 3.1373 -0.4417 1.4942 H 1 UNL1 0.1648 50 H -1.3989 -1.2442 2.0843 H 1 UNL1 0.1390 51 H 1.6138 2.9162 2.2848 H 1 UNL1 0.1749 52 H 2.1391 4.3354 1.3631 H 1 UNL1 0.1747 53 H -2.8067 1.9277 -1.2763 H 1 UNL1 0.1494 54 H -2.4816 1.2223 -2.8605 H 1 UNL1 0.1463 55 H 3.5131 4.2073 3.4354 H 1 UNL1 0.1503 56 H 3.9668 2.5312 3.1083 H 1 UNL1 0.1525 57 H 4.5760 3.8308 2.0720 H 1 UNL1 0.1693 58 H -4.1563 -0.6080 -2.4450 H 1 UNL1 0.1520 59 H 6.9249 -3.3772 -0.4819 H 1 UNL1 0.1886 60 H 6.4137 -3.7633 1.1760 H 1 UNL1 0.1832 61 H 5.2399 -3.8534 -0.1552 H 1 UNL1 0.1876 62 H -3.3371 -2.1529 2.0992 H 1 UNL1 0.1653 63 H -3.1837 -3.1805 -0.0306 H 1 UNL1 0.1739 64 H -4.7082 -2.6458 -0.7446 H 1 UNL1 0.1550 65 H -3.1721 -2.2790 -1.5473 H 1 UNL1 0.1443 66 H -4.9000 1.4891 -3.5358 H 1 UNL1 0.1463 67 H -6.1922 0.8625 -2.5093 H 1 UNL1 0.1529 68 H -5.2299 2.2513 -1.9772 H 1 UNL1 0.1529 69 H -6.2472 1.2285 -0.1887 H 1 UNL1 0.1817 70 H -5.2594 -1.1021 3.3158 H 1 UNL1 0.1773 @BOND 1 66 15 1 2 46 23 1 3 54 24 1 4 40 21 1 5 47 23 1 6 67 15 1 7 15 68 1 8 15 8 1 9 58 8 1 10 45 11 1 11 23 21 1 12 23 3 1 13 21 39 1 14 21 1 1 15 8 24 1 16 8 35 1 17 37 4 1 18 24 53 1 19 24 4 1 20 17 26 2 21 44 11 1 22 65 14 1 23 11 43 1 24 11 2 1 25 4 3 1 26 4 6 1 27 3 2 1 28 3 36 1 29 64 14 1 30 1 26 1 31 1 2 1 32 1 29 1 33 26 9 1 34 14 63 1 35 14 7 1 36 2 22 1 37 59 13 1 38 35 7 1 39 35 33 2 40 16 25 1 41 18 27 2 42 69 33 1 43 61 13 1 44 7 6 1 45 7 32 1 46 6 38 1 47 6 5 1 48 13 28 1 49 13 60 1 50 33 31 1 51 29 27 1 52 28 19 2 53 28 30 1 54 27 10 1 55 25 5 1 56 30 9 1 57 9 48 1 58 9 49 1 59 22 5 1 60 22 41 1 61 22 42 1 62 5 50 1 63 52 10 1 64 32 62 1 65 32 34 2 66 31 20 2 67 31 34 1 68 10 51 1 69 10 12 1 70 57 12 1 71 34 70 1 72 12 56 1 73 12 55 1