52098574 -OEChem-03282416243D 52 55 0 0 0 0 0 0 0999 V2000 2.5944 -0.1318 -1.6260 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 -1.5846 0.7528 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 2.9882 0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 -4.2315 1.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4454 2.8504 -1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 -2.2907 -0.2277 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 -1.5287 -0.6897 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 0.9607 -0.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 -1.4227 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 -2.6206 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 -2.7356 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 -3.4035 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 -1.9383 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 -3.5353 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 -0.8210 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2553 -1.1889 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 0.0710 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 -0.1899 -1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3233 -2.0671 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7650 0.4527 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 2.9444 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 2.8991 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3436 2.4151 1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 2.2512 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6123 -1.6855 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 -0.4256 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5912 3.4369 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 2.3781 1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 1.8832 2.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 3.3999 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 2.8704 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 -3.6186 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 -2.8513 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 -2.5505 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 -4.3817 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 -0.1402 -2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2859 -0.7579 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5019 0.8265 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 0.6180 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1687 -3.0485 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0202 1.4079 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 3.9023 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4703 2.2725 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4442 -2.3685 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8373 -0.1295 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 3.8819 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 1.9679 2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 1.5114 3.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 1.0507 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 2.6699 3.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6157 3.7874 -1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 2.8411 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 12 2 0 0 0 0 5 24 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 17 1 0 0 0 0 8 24 1 0 0 0 0 8 39 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 20 26 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 30 1 0 0 0 0 27 46 1 0 0 0 0 28 31 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 52098574 > 1.4 > 1 61 20 5 89 82 40 47 101 66 4 86 105 27 112 22 92 62 6 51 56 107 95 57 93 50 96 45 100 85 59 98 99 74 23 14 9 84 108 111 32 43 3 64 88 83 79 2 52 10 91 104 102 30 48 103 87 11 13 72 106 114 38 44 81 70 36 60 34 16 90 67 7 113 53 109 68 37 39 54 26 35 18 73 65 80 25 58 8 28 71 12 31 115 46 63 41 24 19 78 77 49 97 21 42 110 55 15 29 69 94 76 33 17 75 > 42 1 -0.24 10 0.03 11 0.42 12 0.62 13 -0.04 14 -0.14 15 -0.04 16 0.08 17 0.12 18 0.14 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.34 23 -0.14 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.36 30 -0.15 31 -0.15 34 0.15 35 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 51 0.15 52 0.15 6 -0.23 7 -0.62 8 -0.55 9 0.65 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 9 13 15 rings 6 16 17 19 20 25 26 rings 6 21 23 27 28 30 31 rings 6 6 7 9 10 12 14 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 031AF60E00000001 > 94.7356 > 45.76 > 12156800 1 16012656618434961372 12422481 6 18053635205491659624 13402501 40 18339927129072786796 14931854 50 18337399240339978094 14932702 115 18053377695963123712 15968369 26 17975098034190211316 17093844 170 18195810888951866112 20642791 35 18410571778429843527 20764821 26 18265327489973829852 20775438 99 17833501892490113671 23559900 14 18334574659720076949 238918 7 18055052510012475024 3298306 158 17984139537374469731 469060 322 17681595564049080360 508706 21 17834962240524452767 5265222 85 17690003757227472988 532947 4 18339076124880400799 5776283 40 18119263989481061348 6823239 73 18410567383934917233 > 603.39 10.2 5.9 1.61 9.7 0.45 0.64 2.23 -2.61 -4.31 1.2 -1.31 -0.95 1.87 > 1297.392 > 333.9 > 2 5 10 $$$$