51051587 -OEChem-04242421213D 62 66 0 0 0 0 0 0 0999 V2000 1.5109 -1.2520 2.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5849 -3.6334 -1.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0469 4.5809 -0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 -2.5016 0.8313 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8062 2.8067 -0.4972 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 -0.3102 0.9595 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 -2.4484 0.5546 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6784 -1.2989 -1.0523 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 3.2913 0.3826 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 5.1886 -0.1908 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6945 -0.3982 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 0.8832 1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 -1.5300 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 -1.3287 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 -3.5094 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -2.6327 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 2.0533 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 -3.1437 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 0.6291 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 -1.6382 -2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2398 0.5233 -1.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 1.9320 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0934 -0.6104 -2.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7867 -2.8554 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 -3.0924 1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 3.2277 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 -2.4643 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 3.0775 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1211 -2.5159 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5756 -2.7527 1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 4.3834 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 4.2836 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4066 -2.1093 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0043 -0.8424 -1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3541 0.4888 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4141 1.6145 -1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9802 3.9042 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2184 1.0943 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7906 0.6876 2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 -4.4489 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -3.7028 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7561 1.5155 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1541 -2.5165 -2.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9027 1.3235 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 1.0419 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6328 -0.6958 -3.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1103 -2.9044 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9133 -3.3131 2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1686 3.2698 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4278 -2.3316 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 -2.7136 2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0319 5.2728 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7330 -1.6027 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0399 -0.7556 -2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3840 0.7644 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3353 0.3904 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9182 -0.9479 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3804 1.3763 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4658 1.7653 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3229 4.7886 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0572 4.1026 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9393 3.7081 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 33 2 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 57 1 0 0 0 0 9 28 2 0 0 0 0 10 32 2 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 22 2 0 0 0 0 17 26 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 28 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 29 1 0 0 0 0 24 47 1 0 0 0 0 25 30 2 0 0 0 0 25 48 1 0 0 0 0 26 31 2 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 27 33 1 0 0 0 0 28 32 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > 51051587 > 1.2 > 1 115 143 111 73 24 78 91 112 152 134 146 62 80 131 119 81 139 54 77 51 122 126 49 133 149 117 106 97 151 124 144 58 128 96 141 45 118 136 104 120 74 99 102 100 50 23 66 138 72 44 103 17 116 95 98 140 88 57 43 90 130 123 15 6 101 110 22 83 142 107 135 114 42 59 55 145 84 38 148 26 85 32 105 108 89 75 76 29 5 147 121 113 60 79 47 52 28 41 69 70 137 125 48 10 35 56 86 37 109 150 53 82 8 31 18 4 67 127 71 93 33 27 94 68 129 12 14 34 87 64 132 7 39 63 20 40 30 65 25 11 3 16 92 46 9 36 13 21 61 19 2 > 48 1 -0.57 10 -0.41 11 0.12 12 0.44 13 0.09 14 0.69 15 0.44 16 0.54 17 -0.14 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 0.29 29 -0.15 3 0.24 30 -0.15 31 -0.15 32 0.29 33 0.54 34 0.3 36 0.28 37 0.28 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 57 0.37 6 -0.48 7 -0.42 8 -0.73 9 -0.41 > 10 > 12 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 acceptor 5 3 9 10 28 32 rings 6 11 13 19 20 21 23 rings 6 17 22 26 28 31 32 rings 6 18 24 25 27 29 30 rings 6 6 7 11 13 14 16 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 030AFC4300000001 > 100.8772 > 61.1 > 10556698 54 18410565181149087757 11445158 3 16973421213653743578 11828042 226 18120644744743409445 12422481 6 17622427764901261400 12788726 201 18335705988001455014 14017579 90 17247501587534903348 14537116 161 18341039719740798557 15001296 14 18336817685216347697 15210252 30 18261116317853739316 15320467 1 18337658747108043265 15351339 4 18335413522656737937 15406563 228 17396419416751561750 16067689 134 17981890744825063733 16988056 13 18270686488463060284 18365409 1 17546729253655117286 20764821 26 17905032665385852201 21857420 4 18411141355164706636 21860390 5 17983578786787396686 21987440 362 17688024627886877404 24941158 1 16486104319341959760 325973 47 18192421099367853113 3552219 110 17315604406831964706 4066623 53 18342176605810565422 437795 70 18272097058670257317 44426701 206 17272543085543659141 46194498 28 17838629099177231090 5081480 168 17840059495232515078 508180 173 18341619208658858354 5776283 40 18263935499610883620 > 707.19 12.69 7.41 2.02 17.31 7.98 0.31 1.31 8.06 1.84 -0.99 -2.02 -1.08 3.18 > 1541.322 > 383.3 > 2 5 10 $$$$