60187186 -OEChem-03282408043D 71 76 0 1 0 0 0 0 0999 V2000 4.2390 2.7808 0.5690 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.9514 1.4338 0.2496 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 -4.7018 -2.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7369 -2.4682 0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 3.9060 2.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6892 -4.4233 0.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 -1.5218 -0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 2.5524 0.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9763 -3.9020 -0.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6413 -0.1614 0.3361 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 -0.2674 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -1.6712 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.3575 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 0.2897 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 0.6873 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1796 -2.7974 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 -2.8577 -0.6877 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0997 1.7778 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 2.1523 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -2.1344 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 -3.5295 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 -3.2944 -2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 -1.4544 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 -1.5168 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 3.5739 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3847 -4.3246 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 -2.2991 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 -3.6828 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 4.3179 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9972 0.2461 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7943 3.8813 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 5.4639 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0067 -0.6993 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3237 1.5929 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 4.5907 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 6.1734 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5752 -5.8362 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2046 5.7368 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3424 -0.2981 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6593 1.9941 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6687 1.0485 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 0.5810 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9654 -0.5091 -1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 0.1548 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -0.2823 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 0.3837 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 0.6225 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -3.5840 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 2.1204 2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 1.9640 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1989 2.3177 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4859 2.7696 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -4.8562 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6209 -3.0398 -2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 -2.8326 -2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 -0.4407 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 -5.3968 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.8122 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 0.5955 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 -4.9592 -3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0106 5.8126 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8143 -1.7538 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 2.3398 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 4.2503 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 7.0656 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5585 -6.2654 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3310 -6.1103 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 -6.2659 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8752 6.2890 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1289 -1.0325 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9139 3.0425 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 41 1 0 0 0 0 3 22 1 0 0 0 0 3 60 1 0 0 0 0 4 23 2 0 0 0 0 5 25 2 0 0 0 0 6 28 1 0 0 0 0 6 37 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 53 1 0 0 0 0 10 23 1 0 0 0 0 10 30 1 0 0 0 0 10 59 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 27 2 0 0 0 0 24 56 1 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 32 36 1 0 0 0 0 32 61 1 0 0 0 0 33 39 1 0 0 0 0 33 62 1 0 0 0 0 34 40 2 0 0 0 0 34 63 1 0 0 0 0 35 38 1 0 0 0 0 35 64 1 0 0 0 0 36 38 2 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 39 70 1 0 0 0 0 40 41 1 0 0 0 0 40 71 1 0 0 0 0 M END > 60187186 > 1 > 1 85 38 76 110 17 106 105 79 10 107 35 125 135 137 21 118 55 94 75 136 90 127 63 60 130 138 32 96 66 77 26 124 104 52 70 112 131 64 102 139 72 71 117 91 54 133 142 56 81 14 121 122 31 78 67 126 44 8 40 93 98 3 59 48 46 132 128 57 92 22 49 100 109 23 84 18 99 24 4 25 97 11 134 29 82 51 27 19 47 123 20 6 37 103 115 140 9 30 58 95 69 87 13 33 61 116 39 65 88 15 129 42 108 86 119 141 143 120 62 34 43 7 83 89 144 12 41 114 2 50 101 80 113 45 53 73 68 74 28 111 16 36 5 > 52 1 -0.19 10 -0.55 11 0.18 12 -0.18 13 0.3 16 -0.33 17 0.48 18 0.3 19 0.3 2 -0.19 21 -0.15 22 0.28 23 0.69 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 0.08 29 0.09 3 -0.68 30 0.12 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 0.19 5 -0.57 53 0.27 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.36 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 8 -0.66 9 0.03 > 8.6 > 14 1 10 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 1 9 donor 5 9 12 16 20 21 rings 6 20 21 24 26 27 28 rings 6 29 31 32 35 36 38 rings 6 30 33 34 39 40 41 rings 6 7 11 12 13 16 17 rings 6 8 11 14 15 18 19 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396623200000001 > 123.402 > 71.226 > 10050765 1 18338518651179671595 10653451 467 17908970020540739097 11062273 19 18412552006775886551 11297750 10 17968934163705017933 11445158 3 18340761555730329269 11456790 92 18119825621227319025 11763715 3 17833292830123903646 12107183 9 18264761250508807936 12660671 118 18272385143712569037 12741549 16 17970345901863503871 13008946 113 18261962950017688253 13617811 41 18127423254469541998 14394314 77 17904767670393530217 14400156 96 18335979866051451149 14790565 3 17977105983161965408 14849402 71 18410859845880757641 14937079 2 18411699855421180435 14955137 171 18339079289781259243 15198563 99 17834113039891134628 15200665 1 17474111380689924827 15219462 58 17899997202795075839 15347591 1 18408887361482185915 15400415 2 17976822317372846884 15439362 3 18335985367192458929 15927050 60 18197499747090646791 15980000 95 18266182717031801084 16067689 134 18265621055785359876 16990350 14 18266462181911478777 17899979 129 18340781394686032753 19053607 189 18339071705681749065 19301679 30 17761770672342937458 19304152 47 17758128373071864475 20238998 120 18120091688937519580 20642791 178 18194954369656923672 21133410 127 18113896100800756781 21927370 108 18122624946780732906 24771750 20 18340212976937874797 3418910 222 18263929835831077026 4058900 60 18122075448469697472 5265222 85 17689726680307666904 563151 97 17977946014345568975 6058803 2 18127676326732740935 6703917 75 17686634840661993469 9896288 288 17688318201712074523 > 785.81 15.27 10.48 1.34 35.7 6.23 0.29 1.57 -3 -23.66 2.31 -0.47 0.2 -4 > 1732.231 > 423 > 2 5 10 $$$$