70000452 -OEChem-05122402323D 76 79 0 1 0 0 0 0 0999 V2000 2.0565 3.5447 1.0471 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9236 -1.5854 -0.9707 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4056 -1.7120 1.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6593 2.6361 2.6725 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9843 -0.6978 -3.5079 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -0.8623 -0.1137 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 -0.5601 -2.4376 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 1.0101 -0.4769 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 -0.7733 0.8962 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8386 -2.9492 2.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1026 0.9453 1.1495 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8281 2.1914 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9516 1.2052 2.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8315 -0.3501 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5803 3.2495 1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0475 -0.5230 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7308 -0.5093 -1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -1.3989 -1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8121 -1.4629 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9423 -1.1416 -2.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 -0.9442 -2.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 -1.0113 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 -1.2694 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 -0.8088 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 -0.2475 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 -0.5192 -3.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4279 -2.5190 2.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5216 -3.0780 1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 -2.0978 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7487 -2.5596 1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 1.9605 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 1.6878 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 3.1634 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0251 2.6179 -0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 0.4087 -1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 4.0935 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 3.8207 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1096 -2.9541 1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0911 0.9272 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9065 2.0280 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4326 2.5062 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8736 0.9941 3.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1413 0.6183 3.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2719 -1.2004 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8100 -0.3629 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5178 3.5125 2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1601 4.1677 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7048 2.7794 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5461 -1.4873 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7149 0.2495 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9431 -0.6755 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2203 0.4571 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5411 -1.1018 -3.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -1.3145 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 -1.6586 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 -0.3209 -4.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 -3.5064 2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5173 -1.8173 3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1245 -2.8353 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 -2.0951 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0206 -3.1114 2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 -3.5341 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1243 -3.6378 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6642 -3.2672 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9619 -1.5695 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 1.4309 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6570 -3.8787 2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9905 2.4196 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4504 -0.4023 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3689 0.1328 -2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0800 0.4999 -2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4652 5.0357 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6376 4.5448 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9099 -3.2444 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 -3.6684 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3532 -1.9587 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 28 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 48 1 0 0 0 0 5 21 1 0 0 0 0 5 26 2 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 55 1 0 0 0 0 7 24 2 0 0 0 0 7 26 1 0 0 0 0 8 25 1 0 0 0 0 8 31 1 0 0 0 0 8 66 1 0 0 0 0 9 25 2 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 38 1 0 0 0 0 10 67 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 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 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 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 54 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 2 0 0 0 0 34 37 2 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 M END > 70000452 > 1.2 > 12 64 50 95 44 93 24 40 39 78 41 28 70 62 96 7 61 30 65 57 67 72 92 29 89 56 94 80 71 45 13 86 87 51 75 32 33 77 31 73 90 63 18 82 97 25 47 19 88 79 26 98 23 54 74 48 83 91 4 76 36 10 55 21 68 6 81 8 35 37 53 43 52 22 69 84 27 42 60 38 58 5 49 16 66 46 34 17 14 9 15 85 3 20 59 2 11 1 > 42 1 -0.18 10 -0.9 13 0.27 15 0.27 17 0.28 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.31 23 -0.15 24 0.41 25 0.55 26 0.47 28 0.28 29 0.25 3 -0.36 30 0.27 31 0.1 32 -0.14 33 0.18 34 -0.15 35 0.14 36 -0.15 37 -0.15 38 0.27 4 -0.9 48 0.36 5 -0.62 53 0.15 54 0.15 55 0.4 56 0.15 6 -0.55 66 0.4 67 0.36 68 0.15 7 -0.62 72 0.15 73 0.15 8 -0.55 9 -0.7 > 15 > 14 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 1 8 donor 3 5 7 26 cation 4 6 8 9 25 cation 5 4 11 12 13 15 rings 6 18 19 20 21 22 23 rings 6 31 32 33 34 36 37 rings 6 5 7 21 22 24 26 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 042C1F440000000C > 134.0469 > 71.128 > 10677351 27 12108067726575159489 13673619 4 17531519876875386174 14347329 18 17489313005428596401 15082195 135 17203338784161229137 19053607 189 17489316218264984201 21792965 106 17489315174450878608 22033318 11 18341899532626778832 22122407 14 18270969062861741001 2260408 40 17458920313139297119 23559900 14 16951105315202608606 249057 25 18201422684888945623 2838139 119 17988371446398843709 4144715 1 18199205042723578743 563151 74 18260830453061820795 6703917 75 17537172706956612540 999808 66 15719962306938009483 > 737.29 21.63 4.8 3.12 7.56 3.69 1.15 4.45 -12.55 -7.63 -3.44 0.99 -1.41 -7.29 > 1543.164 > 418.8 > 2 5 10 $$$$