59023033 -OEChem-03282421183D 54 58 0 0 0 0 0 0 0999 V2000 -4.1504 -1.9330 -0.9866 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1462 -2.5472 -1.9107 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2384 1.2748 -1.2601 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5676 1.3500 -0.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 1.6392 0.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 -0.1118 0.7935 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 3.1171 -0.6052 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8325 -1.0798 1.0588 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6087 -1.7586 0.2092 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7886 0.0506 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 1.8888 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 1.1139 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0915 -0.5662 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3835 2.3164 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7076 -0.6140 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 0.9351 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 3.3898 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 -0.4744 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4714 -1.2604 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0159 -0.4661 1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 -0.2367 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4194 1.4021 0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1044 -1.7643 1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 -0.9412 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6186 0.6975 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2029 -0.9570 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 -1.2099 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8122 -1.9174 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2174 -1.0514 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7412 0.1368 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6848 -1.3009 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7614 0.8867 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7052 -0.5511 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2435 0.5426 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4439 2.1685 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -1.6311 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8128 2.6500 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 4.3465 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8318 -1.3736 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7132 0.0929 2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 -0.6133 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3882 2.3175 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3371 -1.9557 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0071 -2.7411 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5584 -1.8514 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4901 1.1140 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5916 -0.5214 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9313 -0.9994 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5313 -2.1831 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3732 0.4144 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2735 -2.1495 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1765 1.7379 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0715 -0.8291 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4475 0.8967 -2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 2 0 0 0 0 2 28 2 0 0 0 0 3 34 1 0 0 0 0 3 54 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 37 1 0 0 0 0 6 12 2 0 0 0 0 6 15 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 23 1 0 0 0 0 8 27 1 0 0 0 0 8 47 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 49 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 38 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 19 39 1 0 0 0 0 20 29 2 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 29 48 1 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 34 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 M END > 59023033 > 1 > 1 53 5 105 61 114 10 112 56 102 47 69 65 45 6 119 97 30 52 113 32 60 20 99 78 92 64 70 103 38 14 122 106 125 31 82 85 110 96 74 104 62 29 84 81 123 109 86 18 107 111 37 115 124 39 116 87 108 17 98 16 66 68 120 58 26 100 59 95 46 15 21 3 22 91 41 79 73 28 117 24 50 42 27 57 118 9 101 33 25 75 11 54 19 67 80 35 72 49 12 88 55 40 51 7 93 76 126 36 94 23 48 71 13 2 43 121 8 90 34 63 89 44 77 4 83 > 51 1 -0.57 10 -0.03 11 0.1 12 0.58 14 -0.3 15 0.02 16 0.1 17 0.08 18 0.09 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.44 24 -0.15 25 -0.15 26 -0.14 27 0.54 28 0.62 29 -0.04 3 -0.53 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.37 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.45 6 -0.62 7 -0.57 8 -0.73 9 -0.54 > 7 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 1 8 donor 1 9 donor 3 4 7 11 cation 3 5 6 12 cation 5 4 7 11 14 17 rings 6 16 18 21 22 24 25 rings 6 26 30 31 32 33 34 rings 6 4 6 10 11 12 15 rings 6 9 13 19 20 28 29 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 76 > 03849EB900000001 > 107.3307 > 66.125 > 10 15 11600006552546186990 10049733 71 18199752432227420806 10162869 55 12103835766200926337 10209105 3 18266740186934558862 10577160 183 17846774101765400583 10666366 153 18334859393975312166 10674148 151 17967246507628916809 11408170 108 17560809797245314559 12120059 9 15985103024921199087 12559415 193 18262513664120447191 12592606 108 18272087223401312583 13835254 42 10447389604546002106 14040221 8 17895197658197410957 14117953 113 18413390925362941719 14142895 15 10375866385557797186 14675019 173 18186802504549993517 14856354 85 14273457016481584419 15152005 77 17701826488671828430 15183329 4 18201720687390401889 15347591 1 18196087979040858387 18335252 98 10807935981537138413 20105231 36 16515686646160919387 21792934 111 18272925033633461904 21792965 96 18117571638347017836 21814621 53 17896606270432524113 249057 3 18334294275126833003 28498 318 18411982459842180707 3383291 50 18411983576808907322 3418910 222 11819265642889616847 3552219 110 12685087060792261903 4144715 1 17315927847702346297 439807 62 17749387049414897898 4516262 110 18193002736856491436 4625314 4 18260548961274557763 474113 269 18202845439575411109 5028188 123 15647058196584354027 59682541 35 9799687117527907135 6081469 158 17603302635602102102 6201320 215 16988010371871049537 6394761 36 18334575746489097235 6691757 9 15626226866564969959 9663363 56 18333447630906449506 9831232 110 18411708690127249790 9962374 69 18271519901376633070 > 652.21 34.56 2.63 1.29 36.56 1.51 0.11 -11.68 5.5 -4.91 0.91 -0.09 -0.33 0.23 > 1450.266 > 345.4 > 2 5 10 $$$$