49851484 -OEChem-03292402233D 77 81 0 0 0 0 0 0 0999 V2000 2.2005 -2.0528 -0.8261 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 -2.3932 1.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 5.0875 0.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 -0.3743 0.7056 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 -1.2461 0.5855 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2889 1.8624 -0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 3.1007 0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 -0.2018 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 1.0948 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6681 0.3912 -1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2825 -1.3371 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 0.9047 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1814 0.2040 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7935 -1.5182 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2629 1.4905 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8739 -0.2287 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4166 -0.9285 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8027 -1.3055 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 -2.0198 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 -1.8223 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 -2.9807 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 -2.5855 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6038 -3.7441 -1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8306 -3.5464 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 1.4080 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1938 3.3024 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5209 1.5613 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 1.6900 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9248 3.6173 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8870 0.0870 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1249 -0.2642 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4574 -1.7497 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3226 -2.6515 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 3.9012 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6283 3.2476 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5543 1.8806 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7686 0.6785 -2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8197 -2.2761 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1011 1.8509 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 0.6477 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 -0.5431 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 1.1357 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 -1.8302 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -2.3442 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 2.4417 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3192 1.6473 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7985 -0.5144 2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9411 -0.1023 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0122 -1.7181 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4756 -0.8144 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 0.2088 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 -0.5656 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -1.0821 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4183 -3.1928 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 -4.4978 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 -4.1845 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 1.9094 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 0.3307 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0560 3.6295 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1973 3.8777 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4413 1.8214 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3552 2.1518 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 1.3850 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 1.1112 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 3.1474 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 4.6979 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1116 -0.5342 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8058 -0.1088 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2504 -0.0195 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9602 0.3309 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6485 -1.9348 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3751 -1.9948 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1719 -2.5279 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6149 -3.6942 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 2.3641 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 2.9773 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 3.9502 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 22 1 0 0 0 0 2 33 1 0 0 0 0 3 34 2 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 51 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 52 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 21 23 2 0 0 0 0 21 54 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 29 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 30 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 32 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 M END > 49851484 > 1.4 > 2 48 46 39 1 74 127 129 69 125 130 38 12 55 15 82 24 63 113 4 71 126 17 36 77 91 22 59 103 35 131 73 68 30 23 128 84 99 26 122 72 43 18 29 90 67 114 28 76 96 57 120 37 104 34 78 123 14 100 45 33 108 6 94 106 21 20 3 25 50 42 60 110 133 31 62 93 107 121 10 8 75 53 115 111 51 83 98 11 112 118 85 80 13 124 56 16 49 116 105 87 9 54 95 101 86 109 89 81 40 41 70 47 61 119 97 65 27 79 19 88 44 58 102 64 7 117 5 132 92 32 66 52 > 29 1 -0.57 18 0.69 19 0.12 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.27 26 0.27 27 0.27 28 0.3 29 0.3 3 -0.57 33 0.28 34 0.57 35 0.06 4 -0.73 5 -0.55 51 0.37 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.81 7 -0.66 8 0.3 > 14.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 6 19 20 21 22 23 24 rings 6 6 7 25 26 28 29 rings 6 8 10 11 13 14 17 rings 6 8 9 10 12 13 15 rings 6 8 9 11 12 14 16 rings 6 9 10 11 15 16 17 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F8AC5C00000002 > 87.1179 > 73.483 > 10006869 2 18264477408983797171 100830 39 18409446960132131618 10454371 7 18409737257008591700 10864689 126 18340198571180350533 10939801 23 18265055919719523204 12788726 201 18261679259017136178 13383665 225 18263659501888561492 14117953 113 18413109472831173599 15001296 14 18259983812435739396 15219648 60 18336531747109493866 15274700 208 16843868984394766448 15276724 80 18339644550563592780 15297060 5 18200878349281645785 15604295 49 18198340853087491632 15876981 60 18188492514241481047 15968369 153 18201711899223065748 18336668 15 17968097547278176237 19611394 137 18043825397256762067 19958102 18 18202009785201288166 20721686 56 18117840134934314339 21133410 90 17489303148315545057 21792964 463 17604446175330267108 21796203 349 18047505398228598785 21859007 373 18272362067059138722 25019877 29 17847062185821048175 3383291 50 18411697712332706951 354706 132 18192725444744865044 373842 8 18336548231146119086 4197921 191 18259708900057546446 44249763 50 17916290805550574394 5171179 24 18125993013232156529 550186 72 18335981961500301397 6700243 42 17842027608330417750 9896288 288 18129385900194946025 > 682.75 18.43 5.56 1.2 13.98 3.88 -0.11 -2.04 0.96 -7.55 -0.19 0.71 -0.19 0.69 > 1441.979 > 374.9 > 2 5 10 $$$$