58970468 -OEChem-05032423573D 73 77 0 1 0 0 0 0 0999 V2000 -6.4812 -1.1645 2.2284 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5940 -1.5504 1.2199 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8508 0.2665 2.3760 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 -2.6361 -0.6913 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 0.0935 -0.4048 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 -0.9916 -1.3121 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 2.0671 0.8602 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6303 1.4563 -1.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -3.9952 -0.2548 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1754 -4.3066 1.1596 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4382 -4.9699 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 -3.3050 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 -3.6001 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 -4.7224 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 -3.3484 2.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 -1.9363 -1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5696 -0.8718 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 1.0263 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 -0.0432 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 1.0181 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9253 -0.0854 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 2.0040 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 2.1446 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 0.8913 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 1.9372 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 2.7976 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1912 0.8132 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 2.9457 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 1.8597 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0166 0.1339 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0966 4.1915 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8079 2.0194 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 0.5165 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3805 0.1131 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4723 4.3513 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4946 -0.5627 1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3279 3.2653 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9619 1.4144 -1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8702 0.7631 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6911 -3.2255 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 -5.0974 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 -5.8219 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 -5.3811 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -2.5626 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0534 -4.0354 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 -4.3577 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 -3.0972 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0845 -5.5051 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0796 -5.1912 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0504 -4.0231 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 -2.5041 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 -3.8728 3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5867 -2.9406 2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 -2.6327 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 -1.4090 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 2.9531 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 -0.9017 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 2.8299 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8219 1.1645 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 2.7649 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8505 2.7039 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 3.7902 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 2.2570 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4430 5.0467 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4884 1.1833 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7077 -0.1504 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2054 0.5726 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 0.0332 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8771 5.3211 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0786 -0.4025 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3989 3.3897 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2930 1.9366 -2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9294 0.7603 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 2 0 0 0 0 6 17 2 0 0 0 0 6 19 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 7 56 1 0 0 0 0 8 27 1 0 0 0 0 8 38 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 18 20 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 21 24 2 0 0 0 0 21 57 1 0 0 0 0 22 25 2 0 0 0 0 22 58 1 0 0 0 0 23 26 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 30 2 0 0 0 0 28 29 1 0 0 0 0 28 31 2 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 36 1 0 0 0 0 31 35 1 0 0 0 0 31 64 1 0 0 0 0 32 37 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 39 2 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 69 1 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 M END > 58970468 > 1.4 > 1 130 153 110 115 123 75 142 159 137 76 86 105 124 11 161 16 89 13 97 134 30 69 168 150 145 64 23 117 139 114 88 169 122 38 129 79 21 167 140 143 84 156 27 81 66 42 146 111 91 128 48 152 141 59 26 154 24 165 65 170 160 83 51 31 60 57 135 163 56 126 49 125 155 162 28 74 45 118 132 98 151 100 148 12 50 112 46 80 36 136 15 41 33 119 109 22 102 25 93 101 55 94 138 90 34 61 95 133 147 78 58 113 9 85 158 116 131 32 108 92 17 63 67 29 37 149 54 43 103 14 39 70 106 104 121 157 6 87 62 127 82 20 4 68 8 73 144 2 52 71 53 77 99 47 35 19 7 166 40 164 120 72 10 44 5 107 96 3 18 > 43 1 -0.34 12 0.27 13 0.27 16 0.41 17 0.48 18 0.41 19 0.31 2 -0.34 21 -0.15 22 -0.15 23 0.37 25 -0.15 26 0.14 27 0.31 28 -0.14 29 -0.14 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 0.14 34 -0.15 35 -0.15 36 1.16 37 -0.15 38 0.16 39 -0.15 4 -0.81 5 -0.62 56 0.4 57 0.15 58 0.15 6 -0.62 61 0.15 64 0.15 65 0.15 69 0.15 7 -0.87 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.62 > 9.2 > 10 1 4 cation 1 7 donor 1 8 acceptor 3 5 6 17 cation 3 5 7 18 cation 6 19 20 21 22 24 25 rings 6 28 29 31 32 35 37 rings 6 4 9 10 11 12 13 rings 6 5 6 17 18 19 20 rings 6 8 27 30 34 38 39 rings > 39 > 0 > 2 > 0 > 0 > 0 > 1 > 8 > 0383D16400000001 > 109.1714 > 50.924 > 10050765 1 18268146453531985453 102385 1 18124034525020055896 10675989 125 18272088331814377560 11062273 19 18199187283134062364 11135926 11 18271530879160307617 11181472 205 18340763725122362377 11204353 107 18409173220376846531 11763715 3 17548160835096040742 11991303 11 18120660390422181052 12522641 126 18412819175559178774 12539765 74 17676207995923245448 12977781 61 17969241034385402787 13540713 5 17916873392042154577 13560911 23 18050284760984413858 13636023 51 18335696114182521007 14028597 1 17560817527695577352 14150023 24 18339634668097468056 14150023 79 18408878555749631508 15183329 4 16845298288426783613 15347591 1 18340202974323701845 15400415 2 18053097613147030772 15664458 105 18117836594931989290 15890870 6 18340486781357111820 15927050 60 18269831076659003902 16096371 109 18411140255621390992 16114785 44 17694498548435153170 16993438 75 17761490688609908458 19315958 150 18408325485033497513 19319366 153 18343017826652552180 21360443 120 18412545448899025724 21703447 108 18262796242249793829 22311459 1 18341889740339168205 22889206 1 18114452388315357410 23522609 53 17489322858194772561 23559900 14 17895483523237027839 249999 5 18411696578397699598 25269216 80 15142118429610834507 3178227 256 18198916979130243185 3411729 13 18412541016112675782 4073 2 18409167749267739631 437795 51 18335994111983289326 4403749 210 18048031058379286808 5109719 28 18411422838562500768 5265222 85 18121221149874131476 59521660 218 18411981338560168340 6376802 90 18040429963636730701 6669772 16 18409731785130812806 6673363 416 17764322648539246638 > 755.88 20.4 6.72 1.62 21.66 6.25 0.48 -13.39 -0.45 -19.96 1.04 1.98 1 2.4 > 1642.767 > 415.3 > 2 5 10 $$$$