69247954 -OEChem-04252404203D 44 46 0 0 0 0 0 0 0999 V2000 0.7663 -2.5045 0.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1373 2.2064 0.6392 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9286 0.8485 -0.2297 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -0.1386 0.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8913 0.8339 -0.4091 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4950 -0.8089 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 0.5118 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6612 0.1817 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 1.5034 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 -1.0847 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 -0.3391 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0012 1.7811 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 -1.2830 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 -0.6241 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8108 -1.3603 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1756 -0.8082 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7127 0.9692 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4193 0.4964 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7356 0.1938 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2207 -1.6005 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5216 -1.0973 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5421 2.1230 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 -1.2332 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 -1.6382 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 -0.2320 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 1.0795 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4559 0.9253 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5600 -0.3697 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8349 1.9295 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3994 2.3321 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2594 -1.7485 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -1.7357 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 0.2506 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7656 0.3360 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1985 2.2316 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9215 1.2685 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8049 2.5867 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 0.4593 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 -2.4453 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6514 1.1393 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0312 -2.6160 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3303 -1.7047 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7861 2.9085 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1185 2.2975 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 3 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 69247954 > 0.8 > 1 56 32 43 99 167 31 189 23 79 148 185 60 29 143 172 154 13 194 67 123 114 78 30 2 180 41 46 51 126 47 75 195 95 39 192 45 115 22 190 152 175 111 187 155 81 24 16 130 19 11 109 153 74 150 84 57 93 193 118 10 50 7 165 42 112 64 105 119 132 12 36 146 63 120 38 18 62 5 162 48 4 21 188 176 69 127 88 186 183 73 85 26 8 3 124 156 70 178 182 141 53 28 170 181 137 136 27 76 77 128 151 197 33 166 86 161 179 147 83 89 139 90 65 92 72 68 142 110 6 40 133 129 97 196 103 106 34 149 54 9 91 104 100 107 35 44 102 191 134 177 122 121 117 113 94 98 14 66 20 37 160 61 173 174 101 145 55 164 15 80 168 135 163 125 169 140 184 158 17 96 138 116 71 52 144 25 49 159 58 82 87 59 171 157 108 131 > 27 1 -0.57 10 0.27 11 0.06 12 0.27 13 0.49 14 -0.14 15 -0.18 16 0.03 17 0.08 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.56 3 -0.36 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 5 -0.81 6 0.27 7 0.27 8 0.27 9 0.27 > 6.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 5 2 3 17 19 22 rings 6 16 17 18 19 20 21 rings 6 4 5 6 7 8 9 rings > 22 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 0420A3D200000001 > 48.7896 > 40.754 > 10 15 18040439884499013841 10087517 78 18409164385960726597 10411042 1 17909543206388164367 10595046 47 18411133628429058083 106641 1 17821453469953211699 10730089 173 18272370871456979425 11315181 36 18187643635577429287 11991303 11 16199860773834630332 12236239 1 18408318882608577394 125118 31 18335701602892619344 12616971 3 14634878573314498538 13167372 99 18335419045979386208 13288520 33 9223230750317813219 13631057 29 18337386162914504635 13668630 136 12391511983706881780 13685833 64 8214139659874178110 13785724 45 17831009136348244146 14178184 131 8285612326965576337 14251757 52 18408601492226813752 14251764 18 18187363255184084118 14556957 393 15338570430480563304 14729087 3 18411979174229161576 14849402 71 18188494691162139324 14933364 13 18413671318234324522 15048467 5 18408885131012115618 15183329 4 18273216400056790680 15348495 7 14779841502198295052 155225 5 18056481656101894801 15690457 1 8862941662872278120 1577012 14 18408319991063379146 16989713 51 17416677150111726207 17093844 174 15140955163282580007 17134984 74 14333121971216545732 17780758 139 11530475636835868303 19427546 20 18341888615932800359 20281389 69 17967811630767184988 20526848 3 18408325492847803148 20554085 129 17846486046899123970 20621476 66 18410014325158900394 21150785 3 16056876939952081492 21298829 104 18408045126178766692 22224240 67 16443063902508270851 22288116 15 17846203502285081271 23035841 295 9007061274663936254 23081809 10 18409440397443643930 23559900 14 17560507474364746299 2767999 5 18334574650718321540 312425 54 16081091484836567760 328310 630 18186805806983698605 34797466 226 17131837606956458332 3663271 9 17894910741349430026 397830 11 14635449254409136140 4073 2 18260833708637280930 4340502 62 15936407832412323154 445580 37 18060706078116049481 465052 167 7997970181080771154 5104073 3 17386004044192403818 543368 44 18410575072637961711 5758199 1 18113617893739191178 5937810 71 17489318481164363792 59682541 52 17131562648426610598 6328613 192 18408605885403370264 636775 72 18411417349689800824 7062679 6 18411702067218282185 9980921 7 18114178602569530357 > 425.18 23.83 2.08 0.84 16.23 0.31 -0.03 14.28 -0.92 -1.44 0.03 0.56 0.07 -1.89 > 894.556 > 240.1 > 2 5 10 $$$$