57539020 -OEChem-04262411093D 53 57 0 1 0 0 0 0 0999 V2000 -2.3076 -2.4924 -2.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 0.0873 0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -2.4996 1.4397 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.4865 -2.7533 -0.2545 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 0.9012 0.3679 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5142 -0.6264 -0.4236 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 -1.4865 0.4730 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1898 -3.2701 -0.6248 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8227 -2.1465 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 -4.2494 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 -3.5373 1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 -0.4241 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1784 -1.8922 2.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 -2.4044 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 1.6009 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0741 0.6252 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 -1.8980 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 2.9620 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 1.0123 -1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 -0.4034 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7643 3.3293 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6523 2.3734 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3748 0.6151 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9947 1.8195 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1376 1.4410 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 3.1858 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 2.3343 1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 4.1085 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 3.6877 1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 -0.9757 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3145 -3.8107 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4003 -1.3819 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -2.5651 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 -4.7951 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 -4.9971 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 -4.2956 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 -3.1095 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -2.5786 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 -1.1983 2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -2.6602 3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 -1.3530 3.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 1.2983 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 -2.3862 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5601 -2.2032 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8263 3.7019 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0196 0.2773 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0467 4.3792 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6143 2.6897 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0351 0.5058 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9429 3.5277 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 2.0003 2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9017 5.1680 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 4.4263 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 38 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 42 1 0 0 0 0 6 12 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 57539020 > 0.8 > 1 130 169 21 131 221 106 75 49 100 16 205 116 186 7 39 138 120 128 24 160 102 214 166 57 222 44 77 50 81 129 220 55 163 40 134 225 83 47 15 194 121 8 215 67 195 79 145 224 114 58 112 85 62 139 87 28 13 161 14 207 125 37 43 113 68 127 181 119 108 153 90 227 183 89 99 159 196 93 9 164 25 118 56 63 212 84 23 66 173 197 201 208 199 3 188 31 193 137 157 74 54 6 33 10 147 35 182 165 198 180 17 156 191 64 151 36 2 204 104 143 80 105 187 202 136 29 27 142 53 71 110 206 171 184 88 69 149 38 168 61 51 140 103 111 124 132 174 148 135 176 91 172 152 30 192 20 82 52 73 11 98 189 167 42 92 177 101 123 48 115 94 213 76 65 146 97 41 158 72 178 78 19 22 141 223 26 32 18 209 185 170 59 219 200 150 60 190 34 175 218 117 107 109 5 217 126 45 155 133 46 95 203 4 122 86 226 179 162 70 12 210 154 216 144 96 211 > 37 1 -0.57 11 0.27 12 0.01 13 0.27 14 0.57 15 -0.15 16 0.23 17 0.24 18 -0.15 19 -0.15 2 -0.28 20 -0.04 21 -0.15 22 -0.15 23 -0.15 25 0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 38 0.37 4 -0.73 42 0.27 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 0.45 8 0.3 > 6.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 donor 3 5 6 12 cation 5 2 20 23 24 25 rings 5 5 6 12 15 16 rings 6 15 16 18 19 21 22 rings 6 24 25 26 27 28 29 rings 6 3 7 8 9 10 11 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 036DF9CC00000001 > 45.7923 > 56.033 > 10291535 26 17905049497399368050 10670039 82 18342175621872170780 10794284 68 10954039069983568024 10871710 139 18341048635776640535 10937287 8 18409450271499084734 10940486 97 17914033331595468654 11059048 146 18128546972247946601 11211813 163 18339941367839121404 11273773 38 17979641134563049340 11434127 23 18270122434571377180 11476731 118 17260187121874566184 11478447 147 17033288109989841445 12633257 1 17756137895884690651 12788726 201 18194955472952133738 12978246 48 18269550529869359121 13761468 95 17915767381553300640 14114206 34 18126826408485631005 14117953 113 17475787659281510477 14251757 17 17559698190556512390 14251757 5 18124318460985718092 14251764 75 18269284469446449313 14279260 333 18343305877772585764 14289585 56 17822578184001279484 14790565 3 18408325480173852518 14918310 93 13812466600451699056 15463212 79 18409728490880406049 15575132 122 18410294739911808877 16112460 7 18261382365735099472 161222 10 18264230113035088556 16992787 43 18412541038568798293 17809404 112 16515971359268962765 17921350 177 17321537185662981029 17974551 9 15217778924956169639 19311894 1 18201732729666492044 21033650 10 17900564546905177590 21796203 349 17115548067423807594 21859007 373 17985826180603478616 21860390 5 17829612759973082562 21864079 5 18410569574494871071 22393880 68 18342176657002142896 22907989 373 18272639144189447677 23559900 14 17484515638617564775 3493558 16 17395578745845146284 3534868 343 17910916264113706303 437795 83 17617675684141613140 469060 322 16517087535011371975 474144 1 18263629697833335456 5048184 11 18340770334401141537 50677037 204 18047195425754313828 5171179 24 16678659871186813947 53794403 172 17980486663890633245 550186 7 18056495060609351516 5895379 119 18199740345819547594 7288768 16 17894631495555847099 9980921 221 18120116098234345276 > 565.14 11.07 6.37 1.66 5.4 0.47 -0.59 -12.98 3.43 -1.71 -0.92 0 1.03 -3.32 > 1242.323 > 304.6 > 2 5 10 $$$$