69814076 -OEChem-04232408393D 56 59 0 0 0 0 0 0 0999 V2000 5.3404 -2.3200 -1.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0165 2.3224 0.0988 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9226 -0.6084 0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 -1.0990 -0.4206 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7491 1.3260 -0.7675 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5393 2.5609 -0.2818 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6848 -0.4395 2.2002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 -0.4848 1.7393 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7310 0.3010 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3607 1.7698 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3415 -0.6308 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3245 3.5289 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4216 2.6200 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0018 -1.4653 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 -1.3023 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 -0.9897 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6177 1.3184 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1080 -0.5399 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6355 0.5300 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3258 0.7809 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 -2.3863 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 -0.0620 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -0.8278 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 -2.2299 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 0.0943 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1482 -1.3094 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4396 -0.7884 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 -0.8716 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 -1.0608 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2416 2.5525 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 -0.2892 2.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2212 -0.0344 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8028 0.1949 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2699 1.8239 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5966 2.3533 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6366 -1.6561 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8583 -0.3548 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6137 0.0442 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8027 3.9296 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3148 4.3140 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2887 3.2991 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5377 3.3397 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9075 3.0385 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9836 1.7151 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5234 1.3946 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -3.3620 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7746 0.8152 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 -3.0893 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 1.0713 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9661 -2.3347 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2488 -1.3845 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 -1.9169 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2737 -1.3671 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8026 3.4458 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6823 1.0871 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 0.0223 3.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 38 1 0 0 0 0 4 18 1 0 0 0 0 4 28 1 0 0 0 0 4 52 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 55 1 0 0 0 0 6 30 2 0 0 0 0 7 23 1 0 0 0 0 7 31 2 0 0 0 0 8 28 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 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 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 29 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 56 1 0 0 0 0 M END > 69814076 > 1 > 7 121 122 26 60 146 46 169 72 16 87 200 202 106 206 185 125 153 108 205 101 19 42 143 137 93 79 81 145 49 22 43 69 70 32 24 187 71 114 197 160 29 44 181 135 184 13 104 159 31 75 34 63 208 67 59 155 117 51 99 154 68 89 198 141 170 40 21 189 27 52 194 209 188 180 175 66 195 156 126 86 9 12 47 164 139 128 183 109 57 119 182 191 105 110 83 18 162 20 123 124 147 168 199 64 152 166 6 136 161 15 151 30 172 140 190 33 138 54 53 116 96 55 171 4 207 100 98 17 176 118 201 142 41 174 58 45 38 157 132 97 90 102 74 50 196 131 129 11 56 78 10 134 150 35 193 179 148 127 111 84 77 95 5 62 130 73 2 14 103 115 158 173 65 204 177 113 178 88 91 107 25 94 203 144 61 1 48 80 28 167 23 120 192 163 8 36 149 112 165 85 76 186 92 82 133 37 3 39 > 41 1 -0.57 10 0.27 11 0.3 12 0.27 13 0.27 14 0.54 15 0.09 18 0.1 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 0.31 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.41 29 -0.15 3 -0.73 30 0.14 31 0.47 38 0.37 4 -0.6 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.3 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.27 56 0.15 6 -0.71 7 -0.62 8 -0.62 > 9 > 12 1 1 acceptor 1 2 cation 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 3 4 8 28 cation 3 7 8 31 cation 5 5 6 17 19 30 rings 6 15 16 21 22 24 25 rings 6 17 18 19 20 26 27 rings 6 7 8 23 28 29 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 0429473C00000007 > 90.0635 > 61.125 > 10 15 13046239255637271247 10029044 110 18259984881270484476 10533779 47 14346070859068840184 10677351 14 17988356062094982287 10835480 77 18409171034712161818 11135609 187 18341895203663883546 11181472 205 18270404858455894954 11387372 6 10591755485351452417 11408170 108 11167943572252032773 11408170 132 17846497006774565400 11456790 92 13839980023969721462 11607047 141 17241316959999742842 11638347 137 9439399142779504247 12838862 33 16226038990957599223 13673619 4 12751525072101078202 13782708 43 12103843440964813330 14117953 113 14548729591621951637 14251757 52 18261108591476663824 14344974 52 18335417994097494663 14931854 50 17632300064256830162 15064986 266 18342174519010529183 15183329 4 18059008372945779267 15198563 99 15769779001296362745 15247644 1 11383243355841931829 15276724 80 18263640680413202125 15979999 66 17917708023982784336 16728433 281 17986675857946603873 16991971 28 15267342941993804720 16993089 31 11167950142950576432 16994733 274 18259981574145062425 1754908 1 12901549052459219780 1754911 235 18272655653885608084 17686467 74 18040997380455931431 1818759 1 13254794659774260397 18643901 69 13326857733821244473 195137 175 18343025475799441073 2026 5 12607142677357332268 20554085 129 17023177262999458746 21033648 29 17530970206834035802 21102433 48 7853557013124027249 21362857 166 16271657685660345110 21792961 116 17704070660828881215 21792965 169 17132116854000657857 21795232 338 18334866048272812059 23559900 14 16916483931948575099 23576562 1 18268992166365834884 24771293 8 18040432209055132021 3004659 81 17846207827095971747 3178227 256 14346087394998579263 33532 11 10015865379766727004 3633792 109 18343024389404557426 3711267 37 18261684654066285445 4073 2 18261114063250006331 4339292 15 14333130728871016078 4516262 110 17896310330601656047 4616759 239 14562817608792808845 4760202 170 18343297089848537336 504579 68 17346601902375773616 5104073 3 13696169456523368298 5265222 85 18343020025861164823 5470011 282 17918278645016158654 5937810 71 18272940384511423721 6058803 2 16841658712171674114 6475588 51 18335137532180425493 6691757 9 15430033314032759403 70634741 139 18270685393167914923 9980921 177 16878214295909174192 > 597.23 32.13 2.96 1.4 5.86 2.16 0.72 28 -12.61 4.14 -0.26 -0.61 -0.25 0.61 > 1294.767 > 326.3 > 2 5 10 $$$$