49851182 -OEChem-04242404543D 66 70 0 0 0 0 0 0 0999 V2000 2.7204 0.4531 -0.5588 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -1.5707 -0.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 -0.9140 0.5402 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 -1.5189 0.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6823 0.7250 0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5345 1.2185 0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4017 -0.1151 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9023 0.0653 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4856 2.1500 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8768 0.8610 -1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6462 -0.7779 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2354 1.2983 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6248 0.0145 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7125 1.4689 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1015 0.1863 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6922 2.2605 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 -0.5620 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6217 -1.5317 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 -2.5767 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -0.4998 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5363 -2.5899 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 -0.5130 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5129 0.0858 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2517 2.0207 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 -1.5580 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3063 0.8821 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9559 -0.0680 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6961 1.8554 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5587 -0.4436 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1135 -0.3062 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7779 -0.4145 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 3.1495 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0263 0.9460 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7819 -1.7910 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -0.8920 1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 1.8229 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0675 1.2299 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -0.9807 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7727 0.4805 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5848 1.3978 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6091 2.0757 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2538 -0.8077 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0052 0.7703 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5710 2.8813 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 2.7594 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 -1.7711 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -2.3044 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 -3.3868 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 0.3381 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -3.4063 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 0.2939 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5027 0.6698 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1408 -0.9154 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6669 2.4532 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2177 2.7308 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7776 1.6014 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2660 1.2836 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0000 -0.7715 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5638 -0.4947 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1128 2.8416 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7241 1.2693 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0332 -1.2252 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5750 -0.8145 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4714 1.0707 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 0.0049 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6325 0.4583 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 25 1 0 0 0 0 2 30 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 3 46 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 47 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 64 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 25 2 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 28 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 M END > 49851182 > 1 > 1 88 221 180 173 171 81 219 163 91 75 187 229 132 103 266 5 159 67 24 237 97 104 256 232 50 218 29 194 125 172 109 18 33 184 169 70 96 129 28 48 212 170 181 175 177 100 268 118 139 228 231 136 263 55 250 223 54 69 113 252 64 258 203 243 128 106 123 155 51 251 65 217 105 182 200 108 3 161 27 272 72 90 226 32 30 211 10 247 56 220 241 35 25 202 61 39 144 80 117 53 267 145 242 133 198 209 45 201 112 222 193 86 57 99 176 124 262 189 174 135 13 74 134 14 127 26 168 107 152 42 157 260 178 141 190 240 149 101 126 12 160 239 183 196 85 254 199 2 47 116 138 147 249 23 261 216 150 191 148 111 76 156 151 188 114 233 73 49 58 40 213 137 214 6 36 227 234 253 246 94 142 206 110 8 248 21 146 269 265 15 66 93 257 16 255 235 41 273 197 122 165 140 7 215 52 9 89 20 166 164 208 230 4 244 259 264 179 204 102 43 205 158 92 38 207 225 11 98 37 143 44 162 82 195 78 77 185 167 131 83 115 63 236 84 31 68 186 60 95 59 22 120 224 87 121 19 79 71 271 270 17 238 192 46 210 119 62 154 245 153 130 34 > 27 1 -0.57 17 0.69 18 0.12 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.27 24 0.27 25 0.08 26 0.27 27 0.27 28 0.27 3 -0.73 30 0.28 4 -0.55 46 0.37 47 0.37 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 6 -0.9 64 0.36 7 0.3 > 11.4 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 6 cation 1 6 donor 6 18 19 20 21 22 25 rings 6 5 6 23 24 27 28 rings 6 7 8 10 11 13 15 rings 6 7 8 9 11 12 14 rings 6 7 9 10 12 13 16 rings 6 8 9 10 14 15 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F8AB2E00000001 > 77.8726 > 78.56 > 10 15 17676205763062081731 10076449 9 12895353288127082371 10162869 55 17531245098121754023 106641 1 15068625989313493551 10904742 90 18413387631914329247 11061554 47 18342733014086092417 11135609 127 16987988527546068616 11181472 205 17632025135063187475 11386260 185 14620500255520933203 11408170 108 11097847455360485505 11607047 74 8646186170668769170 11638347 137 14201112397277162720 11966995 178 18409732833725474646 11973864 220 17274269332296463457 12089408 11 18343298151063486439 12539765 74 18272092677793858703 13617811 41 14045743712513864470 13740195 50 18335140934579669467 14026016 60 15195016994368286156 14216079 64 9871750195548020887 14344974 52 17988920103291531639 14428016 86 18410856542987720427 14849402 71 18409729569814093305 15183329 4 17060624403784531090 15198563 99 15123523488038539603 15392192 104 13695591036161024970 15461852 350 17703787059853655847 155225 1 18342175541280908049 15690457 1 8214140755201413449 15706992 2 18412554202237046947 1577012 14 18412255134774248111 15773216 30 16199881548929187935 15840311 113 18334016064431022438 16126227 98 18409448086173367639 16991971 28 10375866386095906367 16992610 120 18409457989782572390 1754908 1 14996285821146092021 1754911 235 17988921168174603621 17686467 74 18335420193548134993 1818759 1 9655575227987129429 19302320 297 17749114417153637372 20105231 36 12468628397465806528 20505436 4 18342731906681011863 20721686 124 18060704966516924294 21033648 29 18197764687460885832 21585482 111 18338233736092691637 21591340 7 18335136519020765159 22224240 67 17749389257091599387 23389318 12 11167935892612851362 23524908 199 17632021853961407566 23576562 1 15553582137517233441 23729398 52 18122346766113458467 24771293 8 18335421249793462293 24893992 56 18410574029008407721 249057 3 15626215845387983831 306946 40 16845278467863947722 3092352 35 18412821383252198103 3178227 256 16588026813874821431 3633792 109 17131839754751693726 3711267 37 18272661125869771697 3991529 128 17385735702835489132 4173938 188 17967822670152058563 4516262 110 18337101273586058391 5385378 56 18040709239279280978 54039377 194 9511455633664964689 5470011 282 13973676269387485193 5758199 1 18334575733694048027 59682541 35 17603308150888580249 59682541 52 16988570087302555054 6081469 158 14261353544009179809 6438161 24 9007055764748292723 67123 10 18343017797046606391 9689198 14 18272654541489013127 9937071 3 8862939494752674421 9953998 17 17168147849979573763 9962374 69 8141791773476336243 > 585.72 37.57 2.3 1.12 67.43 0.21 -0.09 -26.01 1.6 0.49 0.58 -1.42 -0.24 -1.28 > 1248.457 > 318.3 > 2 5 10 $$$$