264884 -OEChem-04252409113D 39 41 0 1 0 0 0 0 0999 V2000 2.3084 0.8083 -0.9057 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 -2.3101 0.8001 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 -0.6591 1.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9002 1.0171 -0.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 0.2500 -0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 -1.6675 -0.8394 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4960 0.6852 0.3042 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5689 -1.3402 -0.5535 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 -0.2717 -0.4665 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1446 -0.9191 0.7328 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6038 -0.6325 0.4496 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5295 0.7638 -0.1475 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7011 1.0942 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0553 -0.4183 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 1.4995 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0906 0.4192 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 1.6313 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3838 -0.0885 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 -2.0425 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4583 2.1321 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7052 0.0488 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 -0.9686 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8329 -0.4723 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 -1.3682 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 1.5176 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5956 2.1037 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7574 0.3976 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6658 2.1917 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9219 -2.4224 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -0.0052 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9649 2.5188 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6309 1.2353 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6495 -3.0418 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4682 2.5221 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8582 2.4790 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1107 2.5827 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2402 -0.4389 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3836 0.7756 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4692 -0.7028 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 29 1 0 0 0 0 3 11 1 0 0 0 0 3 30 1 0 0 0 0 4 13 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 19 2 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 18 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 31 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 264884 > 0.6 > 104 113 238 1 205 172 116 41 99 121 186 130 169 237 244 220 109 106 183 245 40 43 161 170 84 125 21 126 221 37 239 90 195 144 57 9 147 152 124 74 233 32 143 231 128 171 212 162 2 91 27 59 242 246 203 12 209 133 87 26 225 82 182 47 202 224 164 131 193 20 66 153 56 98 191 219 64 3 79 115 76 101 241 167 198 201 141 151 102 30 111 127 158 95 45 10 14 105 88 117 31 63 34 236 216 86 140 138 50 177 180 136 166 132 13 4 23 150 222 58 8 226 44 96 108 185 22 68 17 39 110 154 80 38 163 146 145 48 232 157 188 227 149 204 24 240 51 197 156 181 243 92 178 81 160 11 65 61 190 89 135 6 73 46 148 196 18 168 55 100 187 16 230 134 223 107 179 97 175 112 29 122 78 235 5 75 199 217 83 184 206 207 194 25 120 229 53 42 15 118 71 103 60 69 114 49 77 28 200 218 36 189 62 19 35 119 142 173 52 211 213 123 54 214 192 70 159 139 137 72 174 67 7 93 210 228 33 155 94 176 85 129 165 215 234 208 > 26 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.11 15 -0.3 17 -0.15 18 0.41 19 0.47 2 -0.68 20 0.37 21 0.37 28 0.15 29 0.4 3 -0.68 30 0.4 31 0.15 32 0.4 33 0.15 4 -0.68 5 0.05 6 -0.57 7 -0.84 8 -0.62 9 0.54 > 4 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 cation 3 6 8 19 cation 3 7 8 18 cation 5 1 9 10 11 12 rings 5 5 14 15 16 17 rings 6 6 8 14 16 18 19 rings > 21 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 00040AB400000068 > 63.0045 > 66.204 > 10759866 29 18337113362779084554 11132069 177 18202562856729285511 11578080 2 17973687468167303268 12107183 9 17613995197177373785 12236239 1 18334296474529818724 12390115 104 17631188393982919089 12403814 3 18040994029922725621 12553582 1 18341606036157561397 12596602 18 17749111084686075473 12616971 3 18113889460373990890 12788726 201 17703233897387105217 13140716 1 18200871906962329977 13583140 156 18041292036207699945 13760787 19 18410573998041725343 13760787 5 18113892771287380478 14341114 328 18408603664741546730 15196674 1 18412545396673479351 15342168 16 17314245512811448988 15375358 24 17489866033696288693 15375462 189 18335695040171782003 15415430 112 18271807959957790855 16752209 62 18130775798444803759 1813 80 17095531642844786614 19050596 39 18408878538490608522 19784866 170 18202006525130738895 200 152 18186517713340961000 20510252 161 17774163379689024121 20645477 56 18202285805779957821 20645477 70 16443339846020434082 20681677 155 18343024414589039027 20715895 44 17759797049308195917 21267235 1 18337398149318330066 21421861 104 17970341516902419754 23366157 5 18048307031640443825 23402539 116 18272087231948627316 23557571 272 17774730864790059454 23559900 14 17846227626794434244 26918003 58 17603307059228506513 296302 2 17822010916987968102 300161 21 18408880750314434820 34797466 226 17346324846683449476 34934 24 18411136922462732629 3545911 37 18272376369046818964 4340502 62 17313394422065491875 474 4 17894919563528714652 5104073 3 18408037429132655514 542803 24 18260269654966174820 59755656 215 18201167555426173878 59755656 520 17603588556144608682 > 388.77 11.31 1.97 1 2.1 0.34 -0.11 -3.09 -0.96 -0.96 0.08 0.67 0.2 -1.42 > 835.558 > 213.8 > 2 5 10 $$$$