68249278 -OEChem-03292406243D 44 46 0 1 0 0 0 0 0999 V2000 -1.1648 -3.0022 0.9159 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 0.2446 -0.2864 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 -1.3346 -0.6188 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 4.8040 1.2092 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 -1.0915 0.1898 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4916 -2.1282 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 -1.3118 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9172 -2.2243 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 -0.7009 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 -2.1252 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8827 -0.9035 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 -2.3278 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 -1.1481 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 1.1374 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 -1.7169 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6622 2.5446 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8920 -0.2025 -1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 -1.9096 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2494 -0.0181 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1493 -1.7255 0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 2.9586 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8779 -0.7797 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 3.4978 1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 4.2943 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 5.1691 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 -1.1925 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 -3.1287 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 -1.9050 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 -0.0742 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 -2.6086 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 -0.7383 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 -0.4307 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4162 -2.9617 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 0.9059 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 -1.8753 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 0.3980 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 -2.6610 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8168 0.7183 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6402 -2.3181 1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 2.2617 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9347 -0.6364 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 3.2380 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 4.6397 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 6.2212 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 14 2 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 31 1 0 0 0 0 4 23 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 30 1 0 0 0 0 11 15 2 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 16 23 2 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 68249278 > 0.8 > 1 236 13 223 211 60 196 114 54 184 132 169 115 27 157 90 98 229 89 145 214 187 76 199 240 32 152 258 202 24 256 172 143 163 141 41 191 231 177 255 28 245 230 15 235 257 74 25 101 95 30 213 56 185 129 69 262 137 241 217 50 208 42 104 135 201 126 12 108 227 238 110 139 248 144 232 270 179 34 62 260 228 4 253 81 67 226 242 140 84 234 40 52 142 164 43 244 131 268 151 168 269 10 130 103 53 216 165 167 122 133 46 147 70 249 225 267 73 18 7 181 71 37 92 117 264 88 220 80 174 20 113 58 86 175 161 66 156 176 39 154 212 247 105 5 261 26 166 11 182 124 153 61 246 186 3 203 218 271 233 33 107 180 162 251 149 194 82 127 136 45 35 64 19 159 192 259 94 79 51 120 68 158 204 31 6 200 78 148 224 22 97 109 91 209 2 128 93 263 266 160 150 210 215 123 190 125 106 47 38 59 83 111 189 219 239 116 265 55 121 138 9 49 195 29 173 250 155 134 207 57 221 75 99 183 85 193 205 112 198 77 36 254 17 146 170 222 44 14 87 21 197 65 8 178 119 23 96 100 63 237 206 171 102 188 252 48 72 118 16 243 > 41 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.12 14 0.3 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.7 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 0.16 29 0.15 3 -0.55 30 0.15 31 0.37 32 0.15 33 0.15 34 0.06 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.39 6 0.06 7 -0.14 8 0.57 9 -0.15 > 7 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 13 17 18 19 20 22 rings 6 4 16 21 23 24 25 rings 6 7 9 10 11 12 15 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 041166BE00000001 > 74.5567 > 35.522 > 102385 1 17835239330345465315 10688039 33 18336547114438641990 11049842 53 17324087413048738004 11421498 54 18115304454176509386 12293681 160 17974318661588703340 12516196 113 18411417310781601514 12788726 201 18263925449904317058 13134695 92 18411412942604247846 13140716 1 18339640027583637785 13590594 115 18411704274979347657 14068700 675 18060131029904497433 14251757 5 18191299373694371221 14347329 18 16662586806858365143 14363568 33 18264775522273168949 14466204 15 18338800009917510611 14849402 71 18266470973983210361 14955137 171 18340496633283841695 15081414 286 18341331209880090800 15198563 99 18269005189292862692 15420108 30 17556559265754051362 17138139 8 17260136101445770485 17980427 23 17703243865979390011 18785283 64 18121502611733351027 20600515 1 18059872678710045790 20642791 105 18046894984385470434 20642791 239 18044963378589226236 21049683 271 18189345717466970196 21133410 127 17536301885237296773 21285901 2 17916596327870029326 21641784 216 18263098630002518220 23559900 14 18262795298238106043 23576562 1 18268707389213817439 266924 87 18123753054385343846 283562 15 18192713350005844890 3004659 81 17967534541538418814 340366 18 18130786823536422367 345986 75 17896581908993185114 469060 322 18266190430386824656 6086070 43 18335966628925399263 7164475 11 18193277391245099214 7495541 125 18261961850759534307 79837 15 17402886731382635320 9981440 41 17330542662904660851 > 493.68 10.97 6.2 1.18 4.69 12.6 -0.03 -12.46 0.8 -1.09 -1.27 -0.17 0.41 0.53 > 1059.198 > 269.3 > 2 5 10 $$$$