25245903 -OEChem-03262311233D 34 35 0 1 0 0 0 0 0999 V2000 4.7099 -1.4964 0.4136 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 0.0211 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 3.3817 -0.9341 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 3.0427 0.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6546 -0.6007 -0.4889 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 -2.7835 -0.3906 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0080 -1.6852 1.7554 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9774 -0.6493 0.4804 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0446 -0.0921 1.8848 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.0045 -1.3067 0.2411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -0.0242 -0.1820 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3600 2.3468 -0.0522 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1376 2.1307 -0.0968 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8721 0.9900 -0.5048 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2659 0.6923 0.3988 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2794 0.6854 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 -0.0311 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 -0.6303 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7242 -0.6813 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 -1.2963 -1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6222 -1.3194 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9894 -0.6940 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6948 2.6058 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 2.2505 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 0.8888 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 0.6307 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 0.7044 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9938 1.4178 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 3.1460 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 2.9357 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6033 0.4942 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.5692 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3255 -1.7858 -2.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4658 -1.8412 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 29 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 16 1 0 0 0 0 9 22 1 0 0 0 0 10 22 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M CHG 4 6 -1 7 -1 9 -1 11 1 M END > 25245903 > 0.8 > 1 111 21 86 61 210 176 97 233 94 240 60 144 250 255 151 64 80 45 271 216 30 252 128 268 158 107 10 126 239 52 253 18 116 76 38 220 93 266 5 44 139 225 6 201 35 83 226 269 51 237 218 81 132 258 247 123 29 96 43 150 274 207 175 138 37 189 34 23 259 134 211 267 161 206 20 57 190 102 9 203 101 229 238 198 99 273 212 140 192 178 62 141 104 171 39 11 224 100 27 275 257 166 167 54 188 234 209 65 181 129 105 91 36 125 205 196 241 87 122 148 185 48 155 124 69 204 95 270 246 41 78 230 92 179 195 2 114 245 75 223 172 170 219 31 82 186 183 115 72 165 117 68 162 272 119 227 106 85 168 24 19 263 12 177 50 169 17 261 214 173 113 187 14 251 191 215 28 130 71 84 13 228 133 231 222 243 202 103 254 131 3 70 154 59 145 213 58 163 120 73 232 194 8 262 244 121 53 108 248 98 264 15 118 208 265 22 142 182 217 112 184 180 193 26 256 174 109 77 200 152 56 197 46 164 159 147 89 160 242 16 236 235 146 135 137 79 157 74 49 249 25 221 32 110 55 63 90 136 260 149 47 7 88 199 143 67 4 66 153 42 33 40 127 156 > 28 1 1.37 10 -0.9 11 -0.21 12 0.28 13 0.28 14 0.28 15 0.77 16 0.28 17 0.21 18 0.21 19 -0.18 2 -0.56 20 -0.15 21 -0.15 22 0.98 29 0.4 3 -0.68 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.68 5 -0.55 6 -1.03 7 -1.03 8 -1.03 9 -0.9 > 6 > 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 9 10 22 anion 4 1 6 7 8 anion 5 2 12 13 14 15 rings 6 11 17 18 19 20 21 rings > 22 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 018138CF00000001 > 64.054 > 71.158 > 10062212 137 17845652676665756807 10730089 43 14620789444553987642 11128504 68 12901551242950698850 11265709 11 18411417306813383124 11578080 2 17915715713345410305 12107183 9 18341061722684526897 12236239 1 18130509733989663627 12422481 6 17844538712151191407 12553582 1 18411693279868448462 12633257 1 18342458183544699071 12788726 201 18271542926290430376 13551218 46 18202004287432126951 13955234 65 18192436500419138672 1420 369 18410573955551274050 14251764 30 17386015000511810747 14739800 52 16772383148206768688 14840074 17 18201998811591398262 15042514 8 18196095438961617440 15537594 2 18341335569530307422 15806764 133 17095793421576303221 15842332 3 17843679121817956653 15885798 251 18412547604270728164 17492 89 18120089490764337066 17980427 23 16128084659195239409 1813 80 18337682940188894948 193927 3 18187651271485878274 19784866 135 18271523109084142217 19784866 140 17967810531076163867 20600515 1 15913339021878249691 20645477 70 18114741650135411192 212916 134 16272216292753268719 23175994 123 18186519908338261805 23559900 14 16805321141262872247 25147074 1 17916299631307116645 2838139 119 11023827236523110026 345986 75 18341043038795950832 34797466 226 16153992477645066655 351380 3 18410573976999821186 46194498 28 16660648500754882838 465052 167 18338244850723716103 5104073 3 18127402359922391786 56633871 153 18131350761037098103 573450 72 17489305338885722847 621550 5 17530683221166248117 7064713 232 17203890760030221287 7970288 3 18335699404001882570 8863177 126 17823711943566469827 > 398.79 11.99 2.82 1.34 1.18 2.02 -0.02 -9.72 3.81 2.85 -0.32 -1.03 -0.43 -1.28 > 824.204 > 230.8 > 2 5 10 $$$$