53347939 -OEChem-05122403023D 63 66 0 1 0 0 0 0 0999 V2000 -8.5464 -1.0329 1.3646 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7751 -1.4849 -1.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 1.9251 0.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 0.9032 -0.6525 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 -1.8741 -0.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 0.9789 -1.2462 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 0.0978 -0.7157 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 2.1913 -1.5279 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1126 2.1217 -1.1634 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3987 1.4212 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1248 0.8987 1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 2.9517 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 -3.0911 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 1.4734 2.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4064 3.5228 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 2.9989 2.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 -4.3229 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 -3.3091 1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 0.0544 -1.7220 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2658 -4.5709 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 -3.9567 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6052 -1.1637 -1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 1.2148 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 0.8110 -2.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 0.6271 -1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 0.8595 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5627 0.4031 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6618 1.2620 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6956 -0.8998 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8938 0.8181 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9275 -1.3437 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0265 -0.4848 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4035 1.0752 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 -0.1924 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1157 1.1366 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 3.3905 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 3.2978 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1393 -3.0488 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1166 1.0892 2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 1.1329 3.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 4.6172 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 3.2562 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 3.3740 3.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 3.3857 3.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 -4.2017 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 -5.1818 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7496 -4.0082 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 -2.3896 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 -0.3126 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 -5.6387 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 -4.0775 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 -3.2045 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5811 -4.7093 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 -1.5558 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 1.0834 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2611 0.1976 -3.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 1.7319 -2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 1.0170 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -0.4660 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5894 2.2825 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 -1.5961 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7418 1.4981 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0168 -2.3615 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 5 54 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 26 2 0 0 0 0 8 9 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 M END > 53347939 > 1 > 1 121 46 181 261 67 31 228 279 205 38 195 36 127 112 165 220 73 51 273 237 268 11 33 178 190 241 143 125 147 160 177 142 106 70 163 280 59 113 68 249 18 168 75 47 57 204 111 233 173 124 25 24 202 95 12 290 58 116 21 74 45 238 17 226 278 140 89 69 65 186 108 19 35 254 154 88 281 253 283 60 244 118 248 128 285 81 71 43 218 48 110 152 167 155 272 216 162 34 109 10 139 236 275 247 99 42 62 224 264 135 221 123 103 114 94 179 185 137 90 126 149 22 174 282 161 115 13 222 211 232 260 235 41 96 37 117 198 172 119 64 72 171 87 136 23 134 200 92 144 93 39 130 107 101 5 100 212 270 284 214 82 170 201 265 243 26 225 15 164 84 255 207 53 141 44 231 245 97 240 182 9 209 267 146 105 259 153 286 266 16 257 219 6 40 63 49 156 229 77 7 30 148 203 217 3 78 80 50 230 256 54 138 166 79 56 151 32 193 14 227 234 150 86 191 129 206 85 52 184 258 274 132 246 120 102 122 251 61 192 83 263 176 196 29 55 76 131 20 289 183 66 252 169 4 277 210 104 242 250 288 189 271 287 197 2 8 239 269 145 208 187 159 223 215 194 158 199 91 213 180 28 157 262 175 276 98 27 188 133 > 27 1 -0.18 10 0.3 13 0.3 19 0.36 2 -0.57 22 0.57 23 0.57 25 0.32 26 0.46 27 0.05 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.18 4 -0.66 5 -0.73 54 0.37 6 0.58 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.71 8 -0.42 9 -0.23 > 11.2 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 3 7 9 26 cation 5 13 17 18 20 21 rings 5 6 7 8 9 26 rings 6 10 11 12 14 15 16 rings 6 27 28 29 30 31 32 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E066300000001 > 63.8997 > 40.597 > 10316853 100 18260834803764023562 11070050 100 18200861993882652488 11443803 9 17314809584273879788 117089 54 17765445240192318463 1200032 147 17131833235128358552 12596602 18 17632019749474807291 12925494 130 18121492454779767717 13533116 47 18337678525331805215 14565420 104 18200589323304061689 14725015 67 17896875461549891627 15347590 135 18272646896068003601 15475509 35 18410577245200687343 17909252 39 18337672988454335939 18681886 176 17895205432584134452 19301679 30 18040437673239897521 1979834 28 18333731342664328913 21133410 38 18200301243364696575 21703447 108 18343016649278125401 21716022 299 18050030813197136382 21779490 81 16916523518762493019 22149856 69 18261971699857652505 23081809 10 15140675887445572341 23559900 14 18042402435266049357 3004659 81 17168152260462503013 3178227 256 18341887486123838106 437795 51 18343303665547988126 5104073 3 18272091548734105865 58260988 521 18189877779012358130 653340 110 17979630461669837798 86090 222 18114471101856637227 > 618.79 16.84 5.15 2.15 43.37 6.06 0.47 -2.82 6.12 -8.5 1.83 -3.16 -1.1 3.28 > 1294.22 > 351.3 > 2 5 10 $$$$