63095921 -OEChem-05042414363D 40 41 0 1 0 0 0 0 0999 V2000 -4.0463 0.7739 1.5370 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 1.2956 0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7929 -1.4407 -0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 1.0001 -0.7528 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 -0.5159 -0.6776 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 1.5861 -0.5224 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3044 0.8705 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 0.2627 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 0.5564 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 2.2578 -1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 1.0676 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1664 -1.1105 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 0.4992 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 -0.8742 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 -1.6790 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6151 -1.2254 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9227 -0.6835 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1678 -2.4780 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3361 2.6886 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 -2.8511 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 2.4035 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 0.2417 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 1.8521 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 1.5983 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8263 2.7164 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 3.0470 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 1.5366 -2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 2.1286 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -1.7473 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 -2.7517 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5973 -1.0579 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8527 -2.2576 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3638 -3.1151 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7170 -3.0466 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3204 3.1684 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 2.8789 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7608 3.1433 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8831 -3.1305 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 -3.1350 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4539 -3.3992 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 9 2 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 63095921 > 0.8 > 2 12 159 149 156 88 51 199 235 85 134 182 141 144 105 8 197 214 135 80 136 53 241 5 33 228 201 90 209 186 110 188 74 35 181 130 153 148 68 73 217 106 46 119 25 208 133 211 34 226 43 57 121 9 234 107 59 103 26 63 64 49 145 89 78 168 229 38 198 15 158 142 183 69 108 172 140 32 61 237 165 127 40 216 223 22 37 220 215 221 114 187 13 75 58 200 23 174 82 146 152 86 99 178 62 150 50 132 137 60 104 92 14 98 54 4 56 238 196 100 55 101 41 169 224 167 29 10 76 206 143 39 166 128 124 48 20 227 147 67 28 81 47 122 118 21 151 170 204 176 24 225 240 230 175 194 233 79 18 19 213 192 30 42 126 109 115 36 27 52 45 113 163 177 202 116 17 139 11 7 44 179 190 95 120 219 65 231 117 96 207 193 232 173 77 123 112 131 71 102 70 222 160 157 161 154 162 239 91 16 66 138 155 195 72 6 171 97 189 129 111 184 236 1 212 218 87 3 164 31 191 205 185 210 94 93 180 84 125 83 203 > 24 1 -0.08 11 -0.15 12 -0.15 13 0.08 14 0.08 15 -0.15 16 0.05 17 -0.11 18 0.18 19 0.28 2 -0.36 20 0.28 24 0.36 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.9 5 -0.57 6 0.45 7 0.41 8 -0.14 9 0.2 > 6 > 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 9 16 17 rings 6 8 11 12 13 14 15 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03C2C47100000002 > 53.0091 > 35.526 > 10680689 15 18041001687648986381 11370993 144 18341338790766263769 11405975 8 18263358084138933481 11552529 35 17702659016241316927 12107183 9 17913222957423255617 12403259 226 18263640680719208740 12403259 415 18260548888112622140 12596602 18 17417540227688295193 12623949 98 18271539674805119447 12730499 353 18339930424056475368 12916754 54 18411982442535750057 13103583 49 17632311072737687995 13167823 11 18344148085487067387 13544653 18 18334580165820560193 13911882 115 18335709398263257306 13955234 65 18343579668857767880 14341114 176 18342184362405145529 14341114 328 17560534966455760571 14350574 20 18337680724228551174 14787075 74 18264207074613954921 15196674 1 18412544318884542827 15880784 105 18341899601704600563 15961568 22 17313107505524324292 17349148 13 15864076459367122657 17780758 139 17845653642827657075 17844677 252 18340774753658849008 1813 80 17749116612377498605 19141452 34 18410579470816445537 20281475 54 18343864415908461145 21065198 48 18131638898082246433 21065198 57 18265894661848779109 21065201 7 17603862243928756456 21673915 165 18340205301436099899 221490 88 18410292463404879934 22393880 68 18041835095660911006 22950370 63 18272094898111874481 23402539 116 16660933153785676958 23557571 272 17676770851429461533 23559900 14 18265884766439015664 23598288 3 17703790254613413649 2871803 45 18187356636850711395 3268164 11 17022899021864252213 4325135 7 18339924921375174644 5104073 3 18343017766016446008 5281201 14 18334577910894236308 6913067 236 18115575092808189697 7495541 125 18336267847629009366 77779 3 18413389817377163769 9709674 26 18261115192108168331 > 393.74 13.07 2.84 1.13 0.54 0.51 -0.05 5.13 0.99 -1.81 -0.66 1.55 -0.48 1.02 > 805.542 > 231.6 > 2 5 10 $$$$