53112335 -OEChem-04242406303D 58 61 0 1 0 0 0 0 0999 V2000 -3.4563 0.8009 -1.1360 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 -1.4754 -1.6195 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6728 1.2023 -2.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9021 0.8425 -1.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 -0.2838 2.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 -3.2107 1.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9061 1.6582 0.2426 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 -0.5349 0.1388 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 -3.6066 -0.9569 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 1.4550 1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 1.5686 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 2.5158 2.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 2.6301 1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8435 2.5006 2.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 -2.8750 0.1208 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8413 -1.6649 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2183 -2.4559 1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 -0.9480 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -3.2363 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9688 -0.8369 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7489 0.8115 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 -4.0213 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 -2.9502 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4149 -1.7294 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 -2.9537 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 1.8698 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 1.0685 -1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 3.1850 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 2.3836 -2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 3.4419 -1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 4.8486 -1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 0.4659 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 1.5455 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 1.7434 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 0.5772 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6235 3.5070 2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9031 2.3484 3.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1938 3.6278 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 2.5414 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5907 3.3199 3.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 1.5649 3.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 -3.7573 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8135 -1.7116 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 -1.5555 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 -2.8847 2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 -2.6952 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -3.6464 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 -4.3532 -2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 -4.8921 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 -1.5280 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 -3.7925 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 1.7452 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 0.2836 -2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 4.0019 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 2.5718 -3.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9586 5.4915 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7513 4.9114 -2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 5.2419 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 9 19 1 0 0 0 0 9 22 1 0 0 0 0 9 47 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 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 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 20 24 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 53112335 > 1.2 > 1 218 114 192 105 150 145 140 211 48 103 53 97 161 244 133 148 132 78 177 165 180 113 93 88 170 111 198 109 191 241 63 162 233 195 115 69 43 27 213 106 134 222 15 249 193 212 46 247 30 126 227 174 108 196 226 141 2 138 243 87 35 70 235 76 121 34 31 194 206 40 182 81 95 184 209 202 92 28 225 197 116 217 26 166 131 72 110 154 151 129 11 237 17 250 203 39 85 149 144 240 200 65 253 7 122 147 137 125 130 155 55 234 33 152 173 164 47 6 61 158 18 229 102 123 214 251 12 23 168 86 167 205 71 13 199 153 163 32 135 67 41 45 204 231 215 128 82 25 171 96 54 37 160 146 101 84 224 183 257 245 159 66 79 142 189 255 208 14 80 232 172 62 5 242 127 220 64 3 117 185 42 228 256 51 216 49 176 24 75 112 190 136 118 169 10 119 100 230 56 9 104 179 175 124 143 223 36 22 52 59 207 74 91 246 77 20 236 94 4 50 29 57 181 178 188 139 157 210 248 156 239 60 238 120 221 19 89 107 38 21 16 90 73 187 186 201 8 44 99 219 68 58 254 83 252 98 > 35 1 1.5 10 0.36 11 0.36 15 0.06 16 0.3 17 0.06 18 0.57 19 0.57 2 -0.08 20 -0.02 21 0.12 22 0.48 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.14 31 0.14 4 -0.65 47 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.85 8 -0.48 9 -0.73 > 9 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 2 20 23 24 25 rings 5 8 15 16 17 18 rings 6 21 26 27 28 29 30 rings 6 7 10 11 12 13 14 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 032A6E0F00000001 > 60.1687 > 45.691 > 10032420 55 17475780430703774005 10816530 23 17247477737644565677 11007060 377 17681842040361631164 11513181 2 17201631147745079606 12553582 1 18048887294817167918 12788726 201 17911254023976557105 12978246 48 18410568513453170339 13122387 1 17549540708586124099 13965767 371 17263278432615484874 14279260 333 18055374658952400492 14725015 67 16757167178588563666 14932702 115 16029033255689290429 150020 26 17550409344458186993 19319366 153 17902787797227792114 20764821 26 17838879783453340633 21796203 349 17901981580938135944 22749437 52 18339911650031926311 238918 7 14815854175710102912 35225 105 17400132832295427469 50150288 127 17339893815909751857 > 607.24 7.65 6.37 2.43 1.77 1.21 0.72 -3.55 -0.58 -1.89 0.03 0.16 -1.78 -3.66 > 1267.358 > 345.2 > 2 5 10 $$$$