4230540 -OEChem-05221315553D 53 56 0 1 0 0 0 0 0999 V2000 8.4781 2.5201 -0.1078 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6473 0.3375 0.8893 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6802 1.8476 -0.4799 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 -2.6721 -0.9867 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8965 3.2023 -0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0919 1.4875 -1.8242 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 1.6421 0.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3565 0.7308 0.6467 N 0 0 1 0 0 0 0 0 0 0 0 0 1.5920 -0.5525 -0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 -0.4208 -0.1345 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5024 -0.6833 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9445 1.5184 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9495 -1.0916 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9378 0.8396 2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3795 0.5671 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1909 2.2197 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 1.0047 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0124 0.3079 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 1.9606 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4971 -1.6381 1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7210 -0.9177 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 0.7347 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8395 -2.0173 1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0633 -1.2968 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6225 -1.8465 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 -1.0563 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0438 -1.2830 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3902 -0.8774 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 -2.5467 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 0.4579 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3272 -1.8176 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0751 0.8518 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6365 -1.4237 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0105 -0.0889 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 -0.8399 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 -1.3493 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8661 1.8893 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9751 0.3485 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6886 0.3773 2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9669 0.0175 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6321 2.9629 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 -0.4182 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2372 2.5101 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8968 -1.7801 2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2967 -0.4908 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2747 -2.4463 2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6732 -1.1639 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6676 -2.1419 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 -1.2426 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 -3.3871 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0423 1.1964 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0698 -2.8630 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3518 -2.1691 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 34 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 7 22 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 22 1 0 0 0 0 9 26 1 0 0 0 0 9 49 1 0 0 0 0 10 26 2 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 16 19 2 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 33 2 0 0 0 0 31 52 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 M END > 4230540 > 1 > 4 119 59 180 229 139 262 87 192 211 9 154 223 138 80 1 40 95 141 184 93 89 144 70 226 126 212 196 259 96 209 84 203 135 235 201 199 200 50 67 115 256 6 81 136 168 116 117 75 220 25 207 248 86 102 206 142 118 106 191 90 28 251 82 127 208 189 253 34 225 99 240 163 33 66 24 78 228 98 125 258 124 219 249 120 76 63 224 264 257 128 27 39 55 179 48 123 183 113 244 185 250 51 157 30 143 187 32 105 31 26 121 237 167 267 52 42 158 91 45 254 104 161 10 265 71 247 92 242 231 246 35 210 252 175 148 37 241 202 222 73 49 111 132 227 101 21 214 72 182 233 205 41 79 12 14 146 11 169 204 159 188 140 54 108 260 103 47 173 263 134 197 164 170 149 162 156 16 112 129 46 217 60 17 23 232 18 174 261 147 239 68 61 65 57 114 107 151 255 110 172 171 56 77 153 38 69 131 97 83 58 160 44 215 5 198 195 221 177 36 15 234 238 193 213 230 150 8 178 109 29 155 152 53 100 19 181 122 245 137 7 216 2 130 243 22 133 94 218 88 190 62 176 236 194 85 13 266 74 145 166 20 165 43 3 186 64 > 48 1 -0.18 10 -0.57 11 0.5 12 -0.01 13 -0.14 14 0.36 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 0.44 27 0.17 28 0.05 29 -0.11 3 1.45 30 -0.15 31 -0.15 32 0.18 33 -0.15 34 0.18 4 -0.08 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.65 7 -0.57 8 -0.85 9 -0.49 > 8 > 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 4 10 26 27 29 rings 6 12 15 16 17 18 19 rings 6 13 20 21 23 24 25 rings 6 28 30 31 32 33 34 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00408D8C00000004 > 78.2532 > 40.617 > 10162869 55 17676490554043617654 10391435 84 18113902710132185451 10483366 6 11386364850880094543 106641 1 17846780714975662930 10674148 151 18040716949499522249 11115154 58 11887670689786778138 11146346 60 17131563756464934521 11181472 205 10663831775676899286 11211813 128 18201723933816310006 11409948 8 18342452690829705562 11410812 94 16515674517083527047 11828042 206 18040427794784164317 12013929 94 18341614849245745707 12522641 24 17346033484960958632 12539747 91 16732700579817861308 13811026 1 18335423469284472498 13947934 56 18335139766180026101 14142895 15 18408887373776679660 14168556 18 18412263939118977568 14400156 96 17458632276766589780 14918687 75 17417805197723346655 15145343 36 18129942407849793950 15183329 4 10737291238713888732 15320295 40 16008748017743983670 15347591 1 18124314909364015470 15392192 104 15913330204094509567 15461852 350 16587738728954037591 15510794 2 18333446539188307605 15510800 12 18187655734473961571 15728490 51 18201998845650345902 1577012 14 10663816339258482621 16067689 302 18343585166094516668 17686467 74 18334852822823724293 18335252 98 18342740706524928534 18608769 82 18413669114784486206 20105231 36 17489875925496757918 21049683 271 18272087214822382576 21130935 74 18266460897916581034 21987483 16 18261108561502135810 22149856 69 17703519779158295762 23389318 12 18114191859998682590 23569917 315 18198910219843775246 23729398 52 18196934589783537665 2835820 33 18409167723308239762 335507 130 18272086115177950740 3383291 50 18408327701015771747 3418910 222 18201166477179386152 3552219 110 17275392005716884832 395649 100 18187642476089318541 4339292 15 18186515523603965831 4461854 278 17846781831915808439 474113 269 14201386180663648728 5381727 24 18412258412562191298 54039377 194 18409447012325873527 54076057 127 17489311837746651438 57303763 176 12541234651114888438 58083652 198 16845276247239878505 59682541 35 18343299280207212906 6126387 218 18409450259584873585 6691757 9 15482661374257596317 9663363 56 18410008845978233383 9962374 69 18271799185893616719 > 678.59 37.73 2.9 1.23 14.72 0.41 0.16 -13.93 8.64 -0.74 -0.12 -1.98 -0.08 1.31 > 1431.676 > 384.4 > 2 5 10 $$$$