71305061 -OEChem-05072407193D 45 47 0 1 0 0 0 0 0999 V2000 -5.0996 -0.4143 -0.9110 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1121 -0.3151 2.4136 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6773 -1.8630 0.9816 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 -2.2984 2.5365 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2093 2.9951 -0.1430 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 -2.0704 0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 2.5190 0.9293 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4828 -0.8830 -1.8655 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -3.1936 -1.6423 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 0.8433 -0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0991 -0.6378 -0.2779 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4896 -2.6228 -0.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 0.3977 -1.2811 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0248 0.1169 -0.2547 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5404 -0.9025 0.7639 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7493 1.2006 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4938 1.2094 -2.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6581 -1.3543 1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5479 -1.9727 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4637 0.6595 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 2.4670 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 1.3847 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 3.1924 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 2.6512 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0536 1.4188 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 0.5763 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4903 1.0464 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5997 0.2171 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 -1.4159 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4600 -1.0391 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -1.9123 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3822 1.0209 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -0.4943 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2439 0.6246 -3.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7116 1.4745 -3.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9812 2.1355 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 -0.3218 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0991 4.1784 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 3.2741 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2181 -4.0259 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7669 -3.3019 -2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 -0.0859 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6022 2.0258 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5659 0.5627 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 -2.3836 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 21 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 25 2 0 0 0 0 8 13 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 22 1 0 0 0 0 10 25 1 0 0 0 0 10 42 1 0 0 0 0 11 26 2 0 0 0 0 11 29 1 0 0 0 0 12 31 3 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 30 1 0 0 0 0 28 44 1 0 0 0 0 29 30 2 0 0 0 0 29 45 1 0 0 0 0 30 31 1 0 0 0 0 M END > 71305061 > 0.8 > 2 16 35 32 24 12 3 23 17 34 31 25 8 13 21 19 5 11 26 14 15 9 29 20 27 7 33 30 28 6 4 1 22 18 10 > 39 1 -0.34 10 -0.55 11 -0.62 12 -0.56 13 0.39 14 0.34 15 0.28 16 -0.14 18 1.02 19 0.65 2 -0.34 20 -0.15 21 0.19 22 0.12 23 -0.15 24 -0.15 25 0.54 26 0.4 27 -0.15 28 -0.15 29 0.16 3 -0.34 30 0.07 31 0.48 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.4 41 0.4 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.19 6 -0.43 7 -0.57 8 -0.7 9 -0.85 > 5.8 > 9 1 10 donor 1 11 acceptor 1 12 acceptor 1 7 acceptor 1 9 donor 3 8 9 19 cation 6 11 26 27 28 29 30 rings 6 16 20 21 22 23 24 rings 6 6 8 13 14 15 19 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 0440076500000002 > 83.9994 > 45.671 > 10 15 10519693519553061076 10622 236 17341509101565077391 11135609 12 18335423495286449856 11552529 35 17056389252382031247 117089 54 17970640798624382763 12166972 35 17530690918285400732 12403259 118 13182731585047118544 12422481 6 17846230941992260620 12633257 1 17274548731690112281 12760667 363 18201711839050916588 13103583 49 17632020856906332968 13782708 43 18261669291093887080 13941219 33 18343868835197654787 14279260 333 18189330187778585018 14950920 106 17202764937437649218 15064986 266 18410573951035261196 15064986 96 18130242479871976315 15183329 4 13912322378982598082 15684393 108 17822303388041598454 16110190 28 18201722902860050308 16994733 274 13469594113775541563 17844677 252 18272649039741947428 18927931 339 18342457019671585924 19246450 95 17844546430545092057 20281389 69 10231752306380159924 20511986 3 10735875041925454476 20771845 38 18201718401956851015 21403212 168 18060146410466883299 22122407 14 14692287412869523362 23522609 53 17702684283581957632 23559900 14 18270662260695507256 23569914 2 14616902525365011467 25025965 108 17985241029368454294 25269216 80 15936417745001624107 2838139 119 10807394973996639321 3383291 50 18341035385876645207 3711267 37 12966255334664134810 4058900 60 17611453143959985517 4073 2 18338233770272296136 474113 269 18268146638737753631 484985 159 18333732395253174049 4938544 92 13470682642342986288 497634 4 16370721534868876599 5104073 3 17345749832303504802 513202 73 18409735058054102729 5372103 7 12246851356882062547 5486654 36 18412548678213558336 559249 180 18269829827092221100 563151 74 14692304914628853604 56633871 153 18271527627775028127 57676310 167 18124038923767921113 58260988 114 18041578965687336385 6431902 208 18411416185969187710 999808 66 18334583425537220858 > 564.95 17.96 3.45 1.66 35.17 0.36 0.24 -13.69 3.34 -0.93 0.16 -3.59 -0.75 2.17 > 1236.147 > 303 > 2 5 10 $$$$