57345510 -OEChem-05012417483D 45 48 0 0 0 0 0 0 0999 V2000 7.5944 1.6657 0.4243 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7564 -0.2145 -0.6556 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4009 -0.2135 1.4895 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 -0.2221 -1.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 0.4421 -0.6645 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8175 -1.4142 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 -1.7332 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 0.4745 -1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 -0.6918 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 0.2224 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7015 1.2290 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 -2.2263 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 -2.9202 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 -0.5666 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6911 -3.3986 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 -3.7422 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0659 0.9601 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 2.1955 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8423 1.6580 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8898 2.8934 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8364 0.4337 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2542 2.6246 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 -0.1742 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 1.0347 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5830 0.4203 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0764 -0.1808 -1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7163 1.0280 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0517 0.4160 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4540 -0.2680 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 1.1763 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 1.1492 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9230 -1.9711 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3211 -3.2039 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 -1.3744 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5268 -4.0521 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 -4.6591 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5376 0.2100 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 2.4275 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9046 1.4488 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4325 3.6479 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8587 3.1684 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 -0.6444 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6756 1.5116 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7344 -0.6590 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1017 1.4995 1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 14 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 31 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 57345510 > 0.8 > 1 11 6 10 15 2 13 8 5 9 7 12 14 3 4 > 42 1 -0.34 10 -0.3 11 -0.14 12 -0.15 13 -0.15 14 0.48 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 1.16 3 -0.34 31 0.15 32 0.15 33 0.15 34 0.06 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.05 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.63 6 -0.15 8 0.4 9 -0.09 > 5 > 6 1 4 cation 1 5 acceptor 5 4 6 7 9 10 rings 6 11 17 18 19 20 22 rings 6 21 23 24 25 26 27 rings 6 6 7 12 13 15 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036B05E600000001 > 62.1104 > 30.54 > 10165383 225 18335983082939620861 10291535 26 18131074831442732881 10319926 262 18338504361453472666 10411042 1 17905328786766317387 10816530 145 18259703410921219469 10835480 77 18341326786649370756 11315181 36 17968655042174822926 11545043 162 18339640161286481378 11796584 16 18335700560123005690 11823591 26 18336263432555603421 12390115 104 18409173195239096979 12616971 3 16732987548352629150 12717326 25 17969234351759376506 13540713 5 17533797141238297255 13914758 101 17489585632756762020 15021287 119 16588026826680596132 15183329 4 16200149863661748553 15537594 2 17022893550086362504 16992727 255 12966585084677106683 16993089 31 13984938472997361258 17844677 252 18263648540324425732 21033648 29 17916853725491621552 21130935 74 18335697274441441074 21236236 1 18336264630688189151 21424621 283 18341898429115348417 21623969 137 14779265285317866992 21756936 100 18343018870667033237 21927370 108 17895760729233017343 220451 1 17676483952615612286 22122407 14 17346599715953077520 22224240 67 18335425630739439293 23522609 53 17677354791273239044 23559900 14 18410849993315276076 23569943 247 16589683718617697482 244849 19 17915207683518228039 2838139 119 17703783717588727909 3383291 50 18410296947788963955 392239 28 18340220656935648713 4073 2 18411139160620871726 4144715 1 18265055924003720224 4516262 110 18269271254422734973 484985 159 15647620085575203027 5104073 3 18114743862460637736 5385378 56 18263083223469887275 563151 97 12750973108457475365 57527295 17 17845923070648234823 58260988 114 15864644984937311307 5969126 39 18057315288242954879 59755656 520 18334573525568888627 6009941 240 18413672413862363976 636775 72 18201716258446443376 6691757 9 18260264166214501783 6698420 124 18199764552682229571 7226269 152 18272368646548369481 > 544.44 20.6 3.44 1.27 32.49 2.73 0.04 -13.67 -3.73 -7.64 -1.86 -0.07 -0.13 0.01 > 1206.052 > 293.7 > 2 5 10 $$$$