52227650 -OEChem-03282415313D 54 58 0 1 0 0 0 0 0999 V2000 4.8549 -0.0643 -1.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0835 1.9706 0.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1052 1.1851 -0.4648 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1172 0.1633 0.0874 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.0619 1.9758 0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0739 2.9714 0.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4253 3.0668 0.4493 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3549 -0.1229 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5605 -0.9245 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1917 -1.3688 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0621 -0.5584 -0.4516 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6038 1.1921 -0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 1.7995 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 0.6969 1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 0.1366 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 1.6583 1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 1.1612 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 -2.0239 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -0.2629 -0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 1.7719 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7691 0.3456 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8847 1.3618 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 -2.4046 1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 -2.9784 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 -3.7400 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 -4.3137 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 -4.6945 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6337 -1.1214 -0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3804 3.1214 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0739 -0.1865 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2228 -0.5513 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0588 -1.4987 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7729 -2.2417 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 -1.2729 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 -0.5876 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 0.7561 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 1.9925 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7608 1.1763 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6862 -0.1429 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 1.8053 2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0329 2.6369 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 -1.0554 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 2.5749 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -1.6859 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -2.6954 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 -4.0366 2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -5.0568 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 -5.7342 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0440 -0.8272 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0294 -2.0280 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4630 -1.3314 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3950 2.8659 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6482 3.9134 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 3.4862 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 28 1 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 52227650 > 1 > 1 12 15 6 25 8 13 29 3 31 17 24 27 9 11 19 23 21 30 20 5 10 14 18 7 4 16 28 2 26 22 > 40 1 -0.36 10 -0.2 11 0.56 12 0.45 13 0.01 14 0.27 15 -0.14 16 0.14 17 -0.14 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.28 3 0.56 30 0.1 31 0.1 32 0.1 33 0.1 34 0.1 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.42 6 -0.34 8 -0.09 9 -0.2 > 7.4 > 8 1 1 acceptor 1 2 acceptor 1 4 cation 3 3 6 13 cation 5 3 5 6 7 13 rings 6 15 17 19 20 21 22 rings 6 18 23 24 25 26 27 rings 6 4 11 14 15 16 17 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 031CEE4200000001 > 94.0181 > 40.624 > 10190108 129 18337123332405773627 1100329 8 18266454296362202882 11007060 377 18340494456077859376 11488393 25 17916320337424494503 12788726 201 17975402830992112370 13540713 4 18057898025331799716 14790565 3 18410291389193550978 15775530 1 17625525066806027128 15927050 60 18411133650109934722 19591789 44 18411131429062677295 20197701 30 18408037420474544758 20567600 347 18333448729505947883 20600515 1 16747567273888607317 21033648 29 18412543240827218240 21344244 181 18131361824915102590 21421861 104 17834966265161802553 21521721 280 18340494460309425705 22393880 68 18270678662874462773 23366157 5 18045214934618037315 23559900 14 17908127794913119243 283562 15 18412542150453475161 3380486 145 17471305418742631753 3493558 16 17394729922456936252 3759504 43 18334574697973543746 394222 165 18337384920660816402 4258327 124 17679036034783513812 5283173 99 18342177825464687004 5486654 2 18267016335971636549 59755656 520 18335413599976750966 633830 44 18342731893067440740 6442390 28 18408322189664401397 9981440 41 18334292076572946563 > 560.16 10.88 5.08 1.25 1.95 5.34 -0.25 -8.58 3.7 -1.39 -1.37 0.43 0.33 0.01 > 1211.275 > 307.7 > 2 5 10 $$$$