17607748 -OEChem-04232411433D 39 42 0 0 0 0 0 0 0999 V2000 2.6512 -1.5135 -0.1152 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5310 0.2658 -0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7216 0.2307 -0.1053 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 -2.1809 0.6087 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 1.0607 0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 -0.6481 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4354 1.4344 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3462 0.1608 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8455 -0.9499 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7945 1.0393 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -1.0217 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 1.2941 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.0626 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 -1.0708 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 1.2449 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 0.0125 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 -0.7331 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 0.6491 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 -1.3030 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1273 1.4884 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5746 -0.4501 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4077 0.9278 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9876 -1.5826 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6548 -0.1141 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 2.1028 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 1.9734 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4695 -1.5193 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7362 -1.5456 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6863 0.4665 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3786 1.9362 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 2.2250 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 -2.0071 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 2.1395 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 -3.0203 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4131 -2.1106 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -2.3780 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0084 2.5663 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5767 -0.8708 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2784 1.5756 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 16 2 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 17607748 > 0.6 > 3 4 1 2 > 31 1 -0.08 10 0.28 11 0.1 12 -0.15 13 0.05 14 -0.15 15 -0.15 16 0.33 17 0.04 18 0.23 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 3 -0.84 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 5 -0.57 6 0.37 7 0.37 8 0.1 9 0.28 > 3.2 > 9 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 16 17 18 rings 6 17 18 19 20 21 22 rings 6 2 3 6 7 9 10 rings 6 8 11 12 13 14 15 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 010CAC4400000003 > 85.3731 > 45.746 > 10 15 17967530208053203656 10299344 5 18272370871119278438 10595046 47 18272650138778262911 10906281 52 18338816566420071326 10968037 39 18335420179397136839 11315181 36 17917713521772219145 11524674 6 15985101933730584599 12091667 2 17603585219017972117 12107183 9 17550957983347975515 12166972 35 18412265051532156672 12236239 1 18202845448075700733 12516196 113 18273494585141299864 12788726 201 17631737045330355168 13167372 99 18272091548206455144 13288520 33 18341893000740585077 13533116 47 18271242729930883210 1420 363 17822014198343092712 14251764 18 18343585153124724873 14251764 46 18409728465009959425 14341114 176 18335706027215135036 14849402 71 18271529817760645185 14933364 13 18343585135443981689 15183329 4 18411697668871123354 15196674 1 18410855455843757014 17834072 33 18131067147213288660 19141452 34 18408886264936456830 19489759 90 15698283300560138243 200 152 17989485225512012810 20281389 69 18333167262960915940 20645477 70 18272934882774043750 21033648 29 17822556270603478621 21130935 74 18272650130384156914 21236236 1 18412262801232758085 21267235 1 18408609153641094646 220451 1 16845572019423745206 23035841 295 18334574637685791578 23402539 116 18343579634049694653 23522609 53 18197524924284498392 23536379 177 18060138725799803659 23559900 14 18339635762717951760 23569943 247 18045782286512940114 23622692 88 16877947152204393870 29717793 49 17775010077052111086 3004659 81 18335421253882616250 335352 9 18409168814398679750 34797466 226 17060345166638879316 3545911 37 18334858316460668972 397830 11 16010175260898685144 4073 2 18115029718525569362 4214541 1 18410855464428416832 4325135 7 18342174466325586053 4340502 62 16226047782238650650 4463277 17 18411418401613201709 5104073 3 18335699485926988658 542803 24 18131912650164387612 59755656 215 18335987485038603726 59755656 520 18186516618520472283 7226269 152 18201441342295737161 9996256 80 18413105056655285783 > 435.79 17.38 1.7 0.74 1.16 0.2 0.01 -1.52 -0.48 0.08 -0.12 -0.49 0.01 -0.28 > 949.126 > 239.2 > 2 5 10 $$$$