4409536 -OEChem-04182401003D 49 52 0 0 0 0 0 0 0999 V2000 -8.3507 -0.5458 -0.0678 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5018 -2.3966 -0.3766 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2935 2.0373 0.6648 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 3.0366 -1.5037 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 -0.1487 0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 -0.2839 0.0571 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 2.2258 0.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 0.1822 1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 -0.5514 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 -0.5688 1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0321 0.0716 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 -0.0826 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1888 -0.3493 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 1.0206 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 -1.3752 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 -1.4049 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 -0.2509 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 1.0188 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9028 -1.2342 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9445 0.4662 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 -2.6069 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 -0.2944 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2959 -1.3001 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3375 0.4004 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6749 -2.6477 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0132 -0.4827 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4055 -1.4931 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 3.1542 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 4.4036 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9175 1.2617 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 -0.0708 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 -1.6431 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0802 -0.2485 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 -1.6489 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 -0.2561 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9539 1.1637 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 -0.2908 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3756 -1.8954 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4516 1.1755 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 2.5532 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 -3.5216 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3353 0.5929 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8226 -1.9895 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8967 1.0386 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 -3.5807 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4911 -1.5260 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 4.9068 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 5.0713 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 4.1618 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 28 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 28 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 27 1 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 4409536 > 0.8 > 2 6 8 14 7 10 3 15 4 5 9 13 12 11 1 > 38 1 -0.19 10 0.37 11 0.37 12 0.11 13 0.1 14 0.12 15 0.47 16 0.09 17 0.09 18 0.47 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 0.57 29 0.06 3 -0.57 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.84 6 -0.84 7 -0.54 8 0.37 9 0.37 > 5.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 6 12 14 15 16 17 18 rings 6 13 19 20 23 24 26 rings 6 16 17 21 22 25 27 rings 6 5 6 8 9 10 11 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 004348C000000002 > 120.1717 > 50.77 > 10411042 1 18268994173165724274 10673678 19 17679038221048357644 10688039 33 18334576790039705852 11045977 3 18114464552268594891 11386260 185 18261940943444183797 11421498 54 13551457138511529405 11578080 2 14058443136455237932 12166972 35 18202001040716205385 12236239 1 17490149703443725938 12516196 113 18410292484489644582 12741549 16 17894621548891845732 13402501 40 18260266343546512959 13533116 47 18131349726244566578 13540713 4 17912353240290624698 13673619 4 18040437676933355085 13685833 64 18411702062733774618 13782708 43 17894919567966321667 14170010 4 18411698811332476065 14294032 229 16270268993563003833 14341114 176 18410575106670795289 14955137 171 18411420630706412340 15021287 119 18272085003118927103 15081414 286 18411131476650637764 15183329 4 18260547784453564683 15361156 5 18041851726286244015 15419008 47 17967810536094285861 15439362 3 18194399120380377944 15475509 35 14261086311966956260 15849732 13 18131349704611630486 15927050 60 17836649995753527924 17844677 252 18411705374934002249 1813 80 18201173056978450030 18335252 114 18411125940933224021 20554085 129 11530771461292618564 21033650 10 16806167631655945133 21049683 271 18334301980725683724 21133410 127 17752756112047112565 21267235 1 18272655610862237590 21315759 40 17703789263171709351 2132832 1 18060426793831415585 21365058 113 18114188527004360589 21641784 216 18117015312192899268 21792961 116 18188482472570545110 221357 26 18334292050397148621 23559900 14 18409445925530316739 249057 25 17988655120794409929 249057 3 18411979178819833527 283562 15 18192153694698300874 3004659 81 18113900442579116458 3178227 256 18409739460643825851 3411729 13 16444483479452077764 4015057 19 18339073917404341363 4073 2 18187367692091659803 4144715 1 18260553368232861153 437815 12 18334577927746953741 4403749 210 9582644599487524068 46194498 28 17894629292163836572 465052 167 18272091570066491422 59755656 215 18040433261406937467 70251023 43 18267023860960483290 > 556.98 17.47 3.32 1.04 23.55 3.93 0.03 -10.5 0.46 -4.56 0.25 0.65 0.14 1.2 > 1220.844 > 301.4 > 2 5 10 $$$$