47021224 -OEChem-04242416493D 47 49 0 0 0 0 0 0 0999 V2000 -0.8531 -1.6587 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 -3.9456 -0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2661 2.4606 -0.5802 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7425 2.5181 -0.0484 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.0450 3.6963 0.6929 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 1.1393 0.4518 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 -1.7328 0.5566 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 3.9662 -1.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 2.6247 0.2556 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2166 -1.6296 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 -0.6515 2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 -1.2027 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 0.8056 1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 0.2730 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 2.5466 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -2.9001 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 2.9617 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -2.8356 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 -3.7812 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1512 -1.8550 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 -3.1444 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0109 -0.7162 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 -0.8105 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4935 0.4852 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1973 0.2966 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3279 1.5922 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6797 1.4980 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5564 -2.6242 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7775 -0.8788 2.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 -0.7766 2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0971 -1.3655 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 -1.8234 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1971 0.9962 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 1.4431 2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4761 0.5113 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7853 0.4217 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 -0.9054 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 3.1881 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0114 2.7331 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -4.8028 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6105 4.3359 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 4.3758 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 -3.5861 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 -1.7325 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 0.5983 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2451 0.1867 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8906 2.5121 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 37 1 0 0 0 0 8 17 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 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 M CHG 2 4 -1 9 1 M END > 47021224 > 1 > 1 14 38 55 30 29 57 15 25 33 18 8 22 27 42 40 34 21 2 13 36 61 37 4 24 20 11 28 51 54 5 31 7 45 44 19 46 50 10 47 41 9 58 52 3 48 59 62 26 56 43 53 23 17 49 16 60 39 63 6 32 35 12 > 34 1 -0.28 10 0.3 13 0.27 14 0.27 15 0.33 16 0.71 17 0.57 18 0.05 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.13 3 -0.57 37 0.37 4 -0.52 40 0.15 41 0.37 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.52 6 -0.81 7 -0.73 8 -0.8 9 0.91 > 8.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 7 donor 1 8 donor 5 1 18 19 20 21 rings 6 22 23 24 25 26 27 rings 6 6 10 11 12 13 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02CD7CA800000001 > 48.8315 > 60.979 > 100830 2 18262244433679734044 10483366 6 18266756710142725854 10670039 82 18194678405255174118 10871710 139 18194962078622722375 10917259 128 17978501264262684824 10937287 8 18410575114928823278 11059048 146 18201452341121478408 11211813 163 18265345078909892780 11273773 38 18410856542819207776 11374522 174 18262255351550021293 11374522 72 17894629236899188557 11410812 94 17976842079941806940 11477941 20 16902998696500319180 11513181 2 18129384955101590902 11720765 8 17702955713067174590 11761917 142 17908135831082656968 1200032 147 18187374229184442664 12107183 9 18335405873779322834 12422481 6 17532373054964413005 12655364 74 16454927882265518476 12788726 201 17977374259303840187 12888983 3 17196287857186744536 12925494 130 17547846361843727841 13617811 41 18268409387508834373 13944108 23 18125163723439974716 13965767 371 18113329804586834382 14117953 113 18196365923232718052 14142895 15 18339356359313670453 14251764 75 18410583910847863233 14739800 52 17763441213458102336 14790565 3 18341050710266832753 14840074 17 17676486206856570388 14848178 96 18341608175109368643 14849402 71 18263360283415838538 14932702 115 17988641938516451024 15142526 21 18186803560906155155 15297060 5 18272099343835692144 15342168 16 18339636751024562447 155225 5 17762339515265320996 155225 6 18409453570335512405 16120349 67 17680445630513097652 17810953 82 18268425741989696347 21133410 127 18114181887391577428 21864079 5 18336825407119341018 23559900 14 17988639641041704438 245318 6 18261123975480111637 27425 322 17967247581676565833 3388396 114 16684002398201482724 345986 75 12035740764788232031 3472631 163 18413109450517827231 38570 142 17967819405433379074 4066623 53 17481438080113613198 4408954 64 16235324091027090891 474 4 18267583507873141747 5048184 11 18338234967993009240 53794403 172 18339928099814348183 550186 72 18340203094592685837 57527585 21 18053649545686269558 57634706 306 17970618603403794021 57724786 102 18334007285802569250 6034566 193 18341344352827975185 6058803 2 18191846003115563290 6201320 77 13037490605145413901 7288768 16 17895754126939849570 7808743 9 18339078327871686442 9849439 229 18412252952371270539 > 506.38 14.87 5.57 1.14 3.18 0.15 -0.28 19.33 1.38 -0.24 1.32 -1.51 0.28 -3.06 > 1083.431 > 280 > 2 5 10 $$$$