56985538 -OEChem-05052401213D 47 49 0 0 0 0 0 0 0999 V2000 0.5098 1.2143 0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0009 -2.8336 -0.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 -2.3802 -1.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1722 -0.8370 -0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 -1.5162 0.9978 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9665 0.8879 -0.6913 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 0.5863 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 1.2402 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 -0.8863 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 0.4546 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0079 -1.6049 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5603 -2.1867 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3239 1.3510 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 -1.6785 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 2.6434 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7209 -1.3771 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4658 -1.5107 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2798 2.7400 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0563 3.3868 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8769 0.1272 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 -1.7338 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 -0.2681 1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4357 -0.9818 -0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 0.4841 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4694 2.0357 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6251 2.6434 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 -2.3609 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -3.1706 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3055 0.8907 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 3.1853 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3478 -2.5943 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9942 -1.1564 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0515 -1.3127 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 -0.9044 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2021 3.3130 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0158 4.4679 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 -2.5942 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6728 0.0192 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9229 -1.2700 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 1.3389 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4009 0.5892 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 0.6264 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8247 1.7620 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6883 2.7976 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3103 2.9531 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4438 1.9247 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0135 3.5230 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 42 1 0 0 0 0 2 11 2 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 34 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 56985538 > 0.8 > 1 33 28 15 35 22 31 2 25 26 19 9 42 44 3 43 18 45 4 30 29 24 11 23 27 36 6 32 40 37 8 13 12 5 34 39 16 38 10 41 14 17 21 20 7 > 36 1 -0.53 10 0.05 11 0.62 12 0.44 13 -0.15 14 0.62 15 -0.15 16 -0.14 17 0.3 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.37 29 0.15 3 -0.57 30 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.4 42 0.45 5 -0.73 6 -0.87 7 0.12 8 0.03 9 0.03 > 6 > 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 cation 1 6 donor 6 16 20 21 22 23 24 rings 6 4 7 8 9 10 11 rings 6 7 8 13 15 18 19 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 036587C200000001 > 79.3253 > 45.696 > 10411042 1 17907298750546399446 10595046 47 18342170124763041927 10763959 59 18334298682117005596 10835480 77 18410008853750886529 11370993 144 18261392273349126951 12403259 415 18261403268871827083 12422481 6 17387399358702905612 12633257 1 16081365323398342271 13402501 40 18261392222274158837 13878862 14 18337656551646337516 14117953 113 18200033933226720326 14251764 30 9583523122637856741 14556957 393 17203333261129063297 14790565 3 17687474876826775188 14848178 96 18340208604207694768 14950920 106 12179841693751668983 15064981 113 17131840806818403477 15183329 4 18270961246443255153 15196674 1 18411421755898289907 16989378 47 16485599566860135518 17980427 26 18188471549867941458 18335252 114 18265888052579419439 18608769 82 18265617774846661419 20157964 124 18413390942706048547 20511986 3 18059563711267573106 20715895 44 18411135822734833800 21033648 144 18336262435543052743 21033648 29 17676493856245720691 21033650 10 14763805048357226459 21120745 212 16454014768013047506 21279426 13 18411144640613818204 21421861 104 17676751116676878050 21792934 111 18341043040246572194 22122407 14 18337681793791485505 22393880 68 17774440623779809567 23559900 14 18411985788810951234 2838139 119 18410570729956624461 335352 9 18411704266779842182 3472631 163 18411697652577477663 350125 39 18409733998041218732 4073 2 18114747147609303771 4098825 35 18412262853120129179 5104073 3 18040432226208828963 57724786 102 17604159210810157077 60123966 16 18272940384162712214 633830 44 18335413595181156007 > 502.52 16.6 3.63 0.97 18.43 1.48 -0.15 13.31 2.85 -1.85 0.22 0.99 -0.28 1.24 > 1082.214 > 275.1 > 2 5 10 $$$$