59213307 -OEChem-04182407023D 63 67 0 0 0 0 0 0 0999 V2000 5.9094 -1.7099 0.7416 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 -4.0950 0.6809 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6446 -0.5616 -1.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 1.9008 -0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 0.6970 -0.3577 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 -1.7061 -0.1799 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 4.4978 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 3.3720 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 3.8930 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 2.4008 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 2.9154 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9004 5.4388 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 0.6674 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 -0.5014 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 -1.6997 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 -0.5067 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 -0.5076 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 -2.8904 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 -1.7110 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 -2.9040 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5518 -0.5225 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3367 0.5590 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1425 -1.6172 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7121 0.5459 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5178 -1.6304 -1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3027 -0.5488 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5637 -0.4420 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 -4.7551 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4762 -0.1636 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2526 -0.6317 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5375 0.7049 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0905 -0.2312 2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3753 1.1057 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1518 0.6374 1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 5.0802 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 2.8218 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4773 3.7910 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 4.6871 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 3.3654 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 1.5743 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 2.8983 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 3.4545 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 2.4390 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7368 4.9104 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5974 6.2533 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 5.8850 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4169 0.4455 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 -3.8343 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9074 1.4248 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5572 -2.4709 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2957 1.4113 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9724 -2.4848 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6253 -0.6307 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2015 0.1889 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5006 0.0580 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4783 -5.6840 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -4.1308 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 -5.0009 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4470 -1.3264 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7161 1.0727 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9197 -0.5995 3.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2018 1.7820 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8048 0.9485 2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 27 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 13 2 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 31 60 1 0 0 0 0 32 34 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 59213307 > 1 > 1 3 16 5 14 13 8 2 7 9 12 10 11 4 6 15 > 39 1 -0.36 10 0.37 11 0.37 13 0.41 15 0.31 16 -0.15 17 0.62 18 -0.15 19 0.08 2 -0.36 20 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 28 0.28 29 0.08 3 -0.17 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.84 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 > 7.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 4 5 13 cation 3 5 6 17 cation 6 14 15 16 18 19 20 rings 6 21 22 23 24 25 26 rings 6 29 30 31 32 33 34 rings 6 4 7 8 9 10 11 rings 6 5 6 13 14 15 17 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 038785FB00000001 > 142.5132 > 50.928 > 10050765 1 18265892656067624326 10162869 55 18341880906239527311 10411042 1 18122059802747986694 10554248 39 18131062719977837197 10675989 125 18269555108431876568 10721379 63 18341621429810889588 11135926 11 18265324178486064197 11331351 85 17773026463175184246 11456790 92 18041269990135028672 11475781 23 14692296110710676947 1200032 147 18116995683680958336 12061779 8 17129058029616050121 12107183 9 18272930493232992935 12166972 35 18270959050971019322 12616971 3 18272083903623311991 13533116 47 18408324384814773597 13540713 5 18129648829307590487 13673619 4 17896322424211995887 13782708 43 17458342992727080739 13785724 45 18199191681059442598 13955234 65 18335136514208664274 14114211 68 18116736164524168212 14849402 71 18410293622682403808 15081414 286 18339351977776861958 15131766 46 18197771310190576357 15183329 4 17632021935782407489 15238133 3 17275105037803646627 15328829 1 17989213645987069290 15347591 1 18410570722137141783 15348495 7 18260835917099205827 15400415 2 17833259106147054348 15439362 3 18193551401869466028 15475509 35 16515951593607648640 15840311 113 17704065205834800392 15927050 60 17979066421632999910 19301679 30 17834391220887599818 19302320 297 18199199387011740489 19309040 13 18196656408902850349 21033648 29 17604132793405238245 21049683 271 18187091616241553684 21057603 95 18339647849716785048 21130935 74 18335146419252932467 21267235 1 18267021653020687110 21781055 127 16772973436011610643 21814621 53 17968101907081789249 21927370 108 18193833739844297354 22033318 11 17984724228869303057 22122407 14 18342471335367269913 22311459 1 18409724067828839022 23081809 10 18130783495632326981 23191077 185 17200784785874075413 23522609 53 17988094378364650569 23559900 14 18340189856501750787 23729398 52 18335709343373005956 24771293 8 18128514125165521064 24771750 20 18189059858119902484 249057 25 17917699224490800791 3178227 256 18333449824580177138 350125 39 18410287008443272301 397830 11 17895199961059101019 4073 2 18190460652939575243 4144715 1 17894919534076035549 4516262 110 18265325291352144349 46194498 28 17676204654717777734 5104073 3 18337104691884108211 5385378 56 18337109076470905564 57307002 103 18409738373705830947 5912855 24 18197775720926810575 6058803 2 17985807436448568327 6697151 62 17901637442088175407 9962374 69 18337940251822633383 9981440 41 17831288772756042240 > 667.15 21.12 5.71 1.33 44.31 3.66 -0.17 1.92 -6.9 -17.97 -0.18 1.85 0.14 -1.65 > 1464.491 > 358.8 > 2 5 10 $$$$