4243178 -OEChem-05251322573D 52 56 0 0 0 0 0 0 0999 V2000 6.8811 -1.5641 2.5058 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 0.1864 -3.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 0.8929 -0.2992 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 0.8900 -1.2932 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 -1.2485 0.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7968 2.3875 1.3471 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 0.8404 -1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 0.3641 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 1.4719 -2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 0.9942 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 0.8237 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 0.2868 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 -0.2826 -1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4354 -1.6106 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0755 -0.2156 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 1.7903 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 0.5542 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 -2.0582 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 0.0266 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3936 -0.2843 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 1.7216 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 -2.4831 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3168 0.6843 1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 -3.3776 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6214 0.8302 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 -3.7977 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -4.2453 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4753 2.2039 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8571 0.2366 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5827 2.9306 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9027 1.0512 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1112 -0.2081 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8773 1.3678 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 0.5804 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 -0.7247 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 2.5479 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 1.3482 -3.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 0.5310 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 2.0635 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3761 -0.9899 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 2.6157 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5321 1.5741 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6403 2.4772 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -2.1617 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3471 0.6439 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2693 -3.7524 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 -4.4689 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 -5.2695 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 2.7260 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0319 -0.8272 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5184 4.0029 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8858 0.6366 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 12 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 18 1 0 0 0 0 5 19 2 0 0 0 0 6 30 2 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 22 2 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 16 21 2 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 20 23 2 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 4243178 > 0.8 > 6 44 18 43 24 32 14 35 11 33 23 39 12 25 34 41 20 16 30 37 19 5 31 13 40 22 9 27 15 36 2 10 38 3 26 42 7 29 28 1 8 4 17 21 > 42 1 -0.18 10 0.3 11 0.1 12 0.54 13 0.09 15 -0.15 16 -0.15 17 -0.15 18 0.31 19 0.31 2 -0.57 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 0.16 31 0.16 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 -0.62 7 0.37 8 0.37 9 0.3 > 5.2 > 9 1 2 acceptor 1 3 cation 1 5 acceptor 1 6 acceptor 6 11 15 16 20 21 23 rings 6 14 18 22 24 26 27 rings 6 3 4 7 8 9 10 rings 6 5 13 14 17 18 19 rings 6 6 25 28 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0040BEEA00000006 > 112.2895 > 45.705 > 10305334 12 17603588551849869459 10319688 67 18343584049191627089 10692045 39 18269277872001902146 10693767 8 8357667674607728505 11297750 10 13036327278429453501 11387372 6 16515406265757661691 12107183 9 18334295387729246784 12422481 6 18040149587617519422 12788726 201 17613743800226291399 12988421 55 18339079285945020077 13103583 49 18261388996827137444 131258 43 11531070476905839575 13540713 5 17752779200961678228 13673619 4 12973607750588494805 13782708 43 13045940235397494224 13941219 33 17967807250222283346 14068700 675 17910382115751587431 14466204 15 18341337721314508961 14765038 42 18186801418170433642 14950920 106 18267575978879822216 15021287 119 17167860889353816605 15064986 96 17970618594022438387 15238133 3 18342747342376300412 15320294 125 18113893845356148062 15347590 135 18199770102418234841 15420108 30 18412822457030958559 15537594 2 17530674429832240874 15684393 108 16009314198462780130 15684973 49 18057889232420928982 16110190 28 18187640323878049818 16728300 4 17532080614529987281 16994733 274 16343433804442130267 19246450 95 18189887617685979256 19438510 23 17274274842195034417 20554085 129 17846492600179895291 21033648 29 18201736041212624757 21403212 168 18260824865799803443 21639891 77 17915747681308649531 21756936 100 18273492394918637639 229767 44 18334575732860247397 23516275 137 18188789240805192538 23522609 53 17823718519488538628 23559900 14 18126876891573543614 2838139 119 17131823257777281793 312425 54 18337100263967673752 3411729 13 18270122301353569483 3633792 109 18115568466369803167 4093350 32 17274538720839166726 445580 182 18409442626821282018 46194498 28 12179847217385897534 4938544 92 18200314454319185840 5028188 123 18265626545481012548 5104073 3 18263912402115029192 513202 73 16805874100784688172 5171179 24 17764881186341682447 5385378 56 18269002994595780523 54039377 194 16805602505119248146 563151 248 18113056034485878362 57527573 199 18129955494082803569 6009941 240 18202005451995348912 6058803 2 17682130107115043956 6371009 1 18409735075867371077 6371380 46 18201431493376707913 6679774 75 17604730892533253202 6691757 9 18410001161105295879 7226269 152 17918276449929349712 999808 66 16370723703948771200 > 614.04 18.58 3.74 1.95 15.13 4.36 0.77 -12.32 -14.38 -4.18 -0.59 1.3 -0.29 -2.95 > 1353.253 > 329.7 > 2 5 10 $$$$