6211976 -OEChem-05042400523D 43 45 0 0 0 0 0 0 0999 V2000 2.6158 0.7356 1.1922 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5548 4.5572 -1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5364 3.7441 0.7525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 -1.1079 -0.5897 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 -0.1234 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 1.2124 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 -0.2686 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 -1.1934 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9844 -1.2381 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 2.2829 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7573 -1.3205 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0492 -0.0034 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 -0.9694 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 -1.5612 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6724 -0.9556 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2480 -1.3654 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 -1.6025 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0667 -0.9969 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 0.2532 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 -1.7032 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 3.5807 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8704 -0.0169 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3851 -0.4870 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 -1.4529 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 1.5639 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4873 1.1203 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0634 -2.1594 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 1.9430 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 2.4979 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -1.7822 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 -0.7009 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6107 -1.6874 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6013 -2.1253 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5802 -1.8540 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6032 -0.7730 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6495 1.0058 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4818 -2.4601 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5629 0.3125 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9624 -0.0899 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5723 0.7562 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4280 -0.3040 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8488 -2.0188 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 5.3926 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 21 1 0 0 0 0 2 43 1 0 0 0 0 3 21 2 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 21 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 6211976 > 0.8 > 1 9 28 31 8 14 11 23 21 3 16 22 25 27 13 7 18 30 24 32 26 20 29 12 19 15 2 6 5 17 4 10 > 33 1 -0.08 10 0.06 11 -0.14 12 0.04 13 0.23 14 -0.15 15 -0.15 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.66 23 -0.15 24 -0.15 27 0.15 3 -0.57 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 43 0.5 5 -0.09 6 0.14 7 0.33 8 -0.18 9 0.03 > 6 > 8 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 2 3 21 anion 5 1 4 7 12 13 rings 6 12 13 19 20 23 24 rings 6 9 11 14 15 17 18 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 005EC98800000001 > 57.8644 > 40.728 > 10688039 33 18409729560569719212 10940486 97 17986670583198658943 11101153 10 18335431201222793636 11265709 11 18409167731339115493 11646440 116 18335146409871544699 12107183 9 16052695342998851722 12166972 35 17603586352393343196 12236239 1 17203609315545809143 12516196 113 18409447020293607919 12788726 201 18187355485308625851 13383665 225 18266200391297270652 13540713 4 18058161719032952974 13583140 156 14548733950549553074 13590594 115 18408047316881359889 14028597 1 17677043539013562433 14294032 229 18119538626084268556 14508225 48 18409727365493661372 14840074 17 17988645233120227238 14955137 171 18337676437677285395 15021287 119 18270399512240125791 15081414 286 18266170823924915097 15131766 46 16126378277637027704 15198563 99 18335700486122404861 15238133 3 18334586733178912589 15849732 13 18060700611377127199 16087824 20 18265333903437052325 17357779 13 18341599426150178012 17980427 23 17489041417751587777 1813 80 18272103715574056526 18365409 1 18192707835727520733 19141452 34 17917708053994521535 19301676 85 16541310441881432598 20238998 120 18413670222976265297 21033648 29 17917698128947164339 21033650 10 13769041595452059814 21236236 1 18271808973733720049 21285901 2 18201165373092410742 21304253 13 18343020012733260281 21521721 280 8070028887256830999 21641784 216 18335437754973544556 21792961 116 18040986307107615295 23175994 123 18335139838713837263 23402539 116 18343579659471669999 23557571 272 18408600345085131396 23559900 14 18263360446349658963 23845131 108 17549832079537523561 266924 87 18264201409520585678 283562 15 18336827489845767730 3004659 81 17967253126395227798 314173 85 18410579499963520346 34797466 226 17385449830176770710 350125 39 18273495680838034400 437815 12 18335419106267229511 469060 322 17386290878903684605 5104073 3 18129373810093707842 513202 73 18268438935992605782 552612 73 17989478624332591296 5758199 1 8430322355189362063 5969126 39 18412822465308981172 59755656 215 18335420144969567115 9971528 1 18270395117860379673 > 481.04 15.03 3.41 1.14 0.36 6.53 -0.01 -9.84 0.37 -1.67 -0.81 -0.07 -0.03 0.97 > 1024.298 > 268.6 > 2 5 10 $$$$