11502659 -OEChem-04252404323D 50 54 0 1 0 0 0 0 0999 V2000 -5.2814 0.3346 2.7584 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 -0.3718 2.4151 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 1.4905 1.5113 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 0.3739 -0.2383 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 2.3742 -1.1925 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7383 2.6913 -1.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3497 -1.4100 -1.6257 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 0.8233 -0.2680 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0267 1.8175 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2007 1.1042 2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 -0.3754 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4025 0.1650 2.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4368 -0.7034 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8133 -1.1982 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2722 -1.8316 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3444 1.1364 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 -2.3220 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3685 -2.6383 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 0.6388 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 1.4690 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -0.6372 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5956 -0.2816 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3045 0.9861 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 -1.0944 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 3.0776 -1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -0.7476 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7862 -0.5208 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0883 -1.0058 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 0.2151 1.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5220 -1.6927 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6221 -1.8667 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 1.3456 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 2.5525 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9421 2.3868 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2926 0.5389 2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 1.8382 3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3916 -0.4628 3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 0.7575 2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 -0.3109 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2498 -0.9649 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8566 -2.0859 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7129 -2.9483 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0157 -3.5103 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 -1.3094 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1137 1.6163 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 -2.0841 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 4.0630 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7796 -0.8595 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5326 -2.0797 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9111 -2.3954 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 39 1 0 0 0 0 5 16 2 0 0 0 0 5 25 1 0 0 0 0 6 20 1 0 0 0 0 6 25 2 0 0 0 0 7 26 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 11502659 > 0.8 > 1 27 21 36 11 14 22 28 5 3 34 6 29 35 20 12 30 25 24 16 18 26 15 33 23 31 17 13 19 32 8 10 2 4 7 9 > 39 1 -0.34 11 -0.14 12 0.14 13 -0.14 14 -0.15 15 -0.15 16 0.41 17 -0.15 18 -0.15 2 -0.34 20 0.31 21 -0.15 23 -0.15 24 -0.15 25 0.47 26 0.31 27 -0.14 28 -0.15 29 1.16 3 -0.34 30 -0.15 31 0.16 39 0.4 4 -0.87 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 6 -0.62 7 -0.62 8 0.51 > 4.8 > 9 1 4 donor 1 7 acceptor 3 4 5 16 cation 3 5 6 25 cation 6 11 13 14 15 17 18 rings 6 19 20 21 22 23 24 rings 6 5 6 16 19 20 25 rings 6 7 26 27 28 30 31 rings 6 8 9 10 11 12 13 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 00AF844300000001 > 95.0554 > 45.859 > 10 15 15123787413673466674 10319926 262 16845304808059778516 10928967 22 17967527969979474114 117089 54 17533490141620028922 11796584 16 15430304871650713577 11991303 11 17026269999740118125 12128747 34 17274826826691124010 12166972 35 18341613762946359817 12236239 1 18272936068142481375 12342043 65 18200027340599185086 12403259 118 15626502795794161784 12422481 6 18272376330012286036 12596602 18 17632574959164204786 12760667 363 18113618962837699678 13533116 47 18059573624569102306 1361 87 17240493510872050706 13673619 4 18340489972532688574 13782708 43 18340482275556083894 13862211 1 18260261958158096183 13914758 101 18409727353621147825 14211702 104 18266740366880216575 14739800 52 17273133741777465449 14950920 106 17489862735251082728 17349148 13 18340494468883503461 1813 80 18260551138538400652 18222031 100 18259983799064819668 19377110 9 16271915051988707564 21682296 61 18333732407774247719 23522609 53 18123503589984695084 23559900 14 15647330909663977765 23569943 247 18264767666673334587 2748736 6 10663814166047507958 3004659 81 17022896848779618246 312425 54 18060702788155425746 3383291 50 17894906365120932867 3459 39 12175609660558683254 34797466 226 15357986706088592710 3504750 166 17989201534722906127 3633792 109 18130496454409818319 3663271 9 17632856451510578130 394071 54 18189897689917025288 5104073 3 17418373588735368586 513202 73 18261675857096679911 5265222 85 14707218737919857339 543368 44 8790885168899755479 563151 74 17488165180061985064 77296 10 17274833419323602331 7918774 8 17967822643152963770 86090 222 18409172082764134690 9555976 147 16845302631012818523 9980921 177 16629145168836408803 > 596.22 18.05 2.67 2.12 0.25 0.67 1.17 -13.58 4.72 2.12 -1.43 -0.72 0.58 0.03 > 1336.141 > 314.7 > 2 5 10 $$$$