60167804 -OEChem-04192419433D 50 54 0 0 0 0 0 0 0999 V2000 0.3550 -0.4852 -0.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5236 0.4279 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4603 -1.0051 0.0389 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0630 0.5545 -1.1904 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 0.8100 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 -0.6798 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 0.6995 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 -1.9753 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -2.0904 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 0.4952 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 0.9672 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 0.3296 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8457 0.1949 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 -3.1170 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8387 0.8650 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 0.2273 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -3.3712 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 1.3521 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9668 0.3888 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 -4.3846 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 -4.5115 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9663 1.2798 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2676 2.5457 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6468 0.0352 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7145 0.6359 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7961 2.4011 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 3.6669 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3616 3.5945 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0340 -0.0591 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6891 0.2082 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 1.3564 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 1.4104 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 -1.2092 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 1.2600 2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8861 0.1131 -2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 -3.0641 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 1.1085 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3078 -0.0900 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2940 -3.4976 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 -5.2693 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8598 -5.4974 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3306 0.3676 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 2.6319 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1347 -0.2014 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2710 0.9442 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7797 2.3458 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 4.5959 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0076 4.4675 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5850 -0.3392 2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7705 0.1470 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 33 1 0 0 0 0 2 6 2 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 13 2 0 0 0 0 4 25 1 0 0 0 0 4 30 2 0 0 0 0 5 7 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 17 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 16 2 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 23 43 1 0 0 0 0 24 29 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 60167804 > 0.8 > 2 10 36 27 35 20 33 31 41 15 40 6 16 29 28 11 9 25 39 38 14 30 26 37 19 34 8 18 32 13 7 17 24 22 1 21 3 23 12 4 5 > 44 1 -0.87 11 -0.15 12 -0.15 13 0.62 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.62 30 0.16 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 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 0.51 50 0.15 6 0.41 7 -0.14 9 0.31 > 5 > 9 1 1 donor 1 4 acceptor 3 1 2 6 cation 3 2 3 13 cation 6 18 22 23 26 27 28 rings 6 2 3 6 8 9 13 rings 6 4 19 24 25 29 30 rings 6 7 10 11 12 15 16 rings 6 8 9 14 17 20 21 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0396167C00000002 > 109.164 > 45.845 > 10 15 17894909667655175601 10050765 1 18266459798331288449 10165383 225 18335143133566073228 10319688 140 18339643330825133198 10411042 1 17978509729510914182 10595046 47 18343023242638207865 10835480 77 18334292059704650845 10952577 141 17679883771666564780 11135609 187 18410850001525811881 11135926 11 18338786896807154959 11181472 205 18058456392455383065 11475781 23 16733536127651348693 12144603 126 18060143133686755665 12730499 353 18408325484447681650 13150687 139 18059869389313295348 13533116 47 18343017753469348491 1361 2 18410012173707696536 13835254 42 18336265626456736877 13955234 65 18410007694341682594 14114211 68 18337686290796330492 14118638 360 18343023259744535697 14400156 413 18337660941557439061 14415360 78 18053370282997913528 14461889 52 17967820495685147019 14565420 104 18410571825363254224 14675020 138 16153706513910638889 15276724 80 18340205190326626157 15347591 1 18339362934407323497 15419008 91 17676757701020323277 15483637 11 18265053716481311507 15890870 6 18338238284378571188 18335252 98 18335144224255332907 18365409 1 18124879207505100150 19315958 150 18408047308454370923 19319366 153 18343858931398955798 19427546 62 18337109064086819242 1979834 28 18113902680151706628 20157964 124 18409730660023194840 20505436 4 18060136587227980862 21049683 118 18194661882711224736 21049683 271 18189061894129826238 21344244 78 18128803154668043418 21521721 280 18410295813701027731 21703447 108 18116144472327166251 21772528 278 18268708488435132526 23081809 10 17917991638648902769 23522609 53 17703246039718548121 23845131 108 18335421331002838434 255183 451 17914060798596505174 3178227 256 18409162187480673146 4073 2 18335423504282501515 4093350 32 18334010588400350513 4149490 64 18333449846282010155 437795 163 18270675511038887559 437795 51 18410295843401879833 4403749 210 18048601718268386048 44880568 143 17313385583587591933 4516262 110 18340762727951017108 54076057 127 18342747312010705822 5758199 1 18341614862194223801 5912855 24 18201146767526810383 6025842 7 18411699864190398150 6697151 62 17612842951757001662 9962374 69 18339067199269297702 > 597.46 23.32 4.62 1.01 41.36 4.64 -0.03 -14.13 -0.67 -14.4 0.45 1.6 -0.27 0.14 > 1341.358 > 308.4 > 2 5 10 $$$$