16084439 -OEChem-05062412583D 47 51 0 0 0 0 0 0 0999 V2000 -3.4227 0.7784 1.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7654 0.2914 -0.0762 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9523 -1.6929 -0.5656 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8634 -0.8296 -0.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5544 1.3012 0.3066 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 -0.7457 -0.0921 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8001 -0.4881 -0.2550 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9622 0.1619 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 -0.2947 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -0.0706 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9014 1.0361 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9934 0.2596 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9717 -0.5852 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2906 -0.2691 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 -0.5182 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3931 -0.8438 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 0.6663 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -1.0312 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0047 1.8838 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 0.4425 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 -1.2551 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 -0.1129 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4797 0.0143 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2251 -1.9319 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7560 1.6176 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5276 -1.6273 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2912 1.3542 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3122 0.5758 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5007 -2.4521 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7829 2.4426 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0586 1.9228 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 -1.7926 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5024 -1.8886 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0906 1.4177 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -1.6132 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8681 2.9263 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2694 1.0512 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 -2.0045 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9115 -1.4617 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4410 -2.5904 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7752 2.0686 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5171 -2.0552 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1303 2.0288 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3169 0.1909 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6981 -3.5003 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5857 3.4905 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8574 2.5653 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 6 39 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 25 2 0 0 0 0 13 22 1 0 0 0 0 13 24 2 0 0 0 0 14 26 1 0 0 0 0 14 28 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 23 2 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 19 27 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 24 40 1 0 0 0 0 25 30 1 0 0 0 0 25 41 1 0 0 0 0 26 29 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 31 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 31 2 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 M CHG 2 2 -1 7 1 M END > 16084439 > 0.8 > 1 12 2 11 7 8 3 5 10 6 9 4 > 45 1 -0.57 10 0.05 11 0.23 13 0.09 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 0.54 23 0.13 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.52 30 -0.15 31 -0.15 32 0.27 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.55 7 0.91 8 0.13 9 -0.15 > 5 > 12 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 donor 1 6 donor 3 4 5 8 cation 5 4 5 8 9 11 rings 6 10 15 17 18 20 21 rings 6 12 13 14 24 26 29 rings 6 12 14 25 28 30 31 rings 6 9 11 16 19 23 27 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 00F56DD700000001 > 98.755 > 61.11 > 10050765 1 18054232033503259714 100830 39 18410573964299626573 10299344 5 17530682113011814194 10666366 153 18342746196062494806 10669705 176 18411418406140186637 10674148 151 17894345601658721080 10835480 77 18340486678203101653 11135926 11 16988850475594602087 11181472 205 17604148117405691508 11315181 36 18202285814870877265 11719270 70 18131067117238896670 12013929 2 18335981982768363382 12082328 90 18335417985307269031 12838862 33 17774992484955873594 12841400 136 17989488541127124225 13811026 1 18343022189769482604 13885169 127 18334294271190392851 13914758 101 18114180830623022865 14118638 360 16558477387396911854 14251764 18 16988850488099435538 14251764 46 17203892963379832410 14400156 413 18130498743533604696 14856354 85 16805324431440384347 14933364 13 18409166627822462829 150020 25 18413385432300262353 15061470 23 18186800293353713036 15131766 46 17902796594101861676 15183329 4 18334856100199743313 15289351 153 18130786716683946458 15301273 46 18260266348105003702 15419008 91 18340751724060461217 15461852 350 18333735740790136631 15510794 2 18413109463397674886 1577012 14 17676198062116953993 15840311 113 18336267934050991436 15849732 13 18412826910331126852 16989713 51 17844522422153271671 19841028 212 18188768345879221074 21150785 3 14189574139356074524 21267235 1 18273503373503866554 21315763 28 18341896307501568576 21362267 2 17988628754318163272 21362267 313 18041552539528738040 21792934 111 18060128844072144832 21792961 116 18060421287413796361 232437 2 18411983576301926395 23559900 14 18342450483538554417 249057 3 16486969626846111308 28498 318 18342176653292114526 335352 9 17988646311837396036 395649 100 18343022160412191249 4073 2 17967818288088281275 437795 83 17916864617803991153 44280117 145 18338516469462444367 4625314 4 18409731789673355702 5028188 123 17894639188401410894 5758199 1 16949998132240385289 58083652 198 16702299083188061569 6009941 240 18113903775109787195 6691757 9 15554169263356683567 67123 10 18410012156664581022 9663363 56 12535627173164742035 99344 41 18334575737271934962 > 600.43 32.6 2.01 0.9 27.62 0.16 0.05 2.53 -4.56 -3.26 -0.13 -0.64 0.06 2.21 > 1360.638 > 313.9 > 2 5 10 $$$$