56928031 -OEChem-04262409193D 56 60 0 0 0 0 0 0 0999 V2000 1.1002 3.3902 -0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9378 -1.1027 0.4086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2144 -2.3180 -1.4767 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 1.0841 0.0834 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1768 1.2006 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -1.3223 0.3759 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 0.3784 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 1.8509 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 1.0765 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 1.2633 1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 1.0304 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 1.2568 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 -0.0872 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 2.3552 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2204 2.4003 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 1.2312 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 -0.0703 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3137 0.7610 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2141 1.8088 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 3.6324 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3631 1.2893 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7070 0.8171 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6074 1.8651 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2699 3.6880 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3538 1.3692 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0124 2.5181 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4675 -2.3651 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 -3.6385 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 -4.8541 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 -3.6180 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 -6.0491 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0997 -4.8130 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -6.0286 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 -0.6479 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 0.3219 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 2.8897 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 1.8630 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 2.0744 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9314 0.4849 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3739 0.2548 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9784 1.8975 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8414 0.3109 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6622 2.2175 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 -1.3458 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 4.5596 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 0.3906 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2887 0.4280 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1114 2.2979 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7762 4.6444 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4386 1.4129 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0974 2.5625 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2563 -4.8913 -1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -2.7029 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0836 -6.9958 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 -4.7974 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -6.9590 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 2 0 0 0 0 3 27 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 6 44 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 56928031 > 0.8 > 1 9 3 10 16 2 6 5 8 14 11 13 12 4 15 7 17 > 48 1 -0.57 10 0.37 11 0.11 12 0.1 13 0.12 14 0.47 15 0.09 16 0.09 17 0.47 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.54 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.84 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.54 7 0.37 8 0.37 9 0.37 > 6.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 6 11 13 14 15 16 17 rings 6 12 18 19 22 23 25 rings 6 15 16 20 21 24 26 rings 6 28 29 30 31 32 33 rings 6 4 5 7 8 9 10 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0364A71F00000001 > 134.7494 > 55.849 > 10050765 1 17978229689132336736 102385 1 17835241142974696968 10411042 1 17690841164418153798 10675989 125 18266742389930495825 11014199 57 17185877190481426314 11227688 84 17619345408037123974 11421498 54 17988926613433889585 11719270 70 18411130316576438241 11763715 3 17259364175473787287 11991303 11 18189622816077578572 12236239 1 17917993888405482057 12741549 16 16385327735216400790 12788726 201 17911218835225494982 13540713 5 17755011232218013312 1361 2 18410855447617942929 13692114 37 18198047278322426443 13785724 45 17550954685477937927 138480 1 17906453216754549547 14068700 686 18188207598758654181 14190465 44 18053646256342655200 14294032 229 17975143346422283636 14790565 3 18338796818218719965 15400415 2 18410574011454875361 15419008 42 17826210923243480205 15483637 11 18050287265013825890 15484559 13 18341616980003218774 15927050 60 18339642351477715822 16728300 4 17245238849272393386 16993438 75 18118968241943034147 17138139 8 17629453514957559439 18365409 1 18194966472336739301 19315958 150 18337116671344371369 19319366 153 18271799108114511941 19427546 62 18410011052377905516 20028762 73 18271802359589916902 20505436 4 17989766705337852365 20721686 124 18262227833693983379 20775438 99 18202006534158784046 21049683 118 18194940032966783240 21133410 171 16092879057690251643 21133410 38 18272102608734303331 21703447 108 18049156675213445793 22223350 30 18126271185537610616 23516275 137 16915970459290306503 23559900 14 17976252436185247641 23845131 108 18410289258963969503 3103668 31 17905613550769540047 3178227 256 18338233757028685234 38695281 34 18409445907770451785 3882209 13 17180783183433044547 4058900 60 18411990134880621697 4403749 210 18192147307649687857 4409770 3 18050000292347484254 4461854 278 18120110613482103611 504843 32 18265331900884033292 5309563 4 17834958564127756479 563151 40 18270962461613038911 57527358 35 15794873271358001382 6058803 2 17771349673973887297 613672 6 17255094776503182603 653340 110 17691682707535467560 6669772 16 18412829070800130839 6673363 416 17405157223591839142 86090 222 17389414561959033651 9658208 31 18127122194473252400 9777508 108 18051689137901686040 > 646.57 13.84 8.06 1.04 17.89 18.66 -0.07 -19.86 -0.11 -4.7 -0.21 1.04 -0.05 0.98 > 1434.927 > 340.9 > 2 5 10 $$$$