46907746 -OEChem-04192416123D 45 48 0 0 0 0 0 0 0999 V2000 0.6652 -0.8589 0.3601 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4062 -1.1014 -1.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1852 1.4917 0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8835 -1.4144 -0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 0.1631 0.3706 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6630 0.6758 -0.7175 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 1.5780 -0.1351 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 1.5108 -0.2531 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0121 -0.2863 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3641 1.0704 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 -1.4192 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 1.2927 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7101 -1.1651 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6931 -0.2898 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 0.4112 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 0.2968 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 -0.1105 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 0.4590 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3985 0.4836 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9392 0.8437 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6114 -0.9003 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3579 1.2870 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7907 -0.7126 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2529 -1.4558 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5905 -1.8494 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7980 -0.4562 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0964 1.1107 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0486 1.9082 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 -2.3761 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7249 -1.5309 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 2.2298 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 1.4147 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 -1.2425 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 -1.9809 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9290 1.2976 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1880 0.7682 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1680 0.1516 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8950 1.1173 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 1.8999 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 2.2742 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1106 0.8209 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5893 -1.4107 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3053 -0.4207 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 -2.2435 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 -2.9042 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 18 1 0 0 0 0 3 22 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 46907746 > 0.8 > 1 17 9 29 42 33 15 31 37 16 43 49 27 25 24 22 48 46 7 35 44 30 41 19 4 3 38 39 36 51 56 14 21 45 52 26 13 53 8 32 10 18 28 55 40 2 23 47 34 11 6 54 50 20 12 57 5 > 27 1 -0.08 12 0.37 13 0.37 14 0.57 15 0.46 16 0.33 17 0.05 18 0.08 2 -0.57 20 -0.15 21 0.08 22 0.28 23 0.28 24 -0.15 25 -0.15 3 -0.36 35 0.37 36 0.37 39 0.15 4 -0.36 44 0.15 45 0.15 5 -0.82 6 -0.8 7 -0.34 8 -0.34 9 0.06 > 5.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 acceptor 3 5 7 15 cation 5 1 7 8 15 16 rings 6 17 18 20 21 24 25 rings 6 5 9 10 11 12 13 rings 7 3 4 18 19 21 22 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CBC16200000001 > 79.6448 > 50.761 > 10299344 5 18186520999312760850 10638233 991 16443353086977541404 11315181 36 18272936033687888617 11524674 6 17131830984502393919 11719270 70 17988924453350227934 12166972 35 18410013264286888192 12236239 1 18113615681493176665 12516196 113 18202280312311220544 13288520 33 18410855478146755549 13533116 47 15051459267198518950 13685833 64 18408041822942344363 13914758 101 14908187421552191955 14123256 10 18113900472881010870 14251764 18 18334010601253447755 14251764 46 17203890760604863578 14341114 176 18273495697558954696 14617045 38 18408323285351079850 14856354 85 16081094788204793315 14933364 13 18410573993752091240 15183329 4 18412543189154936027 15461852 350 17632287991952704413 15849732 13 18412825793687063773 18681886 176 18340198682912238897 19489759 90 16128658544272065979 20281389 69 18410007745617506953 21150785 3 15213301949662391867 21267235 1 18335987553810438171 21781055 127 17559141859559332217 220451 1 17603299358394511762 23035841 295 18409446990065040418 23081809 10 17095517366621433560 23522609 53 17970089784896643220 23536379 177 18409163307728184961 23559900 14 18200867469617931441 239999 70 18273215310058048822 24771293 8 18196075863313208696 3004659 81 18407760344034689024 335352 9 18410007741897214965 34797466 226 17846782923353737600 3545911 37 18413387635728741873 4073 2 18041281083903873866 4325135 7 18113338609554211862 4463277 17 18407757036403358560 5104073 3 18411699924303811537 559249 180 18409443692194886075 59755656 215 18341050735535756134 59755656 520 17313099778867271043 7226269 152 18060418002581564241 > 480.81 22.3 1.67 0.86 3.49 0.1 0.04 -0.09 1.4 -0.64 0.05 0.91 0.07 0.43 > 1028.405 > 266.9 > 2 5 10 $$$$