44257507 -OEChem-09042105513D 49 51 0 1 0 0 0 0 0999 V2000 -2.8902 -0.5152 1.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5852 0.9491 0.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 -2.7759 -0.5899 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0133 1.1784 0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 -0.4429 0.2980 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6538 -0.3296 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 -1.2164 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 -1.0488 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0754 0.0633 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6079 -0.0590 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 -0.3229 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 -2.3493 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 -0.8975 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8940 0.5379 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 -2.1980 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9257 0.3274 0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 -2.9240 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1729 -0.1208 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2138 0.9104 -1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7276 0.8093 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 0.9353 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 1.0994 2.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 2.2634 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8828 3.2635 -1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 2.8630 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 0.5814 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6788 -1.2797 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 0.4148 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 -2.2224 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 -1.3418 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2747 -2.9363 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 0.6258 -2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3240 0.2443 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 -3.9385 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1192 0.2580 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0479 -0.7826 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8350 1.2815 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 0.5563 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7004 2.1545 2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 0.5078 2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 0.8060 2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1038 -3.6760 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2017 1.0423 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 4.0068 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8273 3.7798 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9642 2.7827 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2305 3.5967 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 3.3900 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 2.1606 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 42 1 0 0 0 0 4 20 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 17 2 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 44257507 > 0.8 > 4 31 15 53 5 23 51 46 52 32 18 38 14 21 54 48 37 50 43 34 44 22 24 16 27 10 26 1 35 39 41 33 47 55 13 29 49 19 36 6 28 20 30 7 56 25 17 40 3 42 9 8 2 45 11 12 > 33 1 -0.36 10 0.08 11 0.08 12 -0.15 13 -0.14 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.28 19 -0.15 2 -0.36 20 0.08 21 -0.29 22 0.28 23 -0.28 24 0.14 25 0.14 3 -0.53 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 4 -0.53 42 0.45 43 0.45 5 0.14 6 0.14 7 0.28 8 -0.14 9 -0.14 > 4.8 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 23 24 25 hydrophobe 6 1 5 6 7 9 10 rings 6 8 11 12 13 15 17 rings 6 9 10 14 16 19 20 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 02A350E300000004 > 81.4385 > 40.625 > 10319926 262 17167857578318724480 10411042 1 17908144270740671190 105312 117 18194681695026289868 11578080 2 18261968434585287219 11595378 159 15502643889077979493 11796584 16 12895080599851599620 12236239 1 16988273171507204855 12403259 118 17825101760744678272 12403259 415 17822853079150791407 12422481 6 17531516694167405396 12730499 353 18411141354679279555 12788726 201 16845018914046861729 13955234 65 18188203191837111994 14251764 75 18118127098489424028 14528608 73 18273493502640495869 15081414 286 18333733511344044413 15082195 135 18194664072606397191 15183329 4 16630251367554229965 15342168 16 18410294748084895134 15475509 8 13758085095425120731 15961568 22 17894350007478204133 17844677 252 18337393712949332013 17980427 23 17459189758192395231 1813 80 17557720057833601102 193927 3 9799428736321568360 19427546 62 18410575084679715343 19784866 34 18199749314254236152 20612939 158 18343585105405545374 20715895 44 18340764962025055280 21033648 29 17822013120306236433 21033650 10 15338575867788177683 21315764 119 13901920998693972273 21756936 100 17026845375904142852 22393880 68 17417240077940735813 22849339 104 15913039984775101669 23522609 53 17631469929347537417 23559900 14 17313958406663685838 23569914 2 17611417018747686837 2838139 119 18114451336089846348 2916195 48 17894627042154432117 34797466 226 18408041784915386167 46194498 28 18338798901272506319 474 4 18342455945623845410 5104073 3 18040999548660263315 57724786 102 18337680732444134265 6034566 193 18119818159967136308 6608658 132 17274838917282922177 8272917 22 18343584010421097678 > 491.01 13.72 3.03 1.53 12.72 0.1 0.28 -9.88 -2.62 -6.17 -0.87 0.41 -0.57 0.51 > 1054.068 > 271.6 > 2 5 10 $$$$