54021785 -OEChem-04182420433D 44 47 0 0 0 0 0 0 0999 V2000 4.6175 1.5627 0.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -2.5272 0.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0171 -1.2962 -0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8357 0.9410 -0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 1.1998 0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 -1.5484 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3697 0.3525 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 -1.0391 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 0.6704 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8445 -0.6842 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9303 0.8448 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -0.0123 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -1.8870 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 1.6408 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 -1.3068 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 -1.3841 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 0.5284 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0277 2.6647 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 -0.9403 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2092 3.2535 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2360 -2.0041 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5089 -0.1413 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5274 2.5474 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 -2.9446 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8865 0.3620 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0840 1.7703 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8808 -0.4720 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3254 -0.1506 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 1.9235 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 -2.9655 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6378 -2.1033 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 1.5577 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 2.9539 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5603 -0.0422 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 4.0876 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2722 -2.0792 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4308 -1.1600 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3259 2.6165 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7635 -3.9124 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6617 2.4906 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1305 2.0384 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5967 1.9069 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6490 -1.4894 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9864 -1.1450 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 28 1 0 0 0 0 3 44 1 0 0 0 0 4 28 2 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 31 1 0 0 0 0 17 22 2 3 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 25 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 3 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 M END > 54021785 > 0.8 > 1 17 8 6 4 11 14 21 19 2 20 16 9 5 3 12 7 23 15 13 18 22 10 > 41 1 -0.28 10 0.36 11 -0.15 12 0.03 13 -0.15 14 0.09 15 0.09 16 -0.15 17 -0.18 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.01 25 -0.14 26 0.14 27 -0.14 28 0.71 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 43 0.15 44 0.5 5 -0.62 6 -0.62 7 0.31 8 0.31 9 0.36 > 5 > 12 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 4 28 anion 5 1 14 18 20 23 rings 5 2 15 19 21 24 rings 6 5 6 7 8 9 10 rings 6 7 8 11 12 13 16 rings > 28 > 0 > 0 > 0 > 2 > 0 > 1 > 1 > 03384E9900000001 > 70.1675 > 61.006 > 10 15 17749388221719553337 10050765 1 18338236092963892995 10299344 5 18130788963162799527 10411042 1 18121780527021391386 10595046 47 18342176657750703105 10816530 90 17023476347274011940 11719270 70 17846778481951775055 12166972 35 18413109433227493377 12236239 1 18131070429243581481 12403259 415 18040991808923499733 12616971 3 17917419913249049525 13533116 47 18343582945469577328 15183329 4 18059863857005059685 15510794 2 18187649124899055331 1577012 14 18059850710442554471 15840311 113 18334859420494273853 20028762 73 18202000975928147198 20157964 124 18410293626871518696 20554085 129 17845363527263347376 20612939 158 18411704283168225448 20771845 65 17775002329326969130 21033648 29 17240756268423418399 21267235 1 18341898446036780575 21315763 28 18412545375831366131 21344244 78 18130494246649149816 21792934 111 18340195319631307161 22149856 69 18271534130809111049 22311459 1 18337392617590909074 23081809 10 17989211439017502713 23559900 14 18411136948944803490 249057 25 17846507980510400185 255183 451 18270408170783022318 3004659 81 18341614793859511770 335352 9 18410299090877430878 3411729 13 18337106874180895784 34797466 226 14764346071695278664 350125 39 18337958874779463284 3633792 109 18411420592009606241 397830 11 17677627517401034769 4073 2 18187649171289283307 4093350 32 17561084701037359548 4340502 62 16588297311110393769 5104073 3 18336554883886879091 9831232 110 17987526905024768263 9962374 69 18412819171201615798 > 542.79 23.07 3.07 0.75 52.26 0.72 0.01 0.57 2.38 -7.61 0.03 -0.37 0.17 -0.21 > 1209.913 > 289.7 > 2 5 10 $$$$