64627 -OEChem-03282408523D 54 58 0 1 0 0 0 0 0999 V2000 -2.1815 -2.8524 -0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 1.3720 -0.6534 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 -1.3910 -0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 0.8230 -0.2841 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8382 1.2543 -0.4873 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 -0.7475 -0.3793 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 -0.4466 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 0.9108 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 -0.5705 1.4863 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8813 -0.7950 -1.0571 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1752 -1.0910 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4353 -1.2901 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 0.9240 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 0.7061 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4897 -1.1233 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.2998 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 -0.9286 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 0.4280 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0988 -1.6329 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1365 0.6863 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 2.6945 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5252 -1.3513 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6831 3.3597 0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1029 -1.4300 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 4.8673 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4796 -2.0763 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9986 1.8218 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0319 -0.7938 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 -1.1812 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1248 -2.1855 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 -0.7395 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 -1.0791 -2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 -2.3693 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 1.3329 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 1.5093 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 1.3031 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 0.9623 -2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4939 -0.6886 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 -2.2097 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -2.3557 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 2.9019 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4636 3.0981 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1869 -0.7632 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 -2.3559 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 3.1383 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 2.9542 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4348 -2.0073 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1752 -0.4262 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 5.1215 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 5.3086 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 5.3252 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1820 -1.5020 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4338 -3.0967 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8767 -2.1228 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 20 2 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 40 1 0 0 0 0 4 16 2 0 0 0 0 4 18 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 64627 > 0.8 > 1 9 35 31 37 17 16 15 6 36 23 25 18 3 10 29 21 26 14 32 33 12 2 22 30 27 8 20 5 34 28 4 7 24 13 19 11 > 15 1 -0.57 16 0.01 17 -0.24 18 0.29 19 0.71 2 -0.57 20 0.69 21 0.3 22 0.3 3 0.03 4 -0.57 40 0.27 5 -0.42 6 -0.42 7 0.18 > 6 > 9 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 26 hydrophobe 1 3 donor 3 3 4 16 cation 5 3 4 16 17 18 rings 6 5 6 17 18 19 20 rings 9 7 8 9 10 11 12 13 14 15 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 0000FC7300000001 > 55.1862 > 45.785 > 10319926 262 18197193903376749962 10646746 165 18270390586991778528 12107183 9 17543059092441936074 12166972 35 17531250586055574484 12173636 292 18268984285101112829 12236239 1 17603865585924911814 12403259 415 18060415816205657802 12516196 113 18339363075840362499 12553582 1 18339073890959590207 12596602 18 17676487259075688098 12788726 201 18335425668259755248 13140716 1 18338232781585539355 13224815 77 18410291411201189430 13257819 101 13829306996338300483 13533116 47 17385436627114759690 13862211 1 18336261345006851375 14178342 30 18264758875475444698 14955137 171 18267033923984396643 15042514 8 18408887317683206301 15131766 46 15337971244162196704 15961568 22 18267857466884288376 17349148 13 17603590716027523662 17492 89 18189329083170052122 17844677 252 18408608067225365316 19141452 34 17988082313274287919 20510252 161 18342172237369551457 20645477 70 14418119700669949634 21033648 29 17202179864767121128 21033650 10 18193583102853552014 21267235 1 18333737930960057694 21792934 111 18409719678060974425 2297311 6 18412273830143986390 23402539 116 18343293786996886399 23557571 272 18412555305205080262 23558518 356 18118972381932473131 23559900 14 18341613686116730270 23845131 108 17692259534819028881 283562 15 18336828594111175043 312423 11 18113907026837470444 314173 85 18342455976152755639 3178227 256 18189629388206320803 34797466 226 18129677408214650140 3886686 26 17469860209107579058 460360 51 18052548677170333858 469060 322 18339942445395572521 474 4 16806460274306904404 5104073 3 18410005520549790784 5281201 14 17560798780685380628 8863177 126 17534355723722493371 > 503.41 12.76 3.58 1.17 1.48 5.37 -0.22 -7.18 -2.12 4.88 -0.79 -0.89 -0.06 0.58 > 1102.045 > 275.8 > 2 5 10 $$$$