6538517 -OEChem-04232412233D 41 43 0 0 0 0 0 0 0999 V2000 -1.5311 2.0263 -0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 -2.5266 0.7097 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 -1.1034 0.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3732 0.3790 0.5644 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 -0.2323 0.2803 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 -1.7189 0.8652 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4962 0.0143 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 -0.1445 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 0.5073 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 0.8564 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 -1.5470 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 0.4117 1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 -0.8214 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 1.4409 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4472 0.0979 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 1.2951 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2852 -0.5712 -2.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6172 0.6540 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2145 0.4971 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 0.1316 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 2.4714 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 -0.1511 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2555 -0.9536 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -0.9183 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6194 -0.0944 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 0.5367 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 2.4345 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 -2.6529 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9291 -0.0194 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9051 -0.6434 -3.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 0.1525 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8414 -1.5579 -2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2147 0.9648 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2771 0.6858 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 -0.5285 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 3.4103 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3654 2.5922 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 2.3628 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8595 -1.5015 -2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 -1.4294 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3976 0.2390 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 15 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 6538517 > 0.6 > 1 8 4 11 6 9 3 12 10 5 2 7 > 35 1 -0.57 10 0.62 11 0.69 12 -0.15 13 0.62 14 -0.15 15 -0.15 16 -0.14 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.11 21 0.14 22 0.09 23 -0.15 24 -0.15 25 -0.01 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.57 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.28 40 0.15 41 0.15 5 -0.24 6 -0.49 7 0.12 8 -0.14 9 0.03 > 3.4 > 9 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 5 4 22 23 24 25 rings 6 5 6 9 10 11 13 rings 6 7 8 12 15 18 19 rings > 25 > 0 > 0 > 2 > 0 > 0 > 1 > 3 > 0063C51500000001 > 116.4908 > 45.672 > 106641 1 9079104579852170469 10835480 77 18339359794664962760 11089746 13 18272088305231651713 11315181 36 17346598590692218433 11405975 8 18338239378966601064 11991303 11 17240492441230833730 12011746 2 18260547809722078172 12166972 35 17167869681241626932 12236239 1 17846498140729937129 12403259 415 17822003224675661292 12516196 113 17775283859605458856 12596602 18 15339114646298399774 12788726 201 18269270171246782337 13288520 33 16630804409518635789 13533116 47 17989489615617657008 14251752 14 17095518475123727434 14856354 85 15068633703238287987 14933364 13 14923947842725709542 14955137 171 17604726580665064821 15099037 51 18335423477863357246 15183329 4 18408040693645637130 15196674 1 18263930002194610648 15788980 27 17561085825511747196 17834072 8 18334013899967575238 17857418 61 17561361790282943700 17980427 23 12895082850662636291 19141452 34 18201721777520784990 19489759 90 15338839751053044993 200 152 17632579361710943306 20511986 3 16773505599539221366 21033648 29 17676754436222731061 21236236 1 18340491053968375769 21267235 1 18409456886060028521 21279426 13 18408604790028103456 21859007 373 17823395176717127524 221357 26 18412544289067932012 2215653 11 18413674608622300622 22224240 67 9079106740447527972 23198884 109 17775286054128012139 23402539 116 18272651246637323141 23536379 177 17132116822790901304 23559900 14 18338515356665189288 23569914 152 17186977819021662103 23569914 2 14132405199811017718 23569943 247 17984711012939414958 29717793 49 18060423512813699068 3004659 81 18186526514604637508 3009799 131 18413105061583333680 335352 9 18407762551183571300 340366 18 17822300136149449158 350125 39 18262237712002849601 3545911 37 18040718064808787299 4015057 19 18129375059022011201 404807 14 15978388092140371142 4073 2 18341330110737585290 5104073 3 18263646332632199688 559249 180 17418092105458691943 57527585 21 16808099521484690751 59755656 215 18333731282534923046 59755656 520 18335139800217725027 633830 44 18338229474434419076 67856867 119 17131262584246100984 > 481.05 16.02 1.78 1.3 9.13 0.25 -0.47 -0.69 -2.72 0.67 0.32 -1.34 -0.42 0.23 > 1056.211 > 258.4 > 2 5 10 $$$$