13871363 -OEChem-05082408263D 49 51 0 0 0 0 0 0 0999 V2000 -0.2779 -0.7652 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 2.6271 -0.7323 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7593 -0.1293 0.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6014 -2.6093 0.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2037 2.0538 -0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 2.9686 -0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 -0.2417 2.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 -0.5198 -2.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0096 -1.0466 -0.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 0.6941 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6322 -0.5572 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 0.3197 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 -0.0415 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 1.5758 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 1.8469 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5993 0.8462 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 -1.6668 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 -0.2650 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 -1.5191 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 -0.4460 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 0.0246 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0701 -0.3122 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 -0.7828 -1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6881 -0.7159 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 3.2663 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3249 0.1668 1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0491 -3.3599 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4145 0.9999 2.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3386 -2.4117 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 -2.6443 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 0.3268 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.0973 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5454 2.7473 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9691 2.6158 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 3.6525 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 4.1208 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -0.8177 -3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1111 -0.6361 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9413 1.1184 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4088 0.2495 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6592 -2.7363 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6625 -4.1892 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 -3.7697 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6718 1.7987 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1447 1.2536 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 0.8969 3.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4266 -2.5141 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9922 -2.7168 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 -3.0581 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 18 1 0 0 0 0 3 26 1 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 16 1 0 0 0 0 5 33 1 0 0 0 0 6 15 2 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 8 20 1 0 0 0 0 8 37 1 0 0 0 0 9 24 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 19 2 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 13871363 > 0.8 > 1 5 10 8 2 6 3 12 9 4 11 7 > 34 1 -0.16 10 0.09 11 0.08 12 0.05 13 0.03 14 0.09 15 0.47 16 0.08 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 -0.15 22 0.08 23 -0.15 24 0.08 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.45 37 0.45 4 -0.36 5 -0.53 6 -0.57 7 -0.36 8 -0.53 9 -0.36 > 6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 10 11 12 14 15 rings 6 10 11 16 17 18 19 rings 6 13 20 21 22 23 24 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 24 > 00D3A90300000001 > 137.4799 > 60.943 > 10319926 262 18267852909870389346 11405975 8 18340777043667156651 11963148 33 17475796927927242375 12166972 35 17603595114358794076 12236239 1 17386012724173557036 12422481 6 18059572528903912733 12553582 1 18261109673391606403 12633257 1 18338811078127067601 12788726 201 18041560226475926897 13140716 1 18337958999539009481 13540713 5 18193013706112566933 13583140 156 18057872572907282294 13782708 43 18060700568211507806 14294032 229 17461722792776645197 14840074 17 13973686173745698163 15131766 46 15625072395992018192 15183329 4 15430032132726880655 15348495 7 18060415837163939330 17349148 13 17312823758166307130 17492 89 18122066674553248431 1813 80 17240753021613232820 18681886 176 18113342994995460862 19141452 34 18131072653852323631 200 152 16225765198849036772 20028762 73 18270961374918592015 20691752 17 17313661676221336285 21033648 29 17489293166473444938 21267235 1 18259994764485435451 21792934 111 18411982503762389177 21859007 373 18115288000790099717 22122407 14 15626227931104624803 23366157 5 17751646691132497285 23522609 53 17973763317648472693 23557571 272 18269840826629865308 23559900 14 18337669827807084249 3004659 81 17676491648585194134 312425 54 18202283597761021619 335352 9 18408044009935175581 3411729 13 18193557998543834216 3882209 13 17120546915520833439 4340502 62 15913327987564200374 463206 1 18260551146880954499 5104073 3 18266751362575704393 57527293 21 18058995268858114614 59755656 215 18263646169228821534 7495541 125 18273215288308691282 7970288 3 18336265742389165858 9709674 26 18119536689675503211 > 543.98 14.62 2.99 1.5 1.05 0.53 0.15 -8.52 5.14 -1.97 -0.33 2.06 0.07 1.08 > 1185.607 > 297.3 > 2 5 10 $$$$