49791305 -OEChem-05132400393D 39 42 0 0 0 0 0 0 0999 V2000 -0.0032 -0.7477 -0.3953 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8884 2.1851 -0.6559 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -0.7561 0.2924 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 0.0189 0.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6331 -1.7772 -0.5687 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.7907 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 -0.4798 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 0.5721 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 1.5735 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -0.7538 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 2.0995 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 -1.3760 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 2.8673 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 3.1282 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6168 -0.1103 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1381 1.2963 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3221 -1.7709 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8705 -0.5218 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0915 -0.4388 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 0.2511 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0888 -1.8262 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2314 -0.2807 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3785 -2.3580 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4498 -1.5852 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 2.3361 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 -2.4416 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 3.6977 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 4.1450 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 0.7224 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -2.5107 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8542 -0.6168 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 0.4155 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7429 -0.1938 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4696 -1.3117 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8531 1.2669 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2629 -2.4392 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0666 0.3200 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5486 -3.3736 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4538 -1.9992 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 4 31 1 0 0 0 0 5 17 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 32 1 0 0 0 0 19 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 23 2 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 49791305 > 0.8 > 1 12 7 2 11 3 10 4 5 6 9 8 > 33 1 -0.28 11 -0.15 12 -0.01 13 -0.15 14 -0.15 15 -0.3 16 0.54 17 0.14 18 0.12 19 0.26 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.31 30 0.15 31 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 5 -0.71 8 0.14 9 0.09 > 4 > 8 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 5 1 6 7 8 12 rings 5 3 5 10 15 17 rings 6 18 20 21 22 23 24 rings 6 6 8 9 11 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7C14900000001 > 57.5603 > 40.7 > 10 15 18341883122632335418 10076449 9 17846788395495364334 10411042 1 18411421704427332004 11796584 16 17530685424268296939 11963148 33 17975129065413431442 12035758 1 17916848198116696746 12107183 9 18270696268699842121 12166972 35 17894634747251882596 12516196 113 18413389830161676450 12760667 363 18413108360255237159 13402501 40 18410576188823718991 13540713 4 18337371821443787837 13685833 64 18409171030364505419 13740256 8 18410013234342825557 13862211 1 18409729539110758954 14787075 74 18260837003345707536 14955137 171 18131072632129372180 15183329 4 13767921312765730602 15196674 1 18337674226090504453 15352361 1 18410858754779638407 15927050 60 17694221475752675676 17138139 8 17458622367079480690 18335252 98 18341897381845000006 20028762 73 18130787910242594391 20374829 77 18260829306743252971 20567600 70 18408603694811716122 21033648 29 17417231157351691499 21049683 271 18337677524710836412 21267235 1 18412830175012556742 21623969 137 17918276428865995726 21682296 61 18130514036993487319 221490 88 18337393837350421917 22224240 67 17060050458535711510 23198884 109 14851606575036195647 23522609 53 18120126993949572725 23559900 14 18335978774897570929 249999 5 18126282180343008904 2838139 119 8790881856794064299 3004659 81 18040434412267625255 329604 57 18335708243054185196 335352 9 18409729552544086005 3421961 26 18341332296375032345 350125 39 18411419544027257140 465052 167 18342745138714757494 5104073 3 18057598764563161986 5718773 13 18267020734377714087 59682541 35 18272079531610154138 59755656 215 18334575707312691303 636775 8 18341061714427428014 7495541 125 18336269032306643172 8863177 126 17970360428134437315 9709674 26 18045785847957796715 > 467.23 15.97 2.89 0.77 0.69 1.77 -0.02 -12.28 -1.9 0.39 -0.1 -0.23 -0.12 1.2 > 1045.996 > 249.9 > 2 5 10 $$$$