219101 -OEChem-04262422043D 49 51 0 1 0 0 0 0 0999 V2000 2.9273 -1.1683 1.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9862 1.5100 -1.2782 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7916 -0.1962 0.1077 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -0.3030 -0.3893 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8895 -0.3612 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 0.8330 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -1.1910 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 0.4191 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 -1.5159 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 -0.6335 -0.2792 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3448 0.0160 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 0.6664 -0.1475 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5729 -1.5659 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7164 0.4351 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 1.3560 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2845 -0.9809 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0563 1.7001 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -0.6366 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 0.9208 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3395 -0.2570 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9975 0.7039 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8024 0.7074 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7165 -0.4704 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4481 0.0120 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 1.5597 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 1.3471 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 -2.1457 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 -0.6452 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3862 -0.1545 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 1.3640 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 -2.0242 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 -2.2404 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -1.1585 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 1.2392 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 -2.5172 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 -1.1024 1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 -1.8685 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 -1.5195 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 2.1689 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 -2.0317 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 1.6611 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 2.7436 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3454 -1.4123 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9365 1.4632 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 -0.6291 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0311 0.9717 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3669 1.0852 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2080 -1.0114 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0702 -0.6932 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 38 1 0 0 0 0 2 12 1 0 0 0 0 2 41 1 0 0 0 0 3 24 1 0 0 0 0 3 49 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 M END > 219101 > 0.8 > 1 15 6 7 11 19 21 13 4 12 9 20 14 8 17 16 18 5 10 2 3 > 33 1 -0.68 10 0.27 11 -0.14 12 0.42 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 3 -0.53 38 0.4 39 0.15 4 -0.81 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 0.42 8 0.27 9 0.27 > 5.2 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 donor 1 4 cation 6 11 15 16 17 18 21 rings 6 14 19 20 22 23 24 rings 6 4 5 6 7 8 9 rings > 24 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 000357DD00000001 > 72.9301 > 45.671 > 10 15 16732983163338913836 10299344 5 17988925574114522047 10595046 47 18059857238392040631 10638233 991 18272652372024711200 106641 1 17968101953998874825 10670039 82 14117528597476492843 11315181 36 18343022203735747665 11524674 6 13758352298009489245 11796584 16 12391505400039177148 12166972 35 17275383239414210024 12236239 1 17275385399793035720 12516196 113 14996001038448218111 12730499 353 17894632535496894186 12916748 109 17748826298373871188 13073987 5 17313660447949996561 13533116 47 17676479493980935714 14123256 10 18408603664725618405 14251752 14 16630528418714138608 14251764 18 18273215300349639345 14251764 46 18273495671878438114 14341114 176 17967535662413294892 14849402 71 18130508651147190145 14856354 85 17418094347574110229 14933364 13 18273497874832878400 15183329 4 16988849375470758216 15419008 47 16877656877235723405 15849732 13 16732703856846083399 18006028 8 8214145148610481743 18681886 176 17060328652035835266 20281389 69 18334573542880899412 21033648 29 17604410969040385605 21150785 3 17274824683771299576 21236236 1 18338799030438594271 21267235 1 17561362911817825875 21315759 40 18060701680053531926 22079108 93 17312821598129904202 221357 26 18341891888196894928 22224240 67 15430036587019325912 23035841 295 16988843878049795383 23198884 109 18059859471505827537 23516275 137 17631193929700612695 23522609 53 17986977247842445696 23536379 177 17489871522543141066 23559900 14 18129090290232483553 23622692 88 16950286225529882494 249057 3 18333734624747687534 255183 451 17700426780568577390 29717793 49 17489877033888268620 3004659 81 11312057647603641916 32027 91 14275950565779413129 335352 9 18343588448002970806 347723 3 15626223511461586534 34797466 226 17748834012103382766 3545911 37 17894348878291486374 397830 11 16879366699183792512 4073 2 18337394936662077042 4325135 7 18202282502849822173 4340502 62 17312821572270806802 445580 37 17060347297079789145 504579 68 17417799652830844765 5104073 3 17096357333154271665 542803 24 18272649043419073730 5758199 1 18272371979210434267 59682541 35 17022910089884515881 59755656 215 13542473050776423332 59755656 520 18410569604617859463 9658208 31 17060041701482750654 9996256 80 18131349700221509551 > 471.32 19.75 1.44 1.08 3.87 0.01 -0.09 3.3 1.62 -1.11 0.01 0.58 -0.05 -0.55 > 1006.404 > 261.6 > 2 5 10 $$$$