53308666 -OEChem-04262402263D 40 43 0 0 0 0 0 0 0999 V2000 5.1878 1.9360 0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 -0.4993 0.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 -0.0726 0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9412 0.1107 0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 -0.0104 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9235 -1.1927 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8136 1.2327 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3228 -1.0841 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2172 1.2466 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 -0.1489 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 -0.2387 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -2.4555 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0881 2.4369 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0717 -2.2577 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 2.4811 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 -3.6137 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7519 3.6579 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 0.9004 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4652 -3.5142 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1393 3.6796 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1799 -1.4610 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 0.8169 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5259 -1.5444 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2043 -0.4055 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 -0.5823 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 0.7315 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 -1.0145 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2309 -2.5726 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 2.4556 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1579 -2.2062 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9436 2.5246 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 -4.5877 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1895 4.5865 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 1.8524 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0767 -4.4117 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 4.6270 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 -2.3568 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0335 -2.5032 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 2.6862 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8116 -1.4194 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 39 1 0 0 0 0 2 24 1 0 0 0 0 2 40 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 25 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 18 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 M END > 53308666 > 0.6 > 1 19 14 21 17 27 23 12 16 8 15 25 24 3 13 7 26 20 6 18 9 22 10 5 4 11 2 > 36 1 -0.53 10 0.51 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 25 0.4 28 0.15 29 0.15 3 -0.87 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.62 40 0.45 5 0.1 8 0.31 9 0.31 > 3 > 9 1 1 donor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 11 18 21 22 23 24 rings 6 4 5 6 7 8 9 rings 6 6 8 12 14 16 19 rings 6 7 9 13 15 17 20 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 20 > 032D6CFA00000001 > 93.51 > 45.737 > 10319926 262 18340753872514085722 10411042 1 18194122056661984923 1100329 8 18337397140729015705 11049842 53 17975445458542603814 11056379 131 18338812168647958046 11370993 70 18267584598298449582 11405975 8 18337107874443935130 12107183 9 17974279920799180962 12173636 292 18337672988781487413 12293681 160 18196914610280640581 12553582 1 18049466999422699903 12788726 201 18189634893177786310 13004483 165 18267581493153626239 13140716 1 18266472090869710819 13583140 156 17989199352847571710 138480 1 16392400262357988293 14178342 30 18334859411661888694 14508225 48 18268980068292482791 14790565 3 18124602977227172553 14844126 61 18335984241990110051 15042514 8 18336555992684753459 15230672 131 17975140838636578406 15250474 111 18261100856162033890 16087824 20 18410292485955889389 17492 89 18410014355799229990 17844677 252 18410017663029042724 17913733 40 17836387960089384977 18927931 339 18410863182511444103 20510252 161 18341898459237940449 21033648 29 18194672679648050720 21065198 57 18411139100422608406 21859007 373 17462836580611579004 22122407 14 16056887948132571401 22224240 67 18198917907782072161 23402539 116 18341326764794473103 23557571 272 18271814527068398460 23559900 14 18127974109979218654 23845131 108 17834130649880112113 255183 313 18270700679578124273 283562 15 18340485548679801089 4073 2 18408045092198732450 4214541 1 18410575063673604084 4409770 3 18334851711149147071 5104073 3 18342174475553831042 5364581 5 18198326546319216648 5924683 9 18410854382096918134 5969126 39 18200582709534447975 7399639 24 17840573014550057360 9709674 26 18271251521344004886 9981440 41 18047196254777206793 > 472.21 11.52 4.54 0.71 19.07 0.47 -0.05 -0.38 1.17 -7.05 0.24 0.27 -0.02 0.68 > 1062.433 > 247.8 > 2 5 10 $$$$