49768485 -OEChem-04162406143D 35 38 0 0 0 0 0 0 0999 V2000 -2.0244 0.6406 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9912 -1.5759 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7711 0.4340 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 1.0867 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -1.1757 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 -0.3815 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5404 -1.5815 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 0.7753 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 -0.3040 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -0.9552 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8718 2.0403 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 2.1281 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 0.1354 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8117 -0.4709 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2267 -0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 -1.5706 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1033 -1.3335 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 1.0531 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4813 -1.1169 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1062 1.2697 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9827 0.1846 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4076 -2.1789 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4069 -2.1798 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 -1.2240 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5234 1.1125 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 2.9329 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 3.1115 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 2.0577 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 -2.6166 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7412 -2.3584 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0768 1.9235 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1641 -1.9616 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4971 2.2831 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0556 0.3533 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 11 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 26 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 14 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 12 13 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 49768485 > 0.6 > 1 40 46 4 16 52 59 41 3 8 51 30 36 57 29 15 21 7 58 62 42 39 2 13 27 20 14 45 22 35 60 23 24 64 61 47 11 63 50 55 19 6 12 28 5 49 56 48 44 9 65 10 66 43 17 38 54 18 37 53 33 34 31 32 26 25 > 33 1 -0.28 10 0.1 11 0.57 12 -0.15 13 -0.15 14 0.56 15 0.09 16 0.05 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 25 0.15 26 0.37 27 0.15 28 0.15 29 0.4 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.58 5 -0.57 6 -0.14 7 0.2 8 0.12 9 -0.15 > 3.4 > 8 1 2 acceptor 1 3 donor 1 4 donor 3 4 5 14 cation 5 1 5 14 15 17 rings 5 3 6 7 8 11 rings 6 16 18 19 20 21 22 rings 6 6 8 9 10 12 13 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 02F7682500000001 > 61.8151 > 40.687 > 100830 39 18337671889507970093 10299344 5 18260551112873727670 11315181 36 18202285814686429801 11524674 6 17060337440135288935 11719270 70 17988642978030619430 12107183 9 17834959668266135457 12166972 35 18409169943580024009 12236239 1 18343302582672949473 12516196 113 18131068242535730264 12616971 3 17846210094273922613 13167372 99 18343868792665180977 13533116 47 18273214214166122800 13685833 64 18409168813744532234 14123256 10 8430312441750494079 14251752 14 18343019982488647321 14251764 18 18412826901725335188 14933364 13 18335422378742249501 15183329 4 18408321064683624241 15196674 1 18410575127633850883 17844677 252 18409736174930404117 19141452 34 18410291453634170807 19489759 90 15410899552720110827 20281389 69 18335419076007708185 20645477 70 18411983563828208470 21130935 74 18272088313927425514 21150785 3 11674881126288555107 21236236 1 18341613668889927169 21267235 1 18411705366143503726 21279426 13 18338234843491763973 21315763 129 18412263939356750757 21315763 28 18411981377884910063 221357 26 18334855013393863804 22224240 67 15913320291705511734 23081809 10 18202283649732937445 23402539 116 18202560701019810477 23522609 53 18119278149408409580 23536379 177 18411982468600862105 23559900 14 18340482378113131209 23569943 247 17532643538513457603 29717793 49 18131356310619432716 3004659 81 18334294267048484424 3014965 18 18335698317094769423 328311 84 18261117383047949995 335352 9 18410575089533286918 350125 39 18410011013808063661 3545911 37 18410575101848229349 38695281 34 18273495659126314975 4073 2 17968944217912045930 4214541 1 18410856581663414629 465052 167 18343305868739721070 5104073 3 18341053020357839155 559249 180 18342173371631567583 59682541 35 10015568528859851141 59755656 215 18187082819447365499 59755656 520 17967529099772429747 6138700 20 18408886204901938091 9965369 4 18412545392900608705 9996256 80 18411980299948514559 > 426.07 19.33 1.88 0.6 6.04 0.3 0 -3.45 0.01 -1.29 0 0.04 0 0 > 954.332 > 226.8 > 2 5 10 $$$$