163844 -OEChem-03282421483D 42 45 0 0 0 0 0 0 0999 V2000 -0.8281 2.7572 -0.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2353 -1.1546 -0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -0.5550 0.2753 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 0.3963 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 1.9531 0.0822 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 -0.3445 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 -1.8003 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 -2.4487 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.1617 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5865 -0.6956 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 0.2254 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 0.6160 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 0.1354 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 1.4893 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 1.6676 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1598 2.3750 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 0.0026 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2488 0.9536 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 -1.3428 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5886 0.5659 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 -1.7304 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9280 -0.7761 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2067 -0.1278 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4406 -1.9175 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 -2.3506 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5779 -3.5362 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2928 -2.1541 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6201 -2.5220 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6873 -2.7514 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2278 -0.3440 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6824 -0.6450 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7118 1.1392 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2735 -0.2227 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 -1.4712 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 3.4359 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0376 2.0078 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8472 -2.1219 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3151 1.3578 -0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1866 -2.7770 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0994 0.3474 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1917 0.6004 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1912 -0.6068 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 34 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 12 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 163844 > 0.6 > 1 6 3 5 2 4 > 26 1 -0.57 11 0.14 12 0.17 13 0.1 14 0.09 15 0.54 16 0.16 17 0.12 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.28 3 -0.52 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.16 5 -0.62 6 -0.14 7 0.14 > 3 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 acceptor 5 3 4 13 14 15 rings 6 17 18 19 20 21 22 rings 6 5 6 12 13 14 16 rings 7 6 7 8 9 10 11 12 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0002800400000001 > 87.7495 > 40.706 > 10411042 1 18267021649152591338 11963148 33 18409160026833392650 12107183 9 17982176608772009057 12236239 1 17989489645397279449 12516196 113 18272367572626567225 12553582 1 18339065043427096142 12596602 18 16558463196798884659 13402501 40 18409450275773518159 13533116 47 18202282528255804497 13685833 64 18409171008842215619 13862211 1 18335136471354034394 14341114 176 18410015463937007627 14617045 38 18334860510783340507 15183329 4 18335979792888793827 15196674 1 18410291393805185337 15352361 1 18410293596806747618 15475509 35 14692309291707197172 15927050 60 17838614819143558508 17492 89 17978228262823457806 17844677 252 18413113844332843009 1813 80 17530684303339634020 19141452 34 18272649090943750295 200 152 18201999927934306680 20028762 73 18201717340546086862 20645477 70 18409164424298472686 21130935 74 18201440320114697419 21267235 1 18409454691326354971 21279426 13 18335130944084734365 21307412 95 17336757712800688734 21478907 32 18338798905562477576 22079108 93 9511458913986042873 221357 26 18408319978004235125 221490 88 18335427927618482594 2215653 11 18409442583993110191 23522609 53 18123785047354359280 23559900 14 18337667620156639801 239999 70 18411419518895594282 2871803 45 18261392230826786810 29717793 49 18272653458719430693 3004659 81 18187363229197963432 335352 9 18409448106756459551 3421961 26 18413387653045897584 3545911 37 18408321112023268337 3633792 109 18412539887153312217 4073 2 18114466780808203515 4214541 1 18410292493501578849 4325135 7 18260270755000003446 46194498 28 17676488384262428268 465052 167 18272937119818898310 5104073 3 18200305512260638456 59755656 215 18260264136028398275 8863177 126 17896334678138859179 9709674 26 18262802994091701923 > 446.65 14.76 2.52 0.7 14.03 0.4 0.01 -6.83 1.38 -2.05 0.21 -0.32 -0.1 0.62 > 981.114 > 238.5 > 2 5 10 $$$$