12286409 -OEChem-05112414423D 41 44 0 0 0 0 0 0 0999 V2000 -1.9705 -0.4770 -1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 1.1225 0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 0.1980 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 1.3816 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 -0.2179 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 -0.8097 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 0.0032 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 -0.8471 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 2.7234 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6826 2.1083 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 -0.3395 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 3.6770 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 3.3712 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 -1.3739 -1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1492 -0.9222 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9445 -0.5134 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 -1.9810 -1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3979 -1.5291 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 -2.0584 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 -0.3588 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6946 -0.8207 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 -0.5209 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0721 -0.9827 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6607 -0.8328 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 -1.8575 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -0.8166 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 0.9170 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 2.9699 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 1.8307 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 4.7041 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 4.1698 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 -1.3208 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 -0.5139 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2295 -2.3930 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 -1.5894 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 -2.5309 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9193 -0.1201 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2568 -0.9418 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3311 -0.4052 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6866 -1.2257 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7333 -0.9592 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 12286409 > 0.8 > 2 25 33 26 35 24 29 36 23 32 22 44 37 21 27 11 20 43 28 12 42 45 18 39 17 41 38 19 40 16 5 31 34 4 7 3 15 30 9 13 10 8 1 6 14 > 39 1 -0.57 10 -0.18 11 0.42 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 28 0.15 29 0.15 3 -0.18 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 0.15 4 -0.2 40 0.15 41 0.15 5 -0.2 6 -0.15 7 0.24 8 0.05 9 -0.11 > 4 > 6 1 1 acceptor 1 2 cation 5 2 3 4 5 6 rings 6 16 20 21 22 23 24 rings 6 2 4 9 10 12 13 rings 6 8 14 15 17 18 19 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00BB79C900000002 > 65.8241 > 30.548 > 10 15 13110953245393025875 10411042 1 18336828594163974544 10670039 82 15357686453894918983 10673678 19 17098074994235666436 11265709 11 18410856530007762648 11578080 2 17169851091715849878 12107183 9 18270691853346763641 12166972 35 18202001040557644649 12236239 1 17989488532990395371 12422481 6 17632021831964116829 12516196 113 18410009927513406906 12553582 1 18337665330770675026 12596602 18 16128653046440406307 12616971 3 18201445805019529715 12730499 353 18044665436396847921 13009979 54 18131362886093316817 13533116 47 18131350838667489592 13540713 4 17679315310245858315 13590594 115 18409733928689233241 13673619 4 17967255295590783807 13685833 64 18408887334657750107 13782708 43 17822014263506620395 13862211 1 18409445847873232850 14170010 4 18337105765393726008 14347329 18 15792277216882271423 14528608 73 11963391855887499083 14556957 393 17825134565836709692 14739800 52 16987710388820236393 14863182 85 16702031880524812302 15021287 119 18341898485303078193 15081414 286 18115589391213650717 1577012 14 18059863913356683721 17844677 252 18334857230171761149 17980427 23 13685714157051675321 1813 80 18342745078832920766 18222031 100 18412826867698010202 20028762 73 18201719552601891799 20554085 129 17914048970425656376 20612939 158 18336828684189489085 20645477 70 18336828692584128019 20832881 197 18187082836764040889 21033648 29 17386552683552398693 21267235 1 18411423890497101035 2132832 1 18272658934755858545 21365058 113 18114190730401490325 21641784 216 17750247910804992740 221357 26 18260261950042830829 22182313 1 18191562255831692276 2303208 19 17531253902588153723 23536364 44 18115579336430849573 23559900 14 18335700606707789203 23569943 247 17983865484049980011 24771293 8 18271800263988540912 25147074 1 18268730375499327584 3004659 81 17845946211504296709 314173 85 18341331106663433322 340366 18 18341046414830532583 46194498 28 17676767668874474244 5104073 3 18058734740410734867 5281201 14 18259979410009345309 56616090 89 18271520906135184664 5969126 39 18338797802404332812 6823239 73 16515683385827262253 7471813 234 18342738524481303137 7495541 125 17967535691919169627 7970288 3 18338515244632620706 8863177 126 17896052099297479139 9658208 31 16733266862976588475 9663363 56 18409159987861214530 9841814 1 18187917404886861392 9971528 1 18342733048344928457 > 483.06 14.83 3.06 1.24 14.22 4.09 0.06 -12.61 0.29 -4.34 0.64 0.35 -0.48 -0.31 > 1078.033 > 256.5 > 2 5 10 $$$$