44144038 -OEChem-04242422293D 42 45 0 1 0 0 0 0 0999 V2000 5.8176 -0.9804 -1.2257 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0178 -1.1324 1.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0060 -1.1822 -0.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7553 3.9438 1.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 0.7776 -1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 0.9709 -0.2198 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1532 -0.0837 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 2.1970 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 0.3952 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5225 0.5063 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 2.7520 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7099 1.8152 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6772 -0.4251 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9312 -0.0984 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 0.3660 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1944 -0.6098 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 -0.6383 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0909 -0.1572 -1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 -0.2522 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7013 -1.4865 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1639 -1.4927 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8041 -1.1404 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -2.3749 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8282 -2.2018 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 0.5324 -2.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 1.3013 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2256 -0.8875 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 -0.5455 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2176 1.9668 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 2.9805 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 2.2389 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 -0.0864 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 0.7507 -2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5389 -0.1815 -2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8949 -1.6359 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0400 -0.9562 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3385 -2.5699 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7963 -3.2007 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6657 -2.8931 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1685 1.4565 -3.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 0.2398 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6753 -0.2461 -3.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 11 2 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 31 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 16 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 17 2 0 0 0 0 17 18 1 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 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 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 44144038 > 0.8 > 1 37 17 15 19 29 31 26 35 27 6 18 4 7 20 36 25 28 5 16 24 22 11 34 9 13 2 21 14 32 30 8 23 12 3 33 10 > 32 1 -0.19 10 -0.17 11 0.49 12 -0.14 13 0.03 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.56 22 0.19 23 -0.15 24 -0.15 25 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.57 5 -0.36 6 0.14 7 0.14 8 0.06 9 -0.14 > 4.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 3 16 17 21 rings 6 13 19 20 22 23 24 rings 6 6 7 8 10 11 12 rings 6 9 14 15 16 17 18 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 02A195A600000001 > 77.5217 > 40.754 > 10319926 262 14189578572031206687 10622 236 17681539351992631194 10928967 22 18343010086705370631 11991303 11 17903641778871919837 12166972 35 18113622270426683220 12363563 72 18271800198978345064 12422481 6 16916790626181508581 12516196 113 18341890792357287786 12553582 1 18272362057946834646 12633257 1 15482660295233977523 12670546 177 16877660158400364623 12788726 201 18339081476077368554 12892183 10 13901899033766659085 13103583 49 18201170896915991835 13533116 47 18268989968244587625 13673619 4 18187087269618611401 13782708 43 18263920103155466279 13955234 65 18125998510437355281 14251764 30 18343305855359330151 14767858 380 18336277807879786676 14950920 106 18056780912796462659 15188451 53 16343406402540342503 15348495 7 13901899038077983503 15537594 2 18412260666069659302 17492 89 18124598587881177142 1813 80 17989213645961019941 18222031 100 18131342012335557479 19319366 153 18260263088320531578 19784866 140 18410015416391712906 200 152 18261674783629129664 20028762 73 17774432897635655831 20369508 70 18411693318275000392 20554085 129 12685371924170906796 20832881 197 18410006624978877793 21756936 100 12533049999049709146 21859007 373 15768670659405807513 2215653 11 18187351152604761967 22393880 68 16588296155611385055 22950370 63 18341335513225935139 235170 7 16588016883974236711 23522609 53 18119842229476020285 23559900 14 17603578656281401271 23598288 3 18124308307440424188 25222932 49 18126277777753214518 2838139 119 13334734613674351222 3004659 81 18040431062436163018 314173 85 17989197118894859248 314194 84 18410292531966569075 329604 57 18259984847094953002 3411729 13 17559665330068101648 3421961 26 18341606061832595585 345986 75 17918276454477511865 34797466 226 16515970362825812495 351380 3 18273214192280115343 3737641 26 17416694540128144134 439807 62 17894630336273431787 46194498 28 16950567726265691975 463206 1 18410288137930578251 465052 167 18272091621094318023 5104073 3 18201712921029397416 5281201 14 17240199915323570158 6058803 2 17830183411873386944 6669772 16 18121218938234862996 7064713 232 15697993063443923453 7495541 125 18335982055672128467 7970288 3 18343297037612584582 8863177 126 18263084486834032771 960060 61 18040996262957442687 9841814 1 18201433714006440968 > 483.74 13.29 2.68 1.73 8.59 1.93 0.87 -10.86 2.44 -1.83 -1.62 -0.38 0.2 -0.3 > 1070.245 > 260.3 > 2 5 10 $$$$