10895017 -OEChem-04192421543D 61 66 0 1 0 0 0 0 0999 V2000 -1.0113 -3.1530 0.7447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6057 2.4218 -1.3508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9394 -0.3986 0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5892 0.7287 -2.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 1.0036 0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 -1.6331 -0.5795 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6868 0.4681 1.6285 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7848 -1.0346 -0.2022 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3282 0.0242 -1.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4793 -0.1098 1.0167 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7386 0.4827 -0.6401 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4369 0.9179 0.2821 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7229 -2.2172 -0.0584 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5088 -1.8111 -0.5668 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1998 1.0881 -1.1281 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5388 1.2266 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6820 -0.7649 -0.4455 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1033 -1.8749 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 0.2574 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 -3.0566 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 -1.0821 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 1.4319 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 1.2304 2.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 0.9532 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0467 -1.7061 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 1.6151 3.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 3.3309 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 0.3167 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 -1.0082 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2449 2.3531 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 -0.3844 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 -0.6639 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5411 1.8314 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 -2.6952 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4591 -2.1147 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 0.8408 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 2.2272 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5281 1.3897 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 -1.2200 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 -2.7621 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 -1.6111 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 -3.9705 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 -3.0003 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8648 2.3415 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4184 1.7491 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8003 0.6137 3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8142 2.1349 2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 1.9830 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 -2.7368 -0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 0.0423 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0370 1.3211 -3.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 2.4126 3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 0.7549 3.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 1.9933 4.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 3.5783 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 4.2606 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 2.9545 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1428 -1.0053 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 2.4139 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7481 2.9827 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2614 2.7432 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 17 1 0 0 0 0 3 50 1 0 0 0 0 4 22 1 0 0 0 0 4 51 1 0 0 0 0 5 28 1 0 0 0 0 5 30 1 0 0 0 0 6 29 1 0 0 0 0 6 58 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 24 2 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 10895017 > 0.8 > 1 > 30 1 -0.56 10 0.27 12 0.14 13 0.28 14 0.14 15 0.28 16 0.27 17 0.28 19 -0.14 2 -0.56 20 0.28 21 -0.14 22 0.28 23 0.27 24 -0.15 25 -0.15 27 0.28 28 0.08 29 0.08 3 -0.68 30 0.28 4 -0.68 48 0.15 49 0.15 5 -0.36 50 0.4 51 0.4 58 0.45 6 -0.53 7 -0.81 > 5.4 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 cation 5 1 8 13 14 20 rings 6 19 21 24 25 28 29 rings 6 8 9 11 13 17 18 rings 8 7 8 9 10 11 12 15 16 rings 8 8 9 10 12 14 15 19 21 rings > 30 > 8 > 1 > 0 > 0 > 0 > 1 > 9 > 00A63EA900000001 > 140.1123 > 72.714 > 10498660 4 18260822675150179086 10863032 1 18042111073475238719 10948715 1 17896025569051966719 11112241 14 16770683338085415088 11315181 36 18202846544342426658 12035758 1 18187930629001267409 12236239 1 17846779598637438085 12403259 415 18334573525426431686 12592029 89 18113613452437299091 12633257 1 18270409265830968418 12969540 114 18042384890055425092 13140716 1 18335701572648539314 13224815 77 18412263930850874286 14142880 1 18341618087914947985 14787075 74 18059852913259785875 14790565 3 18263924332669904157 15840311 113 17986973872915561681 16945 1 17902220123126343167 17349148 13 18202279178513785066 17980427 23 17917163753126618393 200 152 17703782613528418830 20691752 17 18120681074694709710 21033648 144 18413106169832557052 21033648 29 18113333090189290892 21033650 10 16806167636071822756 22182313 1 18407759252728056278 23419403 2 17914034650460280659 23559900 14 18411975837704509662 2748010 2 18408604772711454750 3380486 145 18187937217186193660 350125 39 18263364866377226741 4340502 62 18054817030299200809 469060 322 17822869683141436763 5104073 3 18411419518943100378 9981440 41 17751632156972969834 > 577.19 8.57 3.1 2.08 9.66 0.45 -1.14 -1.1 0.37 0.64 -0.11 -2.87 -1.79 0.27 > 1288.613 > 304.6 > 2 5 10 $$$$