56656255 -OEChem-05102419353D 48 52 0 0 0 0 0 0 0999 V2000 -3.9233 2.8165 -0.1152 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0707 0.0767 0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 0.8079 0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 3.2181 -0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 4.1684 -0.1187 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 -0.1866 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 0.4044 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 1.8087 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 2.0274 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0262 -1.5954 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 0.6229 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8386 -0.3581 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 2.9404 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7109 1.1621 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 -0.0995 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4276 -2.4491 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -2.0950 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 -0.7642 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4503 -0.6913 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 4.2302 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0934 0.9789 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 -0.2827 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -3.8027 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 -3.4484 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7218 0.2566 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5926 -1.5034 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6332 -1.4305 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 -4.3022 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2043 -1.8366 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6481 -0.6733 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 1.7202 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 -0.5123 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 -2.0805 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 -1.4527 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9504 -0.5071 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0184 -0.3822 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 5.2284 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6753 1.3993 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3915 -0.8507 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 -4.4661 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 -3.8382 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0381 -1.8182 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1096 -1.6899 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9034 -5.3558 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1254 -2.4119 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7267 -0.7185 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -0.1733 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2820 -1.7056 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 25 1 0 0 0 0 2 30 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 20 2 0 0 0 0 5 13 2 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 14 21 1 0 0 0 0 14 31 1 0 0 0 0 15 22 2 0 0 0 0 15 32 1 0 0 0 0 16 23 1 0 0 0 0 16 33 1 0 0 0 0 17 24 2 0 0 0 0 17 34 1 0 0 0 0 18 26 1 0 0 0 0 18 35 1 0 0 0 0 19 27 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 28 2 0 0 0 0 23 40 1 0 0 0 0 24 28 1 0 0 0 0 24 41 1 0 0 0 0 26 29 2 0 0 0 0 26 42 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 56656255 > 0.8 > 1 2 > 44 1 -0.18 10 0.05 11 -0.02 12 0.05 13 0.49 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.47 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.33 30 0.28 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 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 6 -0.2 7 -0.05 9 0.11 > 4 > 9 1 2 acceptor 1 3 cation 1 5 acceptor 3 4 5 20 cation 5 3 6 7 8 9 rings 6 10 16 17 23 24 28 rings 6 11 14 15 21 22 25 rings 6 12 18 19 26 27 29 rings 6 4 5 8 9 13 20 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0360817F00000001 > 115.3586 > 45.79 > 10162869 55 8790614724270038663 10190108 129 18266199300111430547 10411042 1 18338518650725679085 10906281 52 18125169487502266372 10930396 42 18051097537034109504 1100329 8 18122057878085342139 11007060 377 18410301328781862240 11227688 84 18338505426638062863 12788726 201 18407759248981351322 12930653 34 18338238146010261063 13140716 1 18048036569376014035 13911987 19 18189336930027017455 13965767 371 17411101320635874145 14117953 113 18341049701223961743 14790565 3 18410018770614322465 14955137 171 18264214788660061651 15324884 4 17390773820370870245 15420108 30 18059304149989538331 15439362 3 17906448084960084701 15927050 60 18051975818711367309 16752209 62 18408037416527477128 17980427 23 17604163561522493564 1813 80 18199764668319506773 19311894 1 18197770205640397303 19591789 44 18411416223990721808 20028762 73 17984424302655955679 20600515 1 18127703822822439400 20642791 178 17974848364100312578 20775438 99 17047920882729435759 20905425 154 18268433421180471934 21033648 29 18201706380015952920 21796203 349 17903113171107167625 23559900 14 17692236444388497306 266924 87 18337384924971334734 283562 15 18411420587719946072 3178227 256 18191597543620366331 3383291 50 18408600341318776570 34934 24 18338235939009292857 404807 14 15333545482206558958 469060 322 18337126604369480913 5265222 85 18339374020034133622 59755656 215 18409728426566504023 > 598.44 10.09 5.22 1.14 9.01 0.97 0.07 -1.57 -0.99 -2.72 0.01 -0.03 -0.6 0.28 > 1343.872 > 317.7 > 2 5 10 $$$$