5362482 -OEChem-04262414163D 54 58 0 1 0 0 0 0 0999 V2000 4.2662 3.5651 -1.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9584 -1.9523 -1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 -1.1707 0.2135 N 0 0 2 0 0 0 0 0 0 0 0 0 2.1372 -0.8845 -0.7097 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7187 -1.8135 0.4650 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4972 -1.1953 1.1727 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9327 -0.8090 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 -1.5514 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 -2.1297 1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4176 0.5441 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 0.1629 1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 -0.3900 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 -1.8586 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0689 -2.7374 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 1.0235 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9042 -0.8050 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 1.4305 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 2.3348 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 2.7335 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8765 3.1838 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0222 -1.0680 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 -0.2145 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6239 0.3010 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9462 0.0230 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7667 1.0985 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0889 0.8207 -1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4991 1.3584 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 -2.7825 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 -1.8704 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 -1.7943 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 -0.1149 -2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6918 -0.9522 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 -2.5019 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 -2.8329 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 -1.2339 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 -0.0318 2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 0.7359 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 0.6838 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 -0.5168 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9428 -0.9281 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2986 -2.3694 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 -3.7294 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9086 -2.8840 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 -1.4222 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9071 0.2509 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 1.1165 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 2.7010 2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0537 4.1956 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 3.0908 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 0.0989 2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6348 -0.3845 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0888 1.5139 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6587 1.0242 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3892 1.9788 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 49 1 0 0 0 0 2 21 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 28 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 14 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 5362482 > 0.8 > 1 17 12 16 6 5 3 11 13 14 10 4 7 9 8 2 15 > 30 1 -0.53 10 -0.14 11 0.14 12 0.27 15 -0.14 16 0.33 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 0.42 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.81 4 0.14 46 0.15 47 0.15 48 0.15 49 0.45 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.27 > 4.6 > 8 1 1 donor 1 2 acceptor 1 3 cation 6 10 15 17 18 19 20 rings 6 22 23 24 25 26 27 rings 6 3 4 5 6 7 12 rings 6 4 5 6 10 11 15 rings 6 4 5 8 9 13 14 rings > 27 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 0051D33200000001 > 80.6514 > 42.213 > 10498660 4 18129097995314323481 10675989 125 18339368577899905128 11089746 13 18336541630293003591 11405975 8 18411135844711226275 11421498 54 11097856259505463582 11578080 2 17897186790743445570 11595378 159 15502364604866886429 12166972 35 17775000133575281483 12616971 3 18059576859043194065 12633257 1 18272084955674157847 13004483 165 18124587579785292442 13590594 115 18264490572768233744 13878862 14 18263059086286447381 14848178 96 18410009983369327457 15081414 286 18334020522850162493 15163728 17 17753062866878371388 15183329 4 18131636651782740861 15238133 3 17417813898851879521 15840311 113 17917417736381099472 15849732 13 17561075878958665014 17349148 13 17203326668026942763 17844677 252 18409735041522690177 17868525 174 18263916640340421185 17980427 26 18115853235296694462 1813 80 18128818547773289854 20612939 158 18412829079489986601 20832881 197 18188491259583204266 21033648 144 18410002265502565981 21033648 29 17313376808721225901 21033650 10 15410074910325085147 21304303 172 17913493441884590954 21452121 103 18187639232544672512 21503847 285 18335138674566625585 22122407 14 18193006933186706857 22393880 68 17488183892437953637 23559900 14 17917714578160581415 2838139 119 18198621236166640652 3004659 81 18059856130053127387 3380486 77 18199476476109312802 345986 75 17827907430824821602 376196 1 18052258689768785736 44317340 157 18413107282355589431 46194498 28 18341899554269894101 474 4 18116997882476899125 495365 180 18334289885665222218 5104073 3 18260831518741426179 513532 50 16200144439418857888 5219985 9 18195240028212173642 57724786 102 18410300198831312777 5895379 119 17273433689370982257 633830 44 18335133220053520863 6823239 73 16153716383861496187 9658208 31 17385736810974247739 9841814 1 18335414626410917106 9971528 1 17560515097367706866 > 538.93 12.78 3.24 1.63 23.74 2.36 -0.04 3.39 1.82 -5.97 -0.06 -0.2 0.01 -0.84 > 1186.842 > 285.2 > 2 5 10 $$$$