431914 -OEChem-03292405293D 55 57 0 0 0 0 0 0 0999 V2000 -4.4452 -0.6150 -1.6067 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2708 -4.0004 1.6139 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 4.4253 -1.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7597 -3.3905 -0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 3.8702 0.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 0.0039 -0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 0.2262 0.7447 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0847 -1.0864 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7384 1.2559 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 -0.1561 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9686 -0.0114 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7523 -0.0378 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3521 0.7297 2.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0433 -0.4911 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1948 -2.0522 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8473 2.2601 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 0.8946 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 -1.3648 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 -0.4723 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3655 0.1202 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 0.7364 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 -1.5228 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1284 0.1865 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.6394 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2779 -0.7922 -1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3204 2.2462 2.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3620 -0.1125 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4342 -0.5940 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1520 -3.1954 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4553 3.5788 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8189 -1.5940 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 -0.6826 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1921 1.6602 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7473 1.0802 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0723 0.3589 2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 0.3283 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2215 -2.4886 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5561 -1.5122 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.4763 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4817 1.8433 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 1.8598 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 -2.2200 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 0.8937 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0728 1.5885 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 -2.4724 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1101 0.5682 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 -1.4522 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3425 -1.1670 -2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5804 2.6422 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0680 2.6081 3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2938 2.6633 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2759 0.0344 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4048 -0.8190 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8925 -4.7421 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9895 5.2813 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 29 1 0 0 0 0 2 54 1 0 0 0 0 3 30 1 0 0 0 0 3 55 1 0 0 0 0 4 29 2 0 0 0 0 5 30 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 23 2 0 0 0 0 12 20 1 0 0 0 0 13 26 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 25 2 0 0 0 0 15 29 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 30 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 20 24 2 3 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M CHG 1 7 1 M END > 431914 > 1 > 2 17 11 5 15 28 19 16 22 23 21 26 25 20 14 10 4 18 8 27 9 13 24 7 12 1 3 6 > 41 1 -0.08 10 0.1 11 0.33 12 0.33 13 0.51 14 0.04 15 0.06 16 0.06 17 -0.15 18 -0.15 19 0.03 2 -0.65 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.18 25 -0.15 27 -0.15 28 -0.15 29 0.66 3 -0.65 30 0.66 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 52 0.15 53 0.15 54 0.5 55 0.5 6 -0.84 7 -0.18 8 0.37 9 0.37 > 10 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 3 2 4 29 anion 3 3 5 30 anion 5 1 7 11 12 14 rings 6 10 17 18 19 21 22 rings 6 11 14 23 25 27 28 rings > 30 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0006972A00000002 > 80.843 > 50.933 > 10 15 17023460975021829108 10411042 1 18192708944202933326 10554248 39 18271232876632049470 11505856 67 16455755853766192204 12236239 1 18060701693687442327 13008946 282 18272075137606306032 13533116 47 18335421262272142704 13540713 5 18057870524287393550 13782708 43 17968091976046677662 14251764 18 18273213080110419446 15131766 46 18194677300906163700 15183329 4 17561090241128803441 15351339 4 17416972905707217608 15419008 91 17313370267449247741 1577012 14 17988646328716682229 20157964 124 18408320021233593468 20771845 65 18272366418509537962 21033648 29 17458334256900257253 21130935 74 18334297595685660003 21344244 78 18270385107024966368 23081809 10 18060419131751676741 23522609 53 17987257641020076137 249057 25 18059580161145246025 255183 451 18270124501326060214 34797466 226 16443071607806122430 3610482 184 17916586586640965965 397830 11 17459761512749684081 4073 2 18190180276852123650 4197921 191 18201721773204880937 4516262 110 18264768930174012548 58083652 198 18410291394111329033 9962374 69 18337098021858218254 > 587.8 25.77 3.86 1.48 19.67 1.92 -0.38 -3.4 -0.9 -15.67 -0.41 1.66 0.21 -4.25 > 1236.969 > 332.2 > 2 5 10 $$$$