2980954 -OEChem-04252408003D 51 54 0 0 0 0 0 0 0999 V2000 6.6011 1.8492 1.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3777 0.1181 -0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0874 -2.3171 0.7975 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6489 1.1835 -0.8650 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.7126 2.2059 -1.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8232 0.4622 0.3883 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 0.7862 0.5486 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7509 -0.1340 0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3868 1.1789 -0.7686 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7165 -0.6885 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 1.7712 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -0.2449 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7831 1.6095 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 0.3147 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 0.9883 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 1.3643 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -0.8912 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9797 0.1131 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 1.2162 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 -1.0393 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 0.0142 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3799 0.4785 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4296 -1.0756 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2382 -0.3518 -2.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2877 -1.9061 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6923 -1.5442 -1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5298 -1.2575 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9816 -1.0785 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9878 -1.9396 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1562 -1.2158 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7318 0.0299 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8325 -1.1922 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 -1.4117 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 2.3206 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 2.3632 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7383 -1.1150 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 0.1909 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2326 2.5915 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6709 1.1156 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 2.3105 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3848 -1.7281 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3684 2.0444 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 -1.9987 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0310 1.4051 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1198 -1.3665 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2536 0.6817 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5527 -0.0702 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6408 -2.8347 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3603 -2.1908 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9268 -2.9574 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1781 -1.5652 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 28 1 0 0 0 0 2 31 1 0 0 0 0 3 27 2 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 21 1 0 0 0 0 8 27 1 0 0 0 0 8 46 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 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 M CHG 2 4 -1 9 1 M END > 2980954 > 1 > 1 6 9 3 10 5 11 13 4 7 12 14 8 2 > 43 1 -0.57 10 0.37 11 0.37 12 0.3 13 0.3 14 0.1 15 0.54 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.28 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.71 28 0.05 29 -0.15 3 -0.57 30 -0.15 31 0.22 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.52 50 0.15 51 0.15 6 -0.84 7 -0.66 8 -0.55 9 0.96 > 8.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 8 donor 5 2 28 29 30 31 rings 6 14 16 17 19 20 21 rings 6 18 22 23 24 25 26 rings 6 6 7 10 11 12 13 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 002D7C5A00000001 > 97.2776 > 60.989 > 10 15 10447928365564572494 10029044 110 16081943671601077876 10533779 47 17988373649305999891 106641 1 10303809882420573679 10666366 153 18343304751900511396 10669705 176 18410009906070452669 10674148 151 18113330929609673392 11135926 11 16845578617443272807 11181472 205 16515957060911222044 11408170 132 18187369852681716884 12089408 11 15502369037457628355 12758862 11 18341045302982466993 13383665 225 17822867368190825492 13560911 43 10159700179224586502 13617811 41 17603304861107175044 13885169 127 18410854352649364633 13974486 27 18188493592136543125 14117953 113 18410294717851260759 14202775 3 18272091664915111303 14216079 64 18202568376284539246 14251764 18 14273450375180249615 14294032 229 17532086107962477757 14400156 413 17916859240325751832 14428016 248 16298391253515503341 14617042 71 13407090227715800646 14856354 85 16515965960948921563 150020 25 18413671318002189946 15131766 46 16555914623768024296 15247644 1 15913609467168123591 15301273 46 18413387648518854136 15461852 350 18186524319570452383 15510794 2 18341891901329294552 15980000 95 16443063906935133989 16087824 20 18261106324214700797 1754908 1 10663822983282583535 17686467 74 10159694695094323595 19301679 30 16558204705162365248 19315958 150 18129659841782929360 20105231 36 18260271871444132947 20156587 128 17458349599188245614 20771845 140 14476964446650270622 21095123 145 15936700333055073961 21150785 3 16153425065125711198 21267235 1 18342742922959921568 21792934 111 18201992236666030656 21792938 131 18263357007194464882 21792961 116 17917993832570205817 22224240 67 11167945757751744756 232437 2 18413390951945108915 23576562 1 16589444187569217303 249057 25 15338568235530670187 249057 3 17775283893295206286 28498 318 18272370875751849274 3092352 35 16298385772989677187 335352 9 18259981587958301087 3552219 110 14345790522421675263 3711267 37 14634871933384613903 439807 62 18408042888970258170 4625314 4 18343020029443137109 58083652 198 17417815075403894128 6081469 158 18344148081355701700 9663363 56 18131631180806678538 9831232 110 18341337760158963062 > 588.69 34.05 2.01 1.18 17.12 0.01 0.32 -5.63 11.83 0.44 -0.2 -1.98 0.15 3.33 > 1281.292 > 317.9 > 2 5 10 $$$$