4585 -OEChem-04262410383D 42 45 0 0 0 0 0 0 0999 V2000 0.6889 3.4660 -0.0262 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4223 -1.0249 0.0386 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2017 -1.6546 0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 -1.2381 0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 1.4601 -0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1076 -1.3676 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 -1.5757 -1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5933 -1.0174 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5173 -1.2212 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 -0.3954 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 0.9554 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6291 -1.3455 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 1.7346 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 -1.0443 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 1.8468 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 0.1877 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 3.1525 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 -2.2235 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 0.1989 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 4.2701 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 -2.1923 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 -0.9718 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 -0.8292 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -2.4393 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -2.6646 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -1.1822 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 -1.3716 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7239 0.0712 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6364 -0.1401 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9598 -1.7209 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0903 -1.8547 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8166 -0.2700 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1457 -1.7057 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6012 -2.2152 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3265 1.4848 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 -3.1987 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8735 1.1512 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8713 4.9078 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 3.8986 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 4.8867 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 -3.1173 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 -0.9241 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 34 1 0 0 0 0 5 13 2 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 4585 > 0.6 > 1 2 3 4 > 28 1 -0.24 10 0.2 11 0.01 12 0.27 13 0.58 14 0.1 15 -0.15 16 0.18 17 -0.04 18 -0.15 19 -0.15 2 -0.84 20 0.14 21 -0.15 22 -0.15 3 -0.81 34 0.4 35 0.15 36 0.15 37 0.15 4 -0.6 41 0.15 42 0.15 5 -0.63 6 0.37 7 0.37 8 0.27 9 0.27 > 2.4 > 9 1 2 cation 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 5 1 11 13 15 17 rings 6 14 16 18 19 21 22 rings 6 2 3 6 7 8 9 rings 7 4 5 10 11 13 14 16 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000011E900000001 > 83.0994 > 45.752 > 10411042 1 18410575088984764259 104564 63 18410856521032771092 10616163 171 18267867173304025478 10688039 33 18260268555560146269 10967382 1 18194402418909278344 1100329 8 18266180539330901297 11045515 52 18261386767412024325 11265709 11 18411419522678585940 11578080 2 17560213895658921633 116883 192 18411136917956872748 12236239 1 17774726458565511675 12293681 4 18260837015809026027 12422481 6 17985850154609024955 12553582 1 18339644537763307742 12788726 201 18334852779794345706 13004483 165 18340195332516169642 13009979 54 17702673301249834659 13052359 8 18048872987959806237 13134695 92 18266740362705795757 13140716 1 18193831536493977674 13544653 18 18335143102514578814 138480 1 15167981841144203532 14178342 30 18119794838816834946 14790565 3 17616542091072662268 14866123 147 18120656825309175019 15042514 8 18194684761274236488 15885798 251 18410857676521255627 15927050 60 17617098005869068091 16087824 20 18266459803148703205 17138139 8 17549777203046214693 17357779 13 18335972129807372980 17492 89 18266457595155665786 17980427 23 17489601064901376169 1813 80 18272103706963282766 18335252 114 18339065074536060831 18785283 64 17755866664367973021 200 152 18342172275897922734 20642791 13 18337390444389496720 20645477 70 18117834619204386179 21029758 11 18408603681942501843 21041028 32 18409733971543271805 21267235 1 18411706469998097806 21279426 13 18334568015468765653 21307412 95 17122841124405537174 21478907 32 18410572860149925733 21524375 3 17471297249456429624 21641784 216 18114480997724979724 221357 26 18334845148418143463 22182313 1 18266433538552905732 23175994 123 18334015025381096455 23402539 116 18413386518789740775 23557571 272 18271814458850081710 23558518 356 18117004281956993146 23559900 14 18264486367736372458 23598288 3 18195798579359155814 25147074 1 18042410132533193366 2748010 2 18340477894689285932 283562 15 18334857173535534666 2871803 45 18334013887315171778 3091708 16 9064592116860348480 3421961 26 18267584782945301921 350125 39 18412547600630077120 352729 6 17909547264234479028 46194498 28 17459464640425805639 5104073 3 18268138761698590130 5309563 4 18337958985979484979 59025328 239 17626908145201875525 6443956 14 18336264664335556580 68521 5 18410013199967126597 7164475 11 18409452445164045396 81228 2 18334288738961838136 9709674 26 17982730771375362118 > 436.68 9.17 4.19 0.88 0.85 5.58 0.02 -8.1 -0.07 -1.83 -0.1 -0.77 -0.37 -0.07 > 932.707 > 243.5 > 2 5 10 $$$$