57345687 -OEChem-04252407123D 40 42 0 0 0 0 0 0 0999 V2000 -4.2767 1.9289 0.1927 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5998 1.3290 0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9621 2.8034 1.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 -2.4048 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 2.5423 -0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6206 -3.5160 -0.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 -3.6958 -0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -4.3708 -0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 2.7582 -1.2618 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 -1.0659 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 -1.3880 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -2.3050 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 1.3305 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 0.6526 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 -0.1449 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 -0.7885 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -0.1721 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4479 -1.5836 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 1.0532 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 0.4096 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8257 0.8483 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 -0.5633 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9505 2.8402 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 3.5026 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 -0.3475 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 -1.4955 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 0.0088 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 -2.5162 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 1.7353 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 0.5786 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 1.7815 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3707 -0.7342 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4569 2.8791 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 2.1009 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 3.8164 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0776 3.0729 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 3.8600 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 4.3885 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6172 2.6782 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 3.6843 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 57345687 > 0.8 > 1 3 7 9 6 8 2 4 5 > 33 1 1.45 10 0.05 11 -0.02 12 0.13 13 0.1 14 -0.01 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.37 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 39 0.42 4 0.59 40 0.42 5 -0.84 6 -0.34 7 -0.42 9 -0.98 > 4 > 8 1 2 acceptor 1 3 acceptor 1 5 cation 1 9 donor 3 4 6 12 cation 5 4 6 7 8 12 rings 6 10 13 15 16 19 20 rings 6 11 14 17 18 21 22 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036B069700000001 > 70.6397 > 40.614 > 10411042 1 17474108696399642371 10498660 4 18201164337852551624 10670039 82 18191035693083913324 10937287 8 18411422838224825680 11135609 187 18337938083338844309 11135609 201 18129670814933695697 11370993 70 18410569604332444500 11477941 20 16830389156057751916 11640471 11 18042402620160515574 12107183 9 18335688474079435808 12173636 292 18267581488721249214 12403260 363 18339063973875036642 12788726 201 18053091015349023775 13134695 92 17688030812523212343 13140716 1 18335702715157286890 13583140 156 17533782594579639275 13590594 115 17474117496533671163 138480 1 17906172849931804418 13955234 65 18193283996693667867 13965767 371 18114174220747514556 14251764 75 18341346542977264985 14739800 52 17838034251166263648 14767858 380 18125702725188549847 14790565 3 18339931523257152737 14848178 96 18413106130482070977 15081414 286 17980484455839573550 15163728 17 18339940297653636444 17134986 127 18410582760107591406 17980427 23 18054198000309591482 19784866 34 18413388739641020401 20510252 161 17981052121767462130 20715895 44 18192418680969111829 21860390 5 17840022936259850079 21864079 5 18410577313756386796 22149856 69 18272378526053948859 22950370 63 9150900511180870264 23558518 356 18336259132613793666 23559900 14 18198058084238713882 245318 6 17823713038292740789 283562 15 18268427022338882539 394222 165 18261103076105972122 469060 322 17615709747827083762 474 4 18337953394189846411 49207404 50 18189076230192265211 5048184 11 18411422838219654864 57124632 79 18338790109458711136 6034566 193 18192169280618257257 6328613 192 18263087760015785132 633830 44 18272651225178064589 6443956 14 17905046954488838190 7064713 232 18264483052481231276 7364860 26 18125439709190213122 7808743 9 18193841680927629912 84936 182 18271805687767032720 9981440 41 18337388352381935970 > 456.13 9.48 4.95 1.06 2.16 2.79 -0.04 -12.47 0.71 -0.9 -0.36 -0.36 -0.64 -0.62 > 977.472 > 254.4 > 2 5 10 $$$$