60193476 -OEChem-04262421013D 52 55 0 1 0 0 0 0 0999 V2000 -5.7098 -2.8019 1.5071 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4533 2.8485 1.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1027 0.3668 0.4096 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9829 2.0594 -0.2056 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0650 -1.8800 -0.5252 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 0.4530 -0.0547 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2506 0.7590 0.4316 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6720 1.0006 -1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 -1.0165 0.0502 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8489 2.2738 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2559 -0.3242 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7127 -1.5819 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3355 -1.4377 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 3.0350 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -0.1037 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 -2.5540 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 -1.0867 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 -2.3100 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2474 4.3972 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -0.8345 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 -0.6224 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0305 -0.3700 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 0.1196 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 -0.6124 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 0.3669 1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2399 -0.3651 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7674 0.1246 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9043 0.0968 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3896 1.0652 0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2197 0.8681 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6794 1.1975 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1845 0.3098 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0048 -1.1814 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 2.4737 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4936 3.1367 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3322 -2.8172 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1475 -0.8478 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4428 -1.3238 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 0.8397 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 -3.5219 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 -3.0874 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2433 4.8274 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 4.3307 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 5.0600 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8745 -3.0487 2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 0.3138 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 -0.9940 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3320 0.7485 2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8352 -0.5751 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9381 0.3454 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6255 0.7364 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8876 -0.9667 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 45 1 0 0 0 0 2 14 2 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 3 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 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 60193476 > 0.8 > 1 2 3 > 35 1 -0.68 10 0.3 11 -0.14 12 0.1 13 0.28 14 0.57 15 -0.15 16 -0.15 17 0.07 18 -0.15 19 0.06 2 -0.57 20 -0.07 21 -0.07 22 0.07 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.28 3 -0.36 36 0.4 39 0.15 4 -0.66 40 0.15 41 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 7 0.44 9 0.37 > 4 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 5 4 6 7 8 10 rings 6 11 12 15 16 17 18 rings 6 22 23 24 25 26 27 rings 6 5 6 7 9 11 12 rings > 28 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967AC400000001 > 87.3845 > 50.98 > 10 15 18409728495697443882 100830 39 18411697643934996644 10290309 65 18271808960633254990 10411042 1 18123747827916741687 10669705 176 18411139096639162460 10670039 82 18341611482629760400 10730089 173 18412262831191514510 11059845 2 17543602277188145704 11315181 36 17022622000547282383 12107183 9 17614271174838759586 12166972 35 17604152635183721188 12236239 1 17822006498152611194 12596602 18 17749102284139583578 13073987 5 18336264553479153834 13402501 40 17989201555896827920 13540713 4 18195540199023268479 13631057 29 18040715900815423763 13726171 33 18269276751047386241 13974486 27 18270967959900392136 14856354 85 18262804093609169367 15183329 4 17775283842541815970 15419008 47 18060136553090301680 17093844 174 9655574097846319206 18336668 15 18114183055284584085 18608769 82 18341054107301692578 19611394 137 18117288149098911906 20771845 35 17690284129230805467 21033648 29 17988627584999335664 21315759 40 17022902372255604730 21792961 116 17704077262477990678 22122407 14 16298677096553472124 22956985 138 17322408446377376051 23198884 109 15410890777775065751 23523788 1 12605441930548091117 23559900 14 17775279496040096434 24771293 8 18200882778136960081 25019877 29 17060068094288725167 3545911 37 18060138752361203434 445580 37 18410297995760756836 469060 322 18337411382497399289 5104073 3 18337674092198160307 5372103 7 17026259022326046885 58902169 19 12967128337783426866 59755656 520 15123511419222901295 9981440 41 18263363595135739019 > 548.66 19.71 3.36 1.25 45.76 3.17 0.16 -0.89 0.77 -7.02 0 -0.36 -0.02 1.66 > 1189.005 > 299.7 > 2 5 10 $$$$