54697918 -OEChem-04192418243D 37 41 0 0 0 0 0 0 0999 V2000 -2.0487 2.5405 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -2.1063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 -0.4612 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 0.8818 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 1.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 -1.1828 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 -0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 1.9230 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 -0.9098 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 0.1830 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 1.4980 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 2.3721 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 3.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 -2.5664 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 -0.7255 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 3.4435 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 -0.2372 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6484 -3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7029 -2.1009 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 -0.4355 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 -0.4365 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9009 -0.8331 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9004 -0.8341 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5691 -1.0324 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 2.5649 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 4.0814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 -3.2914 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2914 -0.0292 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 4.4621 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8567 -4.0734 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7271 -2.4637 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 -0.2845 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -0.2864 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 2.1848 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 -0.9876 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4208 -0.9893 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 -1.3419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 34 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 54697918 > 0.6 > 1 > 35 1 -0.53 10 -0.01 11 0.05 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.03 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.29 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 35 0.15 36 0.15 37 0.15 4 -0.15 6 -0.15 8 0.03 9 0.56 > 1 > 7 1 1 donor 1 2 acceptor 5 3 4 5 6 7 rings 6 17 20 21 22 23 24 rings 6 3 4 8 9 10 11 rings 6 4 5 8 12 13 16 rings 6 6 7 14 15 18 19 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03429FBE00000001 > 74.7313 > 35.835 > 10411042 1 18338798888688621866 10622 236 17700950358113710807 10967382 1 18410575128240609764 1100329 8 18338514256942668738 12107183 9 18198636432551731665 12236239 1 17846502582385419695 12403259 226 18335415738295730589 12553582 1 18411980235191871150 13009979 54 17917441869090153226 13140716 1 17979916334745417648 13533116 47 18270963565735982291 13544653 18 18335986384962207159 138480 1 18410856572957688832 13862211 1 18410570661127020994 13955234 65 18268992162160908544 14739800 52 16844722178645595592 14767858 380 18263099790081460062 14790565 3 17615699865223580860 15042514 8 17906173945385776906 15196674 1 18410855417310559012 15927050 60 17908707572880352046 16945 1 18338517546665804932 17349148 13 17989210351984795967 17357779 13 18261100847133619333 17818456 19 17559411166740797417 1813 80 18200888274418264863 18222031 100 18342167843628777842 19591789 44 18338237055326210938 200 152 18343297055208353419 20028762 73 18202278126120925247 20645477 70 18262510506945002845 20739085 24 18337128812072412641 21033648 29 17676475186323461613 21267235 1 18339649949607002814 21279426 13 18262230020254161669 21641784 216 17970086482213856156 221357 26 18334847300017274237 221490 88 18408323267675085125 22182313 1 18262777632294183188 22393880 68 17895461597329215723 2334 1 17617940670046861120 23402539 116 18270113509318001454 23559900 14 18336542819291861552 25147074 1 18270135542548021017 2748010 2 18267011774416018988 3091708 16 9213195507506472440 312423 11 18339935843608902997 314194 84 18411703192220515675 3421961 26 18410856576935891912 345986 75 17988928846753222569 34797466 226 16371295536189914319 350125 39 18411142411194001817 3886686 26 11157619020380876316 46194498 28 17531248404417897111 474 4 18196089069561722473 5104073 3 18196928877887276274 59755656 215 18337673122316116836 602551 16 15123223403327068333 6669772 16 18124322855439259228 7364860 26 18339360868089931264 7471813 234 18272921722255581845 7970288 3 18338794503195339878 8863177 126 17969517063924181363 9709674 26 18334858342103891763 9981440 41 17475783729122755912 > 477.19 10 3.6 0.86 8.72 1.9 0 -6.35 0 -4.41 0 1.07 -0.15 0 > 1103.698 > 244.3 > 2 5 10 $$$$