67895525 -OEChem-04242415523D 34 37 0 0 0 0 0 0 0999 V2000 1.1281 2.2150 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 -2.9531 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -1.3697 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4653 -0.0734 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 0.2190 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 0.6447 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 -0.5832 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 -0.7024 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 1.0343 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 -0.8580 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 0.8288 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2278 -1.7716 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6876 1.7933 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 1.6404 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6067 -1.0510 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 -1.6368 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0556 1.1064 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 1.2875 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5845 -0.0554 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4820 -1.3067 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9268 0.0806 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 -1.9022 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 -2.1339 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 2.2972 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 2.8533 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 2.6948 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -2.0907 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 -2.6773 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4040 2.1334 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 2.0608 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6358 -0.3281 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2462 -2.0767 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9960 0.2636 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 3 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 29 1 0 0 0 0 18 22 2 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > 67895525 > 0.6 > 1 > 32 1 -0.57 10 0.47 11 -0.15 13 0.54 14 -0.05 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.37 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.54 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.6 5 0.12 6 0.1 7 0.09 9 0.09 > 0.4 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 6 3 5 7 9 10 13 rings 6 4 6 8 11 12 14 rings 6 7 9 15 16 19 20 rings 6 8 12 17 18 21 22 rings > 22 > 0 > 0 > 0 > 1 > 0 > 1 > 12 > 040C00E500000001 > 77.8134 > 45.722 > 10 15 18339069506552348960 10411042 1 17978510833190902190 10595046 47 18411699893954209465 10616163 171 18340770446239317319 10835480 77 18409158901329895557 10906281 52 18261975005900762496 11135609 12 17677912299703250883 11578080 2 17024856074861957439 11963148 33 18335696195450530122 12107183 9 17691972557444925281 12236239 1 17989488515330296067 12516196 113 18202843270590903753 12596602 18 17346601906206504755 12788726 201 17274547512314903489 13167823 11 18413387631344240207 13402501 40 18408323302050426955 14251764 18 18259699017770211184 14341114 176 18411143532559715499 14528608 73 18411420639512475334 14790565 3 18338803432658578100 15196674 1 18410573985156745381 15927050 60 17550668159382738900 17349148 13 18040716978181885864 17492 89 18267866077486491318 17834072 33 18412262843664979239 17844677 252 18341058414778759273 17857418 61 18410570687007042403 1813 80 17095527274952574509 18681886 176 18339358673541101752 200 152 18201718461932554921 20645477 70 18271810081919762982 21033648 29 17059757936992332025 21267235 1 18411989043958506238 21421861 104 17897158023089479098 21709351 56 18334288790469479237 221490 88 18335989765317708035 23402539 116 18410289237873858853 23559900 14 18338791316856386657 239999 70 18272939306479387494 2871803 45 18407759227137418298 3004659 81 18333450924497486256 335352 9 18410856563955882302 33824 294 18409166597963576082 34797466 226 16988569043377737572 34934 24 18412259536550964191 350125 39 18411419526799954029 3545911 37 18410012135147611445 4073 2 18041285455748038443 4214541 1 18410573964178053889 42630746 31 18341895186683896334 4325135 7 18409730672654811383 474 4 17967539003597281268 5104073 3 18411136918004157961 5283173 99 18041831810544082813 542803 24 17531248369836689877 59755656 215 18409169900508590254 67856867 119 18262521523394296797 7495541 125 17846212297528880744 77779 3 18411138009221223339 9709674 26 18408892823415133091 > 431.05 13.54 2.23 0.6 4.27 0.48 0 0.3 0.01 -0.73 0 0.01 0 0 > 976.132 > 221.9 > 2 5 10 $$$$