6917970 -OEChem-05092401313D 45 48 0 1 0 0 0 0 0999 V2000 4.6377 -1.3892 -0.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9264 0.0410 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5472 2.2252 1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0883 0.9252 -0.3666 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 -1.2698 -0.2590 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.2406 -0.1098 0.4292 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4269 1.1688 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 -2.5098 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 -0.0597 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 -1.4086 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7447 -2.4232 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 -1.1777 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 1.0938 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 -0.1454 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 1.0701 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -0.1970 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 -1.1254 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 2.2601 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8776 1.1089 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5693 0.0147 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 0.9702 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0796 2.1972 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 -1.7913 1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4678 0.5316 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -0.1829 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 2.0324 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 1.3629 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4227 -2.6939 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1642 -3.3689 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -2.2104 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -1.6921 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3166 -3.3108 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 -2.4243 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 1.9319 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4157 -1.9833 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 3.2236 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 3.1142 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5014 2.0678 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4307 1.8272 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4237 -2.7977 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1284 -1.8157 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -1.1158 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1722 -0.1141 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1388 1.5588 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5583 0.5226 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 38 1 0 0 0 0 4 21 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 37 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 6917970 > 0.6 > 2 5 7 4 6 3 8 1 > 30 1 -0.36 10 0.41 11 0.14 12 -0.14 13 -0.14 14 -0.14 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.28 24 0.28 3 -0.53 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.53 5 -0.81 6 0.41 7 0.14 8 0.27 9 -0.14 > 2.8 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 6 13 14 16 18 21 22 rings 6 5 6 7 10 13 14 rings 6 5 6 8 9 11 12 rings 6 9 12 15 17 19 20 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 8 > 00698F5200000002 > 87.4659 > 45.737 > 10411042 1 17832421999835984818 10595046 47 18339926033740003733 10616163 171 18269842089339941182 10763959 59 17676486133699915877 11578080 2 17058074752405019058 12107183 9 18050289167742282864 12236239 1 18408602561330460475 12403260 363 18411980226469924809 12788726 201 17989215819187994672 12838862 33 18339061770435423076 13140716 1 18409451392459169042 13167823 11 18411139164425163618 13533116 47 17917993841571765798 13583140 156 17603872230059743737 13785724 45 17833832673322856962 14739800 52 17986942137254726616 14767858 380 18201426009673499047 14790565 3 18411424985792941161 15183329 4 18412546500427099572 15196674 1 18410576227187936551 15420108 30 16904139426749873880 17349148 13 18060139834043842720 17492 89 18339928229007226206 18335252 114 18335688430860912893 200 152 18202563986490398113 20028762 73 18272083855957347638 20511986 3 18340472478635103988 20612939 158 18334296465670904252 20715895 44 18124033434308839801 21033648 144 18261103127523785813 21033648 29 16660353779966947789 21033650 10 16915131505895548080 21267235 1 18412555314143251907 21421861 104 17895461567517178714 21859007 373 17897701233036195309 23402539 116 18201154451143271829 23559900 14 18059290001866371808 23569917 315 18342458114952660687 25147074 1 18338783602583647310 2838139 119 18115578250416261389 300161 21 18340764931590388712 3004659 81 18410578366793650606 335352 9 18410577284514711390 345986 75 17825085049179625472 34797466 226 16558753455205144672 34934 24 18337952406927538858 350125 39 18411982460090224089 3545911 37 18411422842503819285 3680242 22 18337112250773185850 4017518 198 17704076179899268406 4073 2 17822579433308877770 4214541 1 18340208582479637365 474 4 18114467854481201849 5104073 3 18409732880289153130 543358 83 18408325510460124022 59755656 215 18341902878933296700 6328613 192 18263655107720312100 633830 44 17531524407543026826 67856867 119 18269269226528108608 9709674 26 18271817864253037670 > 465.45 13.6 2.49 0.87 3.83 0.35 0.06 -3.57 -0.99 -1.07 0.03 0.31 -0.03 -1.44 > 1021.86 > 251.5 > 2 5 10 $$$$