69926729 -OEChem-03282411513D 56 59 0 1 0 0 0 0 0999 V2000 2.9849 -3.1421 -0.6564 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 -2.3938 0.8391 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9647 2.4879 -1.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4234 2.5723 0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 -0.2259 0.1618 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8768 1.8899 0.7493 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3091 0.1381 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3998 0.3111 0.3904 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3431 1.8155 0.7617 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7360 0.4931 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 1.1606 -1.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7309 1.8952 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1034 2.5858 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 2.0253 2.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 -1.5528 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 -1.9428 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 -3.0057 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 -1.2461 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -3.3715 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -1.6118 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -2.6746 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8478 -1.6349 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6181 -0.9815 -1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 -1.1137 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2003 0.7149 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2943 0.1934 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 0.0612 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6908 2.6787 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2405 3.8744 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2680 -0.8816 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8427 -0.2596 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3843 2.2479 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1015 -0.2423 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4176 0.4685 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5128 1.0207 -2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8573 1.0108 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9989 1.8329 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5202 2.5062 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9041 3.0934 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2012 3.1839 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2833 1.5917 2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3643 3.0926 2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5175 1.5570 2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 0.4166 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 -3.5578 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 -0.4365 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 -4.2014 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2859 -1.0632 -1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 -1.3741 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -1.6093 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8703 0.6420 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 0.4555 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 2.2053 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8192 3.5427 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4177 4.5135 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 4.4500 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 15 2 0 0 0 0 3 28 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 44 1 0 0 0 0 6 25 1 0 0 0 0 6 28 1 0 0 0 0 6 53 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 69926729 > 1 > 1 14 19 3 7 20 4 5 9 12 8 6 17 2 16 15 18 13 10 11 > 35 1 -0.2 12 0.27 13 0.27 15 0.54 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.1 22 0.1 23 -0.15 24 -0.15 25 0.12 26 -0.15 27 -0.15 28 0.57 29 0.06 3 -0.57 4 -0.81 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.37 6 -0.55 8 0.3 9 0.27 > 8.2 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 16 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings 8 4 7 8 9 10 11 12 13 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 042AFF4900000001 > 81.794 > 40.596 > 10280341 67 18055624265393457432 10533779 1 18338504348754290892 10554248 39 17418105286972163022 12422481 6 16950563221014212887 12975358 362 18187940430102079509 1361 87 12894780510576364356 14251764 30 9511463325044140706 14705955 166 17679309830073798170 14739800 52 18115300064740927651 14848178 96 18340768135188086170 14849402 71 18193556671446367266 14931854 50 17704080607672147088 14951699 99 18187649128449996804 15198563 99 17553194811281318086 15510800 12 11026061474679252256 15530120 55 17345738729517847749 15803439 3 16702026435070829334 16993089 31 12607107574784736021 19053607 189 18342727516843984456 19303781 99 10231763237067140936 19438510 23 18188206602499522506 20058555 10 18411419522620966320 20775438 99 10734717277408284196 21033648 29 18187653513295718186 229767 8 9871462153662033500 23522609 53 17345484687325269051 23559900 14 18196657293809752150 23569914 2 16809225365361909573 241686 156 18118124912224878940 270888 7 18411134784059649082 2748736 6 18411130342736482376 2838139 119 18341046307387648127 34797466 226 17917715648029437983 376196 1 18409451345194611754 3862424 121 12462712057549453213 3918712 181 18409722941972894673 393628 179 17916855950507007072 44249763 50 17774144842525855970 44317340 157 18127974114242647847 5104073 3 18040152911838460658 5109719 28 18410019840392677035 54583773 228 18341607102644307901 5718773 13 9367077653324724044 6036956 94 18269561550703667729 6712543 237 14923937964232942392 6898599 12 18201151135534755231 7970288 3 9367348128542010452 9849439 229 18335700568248749130 > 573.97 21.1 4.64 1.47 6.36 0.63 0.06 25.78 -1.55 5.12 0.5 -0.81 0.52 0.83 > 1215.888 > 323 > 2 5 10 $$$$