68196536 -OEChem-04252402473D 47 52 0 0 0 0 0 0 0999 V2000 -4.2854 0.7279 0.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5568 -0.0466 -0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 0.3883 0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 -1.5883 -0.9228 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 1.1937 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4921 -0.8846 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 -0.4352 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 1.5344 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 -0.4633 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -1.1795 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0053 -0.0119 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 -1.9585 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 2.0936 -1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -2.1165 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 2.7326 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7755 -1.2449 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9626 0.9045 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 -1.5765 -0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 3.2912 -1.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -2.8979 1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 -3.1346 -1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0782 3.6110 -1.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4040 -2.4633 1.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 -2.7565 -1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -3.5362 -1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 1.9542 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3691 0.7372 2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 2.8368 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 1.6196 2.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 2.6694 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 1.8865 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 -2.4950 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 2.9837 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8046 -0.9065 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 -0.9877 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 3.9715 -2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7916 -3.8452 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8599 -3.7627 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4776 4.5411 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1388 -3.0710 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 -3.0667 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2034 -4.4588 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 2.0987 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 -0.0759 2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8005 3.6542 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 1.4895 3.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5236 3.3565 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 7 1 0 0 0 0 3 11 2 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 2 0 0 0 0 11 17 1 0 0 0 0 12 21 2 0 0 0 0 13 19 1 0 0 0 0 13 31 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 15 22 1 0 0 0 0 15 33 1 0 0 0 0 16 23 1 0 0 0 0 16 34 1 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 24 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 27 44 1 0 0 0 0 28 30 2 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > 68196536 > 0.8 > 1 2 > 45 1 -0.17 11 0.31 12 0.31 13 -0.15 14 -0.15 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.3 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 -0.62 30 -0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.1 6 0.1 7 0.72 8 0.08 9 0.08 > 2.4 > 9 1 1 acceptor 1 3 acceptor 4 2 3 4 7 cation 6 1 2 5 6 8 9 rings 6 10 12 18 21 24 25 rings 6 17 26 27 28 29 30 rings 6 3 4 7 10 11 12 rings 6 5 8 13 15 19 22 rings 6 6 9 14 16 20 23 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041098B800000001 > 118.7845 > 45.765 > 10165383 225 17914910957085872144 10319926 262 18187912964133134208 10369192 42 17985270918177384480 10675989 125 16608010111587528628 11578080 2 18270414818612057625 11595378 159 17312821580364829692 11763715 3 16008740300009525508 12160290 23 17313392176008643949 12342043 65 18194992701971989067 12788726 201 17604722195165507889 13034934 17 18340763844430971473 13540713 4 18410576154173239333 13583140 156 18269559342620569911 13757389 114 17404038401394032212 13911987 19 17916295224729446848 14178342 30 17822282474890610346 14725015 67 17685760338181447485 14747281 78 17914348874231210861 14840074 17 17904764731908412116 150020 26 18341606019505362696 15324884 4 18338254712301216607 15351339 4 16749589842760680319 15775530 1 18338233769433409167 15840311 113 18128278731167483297 15961568 22 18042414705856173876 17913733 40 17988923422642011666 18393751 57 17910106155338220170 1979834 28 18195263327881512795 20600515 1 17314794211942224499 20642791 13 18335698373868133269 20693207 138 18267601129633080695 21033648 29 17986932228696823784 21133410 52 16897648489883736350 21792961 116 18053398600186567862 22122407 14 17131285562610921785 22182313 1 18412261727268992020 2260408 40 17836689470977579979 23557571 272 18260275143855179965 23559900 14 18262246525122312326 244849 19 18268987605348261150 24771293 8 18337959004303332609 255183 313 17840864398094979416 3380486 145 18271524325261337607 3886686 26 17463383059022373243 4015057 19 17913203166013657495 42626532 9 17823727242192485850 469060 322 17982434190756078551 508706 21 18261106314569094613 5252454 2 17773595104086554952 550186 7 18189332540950242312 552612 73 18339943531558372736 613672 6 18043537325067586659 621550 34 18340775939059019807 6823239 73 18334868190559100532 7399639 24 18340208604065230626 9709674 26 18338234864924317935 9862522 239 18126265661961227632 9925002 15 17116629398539473628 9981440 41 17984386794405060824 > 596.57 10.38 4.89 2.22 0.2 0.3 0.58 2.22 4.51 0.46 -2.05 0.86 -0.2 7.09 > 1365.734 > 305 > 2 5 10 $$$$