60549700 -OEChem-04192422223D 45 48 0 1 0 0 0 0 0999 V2000 -1.0431 2.3361 -1.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3577 0.7397 -0.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 0.8739 0.1752 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 0.8092 -0.9231 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1233 -0.0039 1.0932 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 0.3514 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 -0.3595 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 1.6771 0.1493 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3471 -1.4825 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 2.1087 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 -1.0186 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 0.8110 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 1.2453 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5699 -0.4448 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 2.6848 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 -0.0650 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 -2.7540 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 -0.5594 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 2.8661 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1332 -1.7162 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3315 -2.8544 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7339 -0.4539 -1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1490 -1.4984 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -1.3891 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 -1.9034 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 2.2547 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3181 2.6003 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8810 2.1049 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -1.6343 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 0.0075 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 2.1784 2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 3.3161 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 3.3364 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2086 0.4304 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 1.3536 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3246 -3.6493 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 2.9314 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0191 3.8856 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1731 2.3764 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2137 -1.8175 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7926 -3.8324 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9532 -0.0534 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 -1.9040 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4698 -1.7216 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9646 -2.6291 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 4 35 1 0 0 0 0 5 12 2 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 14 20 1 0 0 0 0 14 34 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 60549700 > 0.8 > 1 35 16 23 21 13 29 31 33 32 7 3 18 10 27 28 11 30 4 22 8 15 12 26 20 24 34 14 6 9 5 2 25 19 17 > 33 1 -0.57 10 0.26 11 -0.15 12 0.01 13 0.71 14 -0.15 16 -0.15 17 -0.15 18 0.23 2 0.05 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 29 0.15 3 -0.73 30 0.37 34 0.15 35 0.27 36 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.24 7 -0.15 8 0.48 > 5 > 9 1 1 acceptor 1 2 cation 1 3 donor 1 4 donor 3 4 5 12 cation 5 2 6 7 9 11 rings 5 4 5 12 16 18 rings 6 16 18 22 23 24 25 rings 6 7 9 14 17 20 21 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 039BEA4400000001 > 43.7667 > 45.87 > 10 15 11312055478360613399 10319926 262 18272645736310294857 10595046 47 18261398883821143660 10622 236 17411605197530836111 11524674 6 17346880061675247015 11545043 162 18059851749086194128 117089 54 17827089703506821251 11796584 16 18339079268727688438 12633257 1 16844733173988316557 12643181 29 18337665296489570678 12760667 363 18341890823113239543 13073987 5 18341611538153482424 13402501 40 18341897394012808702 13533116 47 18268992166666807105 13673619 4 18410013251459449668 13685833 64 18343584049270754522 13690498 29 18260547822628124957 13782708 43 17988639735462049559 13911987 19 13984668044307354156 13955234 65 17981606279722622152 14123256 34 18412832395315898694 14216079 64 18411417354274606591 14251751 18 18412259549678381386 14251764 30 18410856564251371990 14341114 176 18340207491922084033 14347332 77 18260543420323433055 14420673 8 18340489976026237547 14739800 52 9439131896781636246 14866123 147 18340772555553270809 15042514 8 18410573985964367109 15183329 4 18334859402781907610 15188451 53 16271348825334065855 15250474 111 18042114389153302282 15537594 2 17968098556162902656 15799311 1 18337406941163916162 16120349 21 18411709773017333097 16990350 14 16685424538903778200 17492 89 18193555790855939995 17844677 252 18413111671190232592 17857418 61 18408601482882420363 1813 80 17459458017644640429 1979834 28 16988574506491690934 20403669 9 18412829105165195742 21033648 29 16701444689501548552 21267235 1 18334861649629883123 21623969 137 17561368366284205438 21859007 373 12893423605958864883 22950370 63 18335141985965539156 23522609 53 18119281469117409997 23559900 14 18339634663770982129 3004659 81 18260267447901552398 335352 9 18408319987427619973 351380 3 18335137600793484318 439807 62 18187083953171227059 44062 13 18411134718954521357 465052 167 18342181110888101246 497634 4 18187083957829880021 5104073 3 18202844365881625696 559249 180 18337105670872459029 59682541 52 14490735846393176898 59755656 215 18411134711050532143 59755656 520 18263640681078203901 6009941 240 17773879696935677592 6700243 42 18124625023146201780 6823239 73 18341319059617700880 7970288 3 18410571752381095018 8863177 126 18341610472874596026 999808 66 17967828149654719051 > 488.69 17.37 3.16 1.04 11.38 0.53 0.05 -12.99 -0.65 -3.63 0.63 1.25 0.2 -0.08 > 1078.425 > 263.9 > 2 5 10 $$$$