1847781 -OEChem-05052400393D 47 50 0 0 0 0 0 0 0999 V2000 1.2526 0.3969 -0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 -3.6676 1.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9168 2.3871 1.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 -0.6110 -0.4494 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -0.2970 0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 -1.5148 0.6827 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 -1.0854 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -1.7837 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 -1.0091 -1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 -1.7356 -1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 0.1382 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 -2.4230 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 -1.8398 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 -0.8232 1.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 -0.6624 -2.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 -0.4267 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 -2.5115 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8191 -0.4984 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5567 1.5307 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 0.8645 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9213 0.2574 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6588 2.2864 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 1.6498 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 2.0282 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4960 0.8860 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 3.1975 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2413 2.0554 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6339 3.2111 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -2.1806 -2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 -3.4702 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 0.2509 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 -1.2132 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 -1.2997 2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 -1.0720 -2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 0.4228 -3.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 -1.0722 -3.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8966 -1.5829 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 2.0409 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8683 -1.6170 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8366 -0.2508 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5902 3.3708 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 2.1128 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0136 0.0137 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8102 4.0985 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2946 2.0669 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2145 4.1215 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6466 1.7849 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 23 1 0 0 0 0 3 47 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 17 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 29 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 1847781 > 0.8 > 2 4 1 3 > 41 1 -0.57 10 -0.15 11 -0.02 12 -0.1 13 0.03 14 0.18 15 0.18 16 0.62 17 0.62 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.53 30 0.15 37 0.15 38 0.15 39 0.37 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 5 -0.18 6 -0.43 7 -0.33 8 -0.05 9 -0.33 > 3.4 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 6 donor 5 4 7 8 9 10 rings 5 5 6 13 16 17 rings 6 11 18 19 21 22 23 rings 6 20 24 25 26 27 28 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 001C31E500000002 > 103.4352 > 45.672 > 10411042 1 17832142719919813578 10595046 47 18411697712506864819 11135609 201 18265608978030686304 11331351 85 17699837429203033050 12236239 1 18202560674559312710 12633257 1 16226052257399224756 12788726 201 17561091263004194073 12895836 83 17703790344854556413 12895837 130 18057888150284653532 13540713 5 18270663338194378223 13785724 45 17836086667622217602 14202776 33 17988919024991100751 14251764 75 18336551628724024820 14790565 3 18264210382345674492 14849402 71 18260551083220627714 15142526 21 18187928421177379762 15163728 17 17560536022817229173 15188451 53 12468629556099329101 15439362 3 18271812350438104822 15475509 35 16154264993288648890 15475509 8 18198629844283259566 15840311 113 18338806602940379213 16760501 71 18335143102488244089 20511986 3 18131624604146618888 20642791 239 17703509994863846809 21033648 144 18187638115974826727 21120745 212 17913199047831526767 21315764 268 18116714007067209029 21344244 181 12247382507103456237 21365058 113 17553784866482895158 21756936 100 18271241741455343974 22122407 14 18339375058588148481 23559900 14 17841447934070069151 23569914 2 17391305794340886165 245318 6 17897181305875588908 249057 25 18199442468199359222 268830 7 18334846199851888503 283562 15 17757826011448796826 2838139 119 18201152282406644820 3411729 13 18410015420760734574 3472631 163 18202004338886896925 38570 142 18339375127476046612 397830 11 18187661197709077539 437795 70 13758089458653010059 4516262 110 18336819874868817188 474 4 18335695092107086594 5104073 3 18040999548581408387 5252454 2 18270951427430773624 5385378 56 18333729118398998290 57724786 102 18410007715605249374 6058803 2 18198037305366927414 633830 44 18339923818338765230 636775 72 17838894082234204992 7288768 16 18041279979701444906 7808743 9 18271524294531954303 7970288 3 9294748471114375920 > 543.68 15.5 3.7 1.48 1.63 0.34 0.89 15.71 -3.33 -3.75 -0.53 1.72 -0.61 -2.62 > 1206.371 > 293.1 > 2 5 10 $$$$