53382842 -OEChem-04192417433D 50 52 0 1 0 0 0 0 0999 V2000 4.6594 0.1860 -1.0723 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 2.7103 -0.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 -1.8498 1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 3.3272 0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5191 0.1001 0.6053 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 0.1316 -0.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -1.9996 -1.7792 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 -2.8889 -2.6178 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8297 0.1466 -0.7875 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0259 1.3192 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 -0.9773 -1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 -0.3761 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 -0.9711 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 1.2497 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4573 0.1146 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 -0.3231 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 -0.9074 1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 2.5682 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 -0.8767 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 1.1013 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -2.0343 -2.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0419 -0.8013 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1616 -1.3857 2.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 -0.8814 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6509 1.0965 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 -1.3327 2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1870 0.1051 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 3.8933 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 -1.5820 2.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3081 1.1377 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4101 0.5024 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 2.0748 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2188 -0.9584 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 1.8756 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -2.7641 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 -1.9444 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1144 -0.7596 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7701 -1.7996 3.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7777 -1.6540 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2371 1.8905 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2205 -1.7050 2.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 4.7841 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 3.9005 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 3.8864 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1182 -0.6057 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3786 -1.6190 3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8681 -2.3564 2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0046 2.1253 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3076 1.0798 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3408 0.9801 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 2 28 1 0 0 0 0 3 19 1 0 0 0 0 3 29 1 0 0 0 0 4 18 2 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 21 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 17 33 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 34 1 0 0 0 0 22 26 1 0 0 0 0 22 37 1 0 0 0 0 23 26 2 0 0 0 0 23 38 1 0 0 0 0 24 27 2 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 53382842 > 0.8 > 2 5 29 34 6 44 55 48 30 33 46 43 24 45 23 49 47 51 50 56 41 52 35 42 25 18 26 31 36 32 17 38 37 57 58 7 13 14 54 53 39 40 8 3 4 20 28 22 21 11 27 19 16 10 15 9 12 1 > 40 1 -0.19 10 -0.12 11 -0.07 12 -0.14 13 0.2 14 -0.05 15 0.1 16 0.19 17 -0.15 18 0.71 19 0.08 2 -0.43 20 -0.15 21 0.49 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.28 29 0.28 3 -0.36 30 0.28 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.36 6 -0.3 7 -0.9 8 -0.56 9 0.42 > 6.4 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 6 12 16 17 22 23 26 rings 6 15 19 20 24 25 27 rings 6 6 9 10 11 13 14 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8EBA00000002 > 114.1733 > 50.771 > 10162869 55 17988349426808366477 10165383 225 17346590873332423650 11578080 2 17532388640962918688 12107698 1 18335695036140773049 12166972 35 17489587878834806057 12236239 1 15647062560202126159 12403259 327 18113901571707245835 12633257 1 18408319995268682467 12788726 201 18336550399978302080 13140716 1 18129090289789079260 133893 2 17759198124792430076 13533116 47 17749105582721965475 13540713 5 18055054713145776468 13583140 156 17896017932272859311 14955137 171 18343303665432021436 15238133 3 18261676965335554468 15475509 35 17458340827778045377 17349148 13 18202277000917646349 17980427 23 17416378030923611244 1979834 28 17988921124597358526 20600515 1 17826507765359675940 21033648 29 17417233339047352241 21756936 100 17467636335825639332 22149856 69 17489324005700321315 22182313 1 17984978194058184492 23558518 356 17188400007448495316 23559900 14 18270414797406344215 25147074 1 18127676343489577452 3004659 81 17458344083701170794 3411729 13 18264490749052037156 350125 39 17822005364334102901 4073 2 17677902412039870633 4340502 62 17458623445770060936 465052 167 18335138674271265370 474 4 15984809471863708603 484985 159 15440692735883409610 5104073 3 18334586780460528497 8509985 295 18260263014914956891 9896288 288 17689131441612034576 > 571.69 12.1 3.09 2.06 17.19 2.96 0.25 1.37 -3.81 -3.43 0.13 -1.86 -2.03 0.03 > 1237.83 > 313.6 > 2 5 10 $$$$