867947 -OEChem-04232421273D 38 40 0 0 0 0 0 0 0999 V2000 0.4301 -1.6389 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 0.5905 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 -0.4031 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 1.8078 -0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7153 -0.7060 0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1141 0.6816 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 2.0202 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 2.6637 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 -0.5735 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 -0.6072 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 -0.6007 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0884 4.1130 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2338 0.4073 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 -1.6543 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8621 -1.7257 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 0.3452 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 -0.6722 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 0.3748 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5876 -1.6867 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 -1.9157 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5324 0.1553 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0791 -0.9752 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 2.4884 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -1.3068 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 4.6867 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 4.4054 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 4.4008 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 1.2022 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 -2.4514 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 -2.4610 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7565 1.2083 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 1.1620 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1037 -2.5075 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6698 -2.7960 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1823 0.8817 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1549 -1.1243 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2362 0.0307 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2064 -1.4636 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 8 2 0 0 0 0 5 17 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 14 29 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 867947 > 0.6 > 3 47 19 50 20 34 46 10 32 41 39 25 15 37 13 1 52 31 29 49 28 2 17 54 8 30 43 5 22 53 18 21 42 14 4 44 9 45 6 40 35 16 7 12 33 23 11 24 38 36 48 26 27 51 > 35 1 -0.57 10 0.09 11 0.1 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 0.56 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.4 28 0.15 29 0.15 3 -0.58 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 38 0.4 4 -0.71 5 -0.9 6 -0.07 7 -0.15 8 0.11 9 0.49 > 4 > 9 1 1 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 5 2 4 6 7 8 rings 6 10 13 14 17 18 19 rings 6 11 15 16 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 000D3E6B00000003 > 80.6531 > 45.671 > 10 15 18341600552512758930 11045515 52 18113618958532845973 11265709 11 18410858758943048801 11646440 116 18409740568760764587 12166972 35 17676209074355182628 12236239 1 17458061552204689914 12516196 113 18411980273661577075 12553582 1 18339062852893717239 12623949 98 17560816385313560518 12788726 201 18188485766066435633 12841375 25 18410293622824718125 13402501 40 18411700988870754746 13583140 156 14332838224017446851 13673619 4 17775011146556996278 13685833 64 18408889568483842675 13740256 8 18335704978995155963 13862211 1 18410852170199531019 14386348 63 18410292514791876939 14840074 17 17847058899943888317 15352361 1 18410575089285132803 15927050 60 17621039094183472228 16087824 20 18193557771443629325 167882 2 18046631371519159988 17492 89 18123186810561394774 17980427 23 17489599943888992913 18006028 8 18411979165422812837 1813 80 18129959926193323133 18222031 100 18341603841466099091 18785283 64 18045781457868646093 19141452 34 17917988412453620215 20238998 120 18341892978691762137 21033648 29 17703774913211096907 21033650 10 16807302293195520286 21049683 271 18116442616151821221 21236236 1 18271244911531656897 21267235 1 18411142436963266375 221490 88 18190748737723118483 22182313 1 18266996471184227888 2297311 6 18411989031294988254 23175994 123 18409449198311168285 23402539 116 18341888601913794054 23536379 177 15647048248727803143 23557571 272 18341050701307919116 23559900 14 18337664330607446833 23622692 118 17985818470910284119 23845131 108 17335071057221008673 283562 15 18337111142455163608 2871803 45 18337107874090779914 3004659 81 18040152933417921052 314173 85 18341621394965678787 329604 57 18334581243461654508 335352 9 18409164399478274133 3421961 26 18340486784828769481 5104073 3 18129094520986292978 5283173 99 18115018598406931493 5486654 2 18408608071837214086 59755656 215 18336548231500079662 621550 34 18059852840567075814 8863177 126 17679317509955364419 > 426.96 14 2.95 0.74 0.13 3.57 0 -9.42 0 -0.38 0 -0.05 -0.11 1.06 > 933.94 > 231.7 > 2 5 10 $$$$