6604789 -OEChem-05032418403D 44 47 0 1 0 0 0 0 0999 V2000 -0.8601 -1.5396 -2.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 -2.6220 0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 0.0092 1.2976 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 -0.9496 0.0689 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 1.6601 -0.5763 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 0.7404 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 -0.7168 -0.1992 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7075 0.8118 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0904 1.6589 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -1.0638 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6054 0.2937 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 1.2292 1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 -1.3341 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -1.4922 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 -0.3717 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -0.3855 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 0.9134 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3433 0.8802 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8348 -1.3635 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 1.2847 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5276 3.0659 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 -1.0065 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 0.2978 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5689 1.0614 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 -1.3737 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8624 0.2094 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 1.8456 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 2.7005 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 1.6134 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3863 -2.0016 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 -1.2550 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3904 1.0284 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1331 -0.6130 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 1.0577 2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7996 2.0431 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -0.7696 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 1.2943 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 -2.3862 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1323 2.2983 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 3.2026 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 3.3958 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 3.6266 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7986 -1.7566 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6112 0.5532 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 36 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 6604789 > 0.8 > 1 8 13 19 27 6 25 24 12 9 15 18 17 28 20 21 14 10 16 26 3 11 7 5 22 2 4 23 > 25 1 -0.57 10 0.27 11 0.27 12 0.27 13 0.63 14 0.66 15 -0.09 17 -0.15 18 -0.3 19 -0.15 2 -0.57 20 -0.15 21 0.26 22 -0.15 23 -0.15 3 -0.81 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 43 0.15 44 0.15 5 0.05 7 0.3 > 5.2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 5 5 15 16 17 18 rings 6 16 17 19 20 22 23 rings 8 3 6 7 8 9 10 11 12 rings > 23 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0064C7F500000001 > 46.9844 > 40.689 > 10498660 4 15698003973140812025 10670039 82 18130242470981270340 10688039 33 17676202438298972612 10906281 52 18262520416415626168 11045977 3 17676489453714377251 11089746 13 17632567284737693312 11370993 144 17603860057858779687 11545043 162 16588024606609959585 11552529 35 17971197172977430090 12107183 9 17760643672685765554 12166972 35 18343580741703065688 12236239 1 18273207608052974639 12403259 118 18412829088380582081 12422481 6 18126270962167506074 12507557 5 18334293163083744097 12516196 113 13045947918829852903 12596602 18 18113899389815997568 12633257 1 18113343011352462211 12670546 177 12247684863477403546 13402501 40 17968645013664064421 13583140 156 17967247590187573475 13914758 101 17168411711226682095 14341114 176 18186525401263803795 14466204 15 18336822009741908448 14739800 52 17700684327849809152 14790565 3 17537727977435299180 14951699 99 17844514708323215416 15081414 286 18410857629872708036 15188451 53 16443634614016241867 15238133 3 18041569039869910060 15463212 79 15984813823060965493 15475509 8 18270419221881684956 15527383 91 17894346687916213948 15788980 27 17748827414500852769 1601671 61 18410013239365520476 1813 80 14779268592189698182 18785283 64 17531533212769647340 19784866 9 18413107238688842850 20261772 1 18411415111926735444 20715895 44 17836370350660368809 20739085 24 18261112946583954076 21033648 29 17023168449331240141 21033650 10 16127557945574608528 21792961 116 17387114413914624510 21857420 4 12876029116989987546 22950370 63 12468359037478702019 23402539 116 16056875823461064194 23559900 14 18263646165297740547 23622692 88 18412542115856230252 2838139 119 17132109148106434440 314173 85 14562527379728158647 33382 64 14996830019562157856 351380 180 18261109673386396657 351380 3 11530482229241207505 3737641 26 15430584040398278560 38570 142 17899722299408005020 392239 28 18263098737593231779 474 4 18410013251485732491 4921388 177 14476956818371634069 5104073 3 18335421321726471922 602551 16 14923945665151020760 6328613 192 18342177830319473072 7970288 3 12973606646539508561 960060 61 9511462186830289347 9981440 41 18272093769137291331 > 446.65 12.91 2.28 1.31 1.73 0.62 0.02 2.54 -4.66 -1.45 0.43 0.89 -0.03 -0.85 > 979.119 > 238.5 > 2 5 10 $$$$