70634941 -OEChem-05082416353D 54 54 0 0 0 0 0 0 0999 V2000 -2.1885 1.2936 -0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8179 -1.7035 0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 1.0840 1.7878 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9998 -1.7188 -1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 0.0757 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 -0.8296 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 1.3017 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 -0.5943 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 2.5563 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 -1.4678 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 -0.1640 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 -1.9746 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 3.7950 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 -1.3089 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5754 -1.1951 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 -2.2142 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 0.7834 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7824 5.0296 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2981 -2.0309 1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 -1.5931 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 2.2384 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2166 -1.9830 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 2.6880 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5762 -2.0679 2.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0791 1.4498 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 1.2010 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 -0.8690 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 0.4577 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2812 2.7350 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 2.4052 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8908 -2.5299 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 -1.2690 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 -2.6884 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 3.9697 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 3.6329 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9895 -1.4173 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 -0.1336 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -3.1113 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 4.8985 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 5.9033 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 5.2389 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 -1.8064 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3720 -1.8206 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1571 -3.1002 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 1.7651 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 3.1004 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4421 -2.9345 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7898 -1.1802 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7804 3.4118 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5731 1.8317 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 3.1454 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9955 -2.8538 2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3372 -1.1284 2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6410 -2.2798 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 17 2 0 0 0 0 4 20 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 70634941 > 1 > 1 11 30 45 42 49 40 5 26 20 35 55 34 27 19 56 44 43 36 2 23 53 9 24 14 28 51 52 48 29 13 33 21 47 8 37 12 10 38 25 22 3 41 15 54 17 4 18 31 7 46 32 50 39 6 16 > 18 1 -0.43 11 0.09 12 -0.15 14 0.09 16 -0.15 17 0.63 2 -0.43 20 0.63 21 0.28 22 0.28 3 -0.57 33 0.15 38 0.15 4 -0.57 5 -0.14 6 -0.14 7 0.14 8 0.14 > 12 > 5 1 18 hydrophobe 1 19 hydrophobe 1 3 acceptor 1 4 acceptor 6 5 6 11 12 14 16 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 13 > 0435CDBD00000001 > 51.6095 > 25.372 > 10074138 170 17976519638737870584 10382601 240 17909291391568174499 10906281 52 18054801589269895672 11680986 33 17984997994079367439 12035758 1 18267314136019131153 12644460 14 18194126445827781202 13140716 1 18342461430291989784 13540713 5 17699285782717344279 13583140 156 18187649059640764843 14178342 30 17986410909359618578 14466204 15 18339357461685064874 14790565 3 17404317677369241905 14955137 171 18199211549767355858 15042514 8 18266742381482823394 16945 1 18124308569507048575 17980427 23 18059848463578845444 20600515 1 18127702539012716412 20681677 274 18191031298715067211 20739085 24 18051438411154880059 21033648 29 17702926081391655970 22182313 1 17916039961705872686 23366157 5 18119807160925084572 23402539 116 18128520588426669708 23558518 356 18337951302546132281 23559900 14 18335129942734524227 25147074 1 17700694240011673447 2748010 2 17843140116028155271 3380486 145 18266750077536619280 34934 24 18195240023320665486 350125 39 18269850859241146665 4409770 3 17901372408388809068 5104073 3 18410004417571494202 59554788 191 18342451543345398020 90316 7 18339358544855249200 > 470.43 9.58 4.85 1.44 7.35 7.4 0.32 -6.75 4.06 0.52 -0.26 -0.91 -0.92 0.46 > 945.38 > 278.7 > 2 5 10 $$$$