57825423 -OEChem-03282415383D 55 58 0 0 0 0 0 0 0999 V2000 6.0414 1.7793 1.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 -4.6191 -0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 0.3891 -0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 0.9141 -0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 1.3005 -0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -0.1358 0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 2.2884 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6266 2.4326 1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6775 2.4347 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9675 1.7021 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0130 1.6965 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 2.0026 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 1.0654 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 0.4819 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 1.1233 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1829 0.1938 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7505 0.1314 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6523 0.7658 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -1.1025 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -1.2200 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4723 1.6926 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4972 -2.2431 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 -2.5018 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -3.5120 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 -3.6410 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0093 2.4676 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0592 -5.8863 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 3.1451 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8369 3.5011 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 2.1178 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 2.1252 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8984 3.5027 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5366 1.9883 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7967 0.6215 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 0.6163 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6160 1.9758 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7122 1.4148 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0821 3.0592 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 1.5030 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -0.1984 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 0.8791 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0603 2.2009 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2871 0.2927 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 -0.9265 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7613 -0.2836 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1043 1.3752 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 -2.1647 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 -2.6286 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9754 -4.5942 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2565 3.1719 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3121 1.7834 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8889 3.0394 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 -6.0325 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 -6.0311 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -6.6547 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 5 13 1 0 0 0 0 5 16 2 0 0 0 0 6 13 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 57825423 > 0.8 > 8 26 73 67 12 45 30 66 78 23 58 72 57 64 81 14 33 41 82 38 13 43 46 39 69 76 40 62 34 70 27 48 51 7 28 71 29 60 35 50 75 86 55 77 25 24 83 52 5 6 15 84 49 53 4 18 32 16 42 47 74 22 31 65 80 68 56 59 44 37 20 17 36 79 19 85 3 11 21 2 9 63 54 1 61 10 > 24 1 -0.57 13 0.48 14 0.37 15 0.37 16 0.41 17 0.3 18 0.3 2 -0.36 20 0.31 21 0.57 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.06 27 0.28 3 -0.84 4 -0.66 47 0.15 48 0.15 49 0.15 5 -0.62 6 -0.62 7 0.14 > 6.4 > 8 1 1 acceptor 1 2 acceptor 3 3 5 16 cation 3 5 6 13 cation 6 19 20 22 23 24 25 rings 6 3 4 14 15 17 18 rings 6 5 6 13 16 19 20 rings 6 7 8 9 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0372588F00000008 > 88.6002 > 40.773 > 10411042 1 17402050492550243918 11049842 53 18191049888034787670 11056379 131 18195254545026898254 11135609 187 18338506466320523173 12107183 9 18263351526741568722 12236239 1 17894345614195826576 12390115 104 18342750631898879200 12597179 24 18272937115755773438 12788726 201 17901679485422756714 13140716 1 18339366249362505274 138480 1 17545883728738740007 13911987 19 18336538348796279653 13955234 65 18050014294235995875 14790565 3 18411140203580278985 15042514 8 17977390751993964010 15230672 131 18409455761681131950 15439362 3 18121495756754452637 15927050 60 18342177730807491615 16752209 62 18338506568602847803 16988056 13 16965463587945825164 17913733 40 18339939112506088993 18785283 64 18120372055945056450 19427546 20 18120098535785867756 204376 136 18410010996971007897 20505436 4 17967535697052692976 20554085 129 18128515137834005777 20775438 99 16039105843542334207 21033648 29 18270953648282515088 21033650 10 17344939367680880016 21120745 212 17688041124844769300 21796203 349 17189292325769987651 22149856 69 18192457207616879617 22224240 67 18341339925081047113 23366157 5 17974571290995523123 23557571 272 18057338373538994660 23558518 356 17829050153965457516 23559900 14 17687178687249221481 23569917 315 18411416177058389831 249057 3 18409732834152333508 249999 5 18194685865276036579 255183 313 18269007525812697243 283562 15 18341327907472460495 350125 39 18337956813216240857 4409770 3 18192144009241521799 458136 41 18267871575455417905 5385378 56 18267311919742042753 59755656 520 18411981356040951692 6058803 2 17898286367486814292 6669772 16 18341056203039862334 6673363 416 17043742215060121302 6898599 12 18191590967867336612 77188 2 17114101629697340390 7808743 9 18409731802674867384 9981440 41 18408323280929168187 > 523.98 11.71 5.81 1.16 7.21 12.3 -0.04 -17.05 -0.5 -0.92 0.35 0.09 -0.85 -0.3 > 1117.323 > 288.6 > 2 5 10 $$$$