68482612 -OEChem-04232410433D 49 52 0 0 0 0 0 0 0999 V2000 -3.5576 -1.0857 -2.3177 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 -4.4118 0.1387 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 3.3058 -0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 -0.1121 1.0169 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5591 3.3350 -0.6686 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 2.1639 -1.2716 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4811 2.5608 0.9404 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 -0.3232 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 -0.8655 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 -1.3909 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 -3.2141 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 -2.1499 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 -2.6759 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6024 0.9087 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 0.9610 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1946 2.1873 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 2.2207 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 -0.6670 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4955 4.3831 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6099 3.8988 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 -0.6007 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2988 -1.2876 1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1547 -1.1549 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5256 -1.8415 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 -1.7754 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2656 -2.3692 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -0.1554 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 -1.0935 1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 -0.1140 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 -1.0117 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 -1.6702 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 -3.4971 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 -2.5300 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6017 -1.9186 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 -2.4754 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 -3.4266 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 -5.1303 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 -4.7966 1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -0.3107 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0473 1.3584 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8253 3.0239 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2302 5.3671 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4974 4.4448 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 -0.1300 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 -1.3456 2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1375 -2.3207 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9673 -1.5789 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1393 -3.0566 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7145 -2.9382 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 4 39 1 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 17 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 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 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 68482612 > 0.8 > 1 6 5 22 14 17 10 7 2 23 19 11 20 9 12 13 3 8 4 21 15 16 18 > 32 1 -0.19 11 0.27 14 -0.12 15 0.15 16 0.49 17 0.14 18 0.1 19 -0.3 2 -0.99 20 0.08 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.14 26 0.14 3 0.51 37 0.36 38 0.36 39 0.4 4 -0.6 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.65 6 -0.85 7 -0.57 8 0.14 > 4.2 > 11 1 2 cation 1 2 donor 1 4 cation 1 4 donor 1 6 donor 3 3 7 17 cation 3 5 6 16 cation 5 3 7 17 19 20 rings 6 18 21 22 23 24 25 rings 6 3 5 14 15 16 17 rings 6 8 9 10 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0414F63400000001 > 74.5042 > 55.962 > 1100329 8 18264769849011975521 11578080 2 17560787814985158321 11582403 64 16024715289074716975 116883 192 18340487742621891293 12363563 72 18336827502667963554 12422481 6 17697906686725948193 12553582 1 18339654407223796034 12730499 353 17830176067120926347 12788726 201 18193008027447915729 13004483 165 18196352767521472106 13083527 12 18409719678118827786 13140716 1 18339925913586596761 1361 2 17112682148197564495 13681431 1 18336543914497952840 13692114 37 17694795025986577737 13757389 114 17618802258130616508 13911987 19 17829068824351577292 140371 6 18334855030789868354 14866123 147 17545313082314960763 15042514 8 17832716672729120795 15439362 3 17333094625246629865 17138139 8 16190286467288418967 17818456 19 17702124503439942699 1813 80 18272657835318030963 19591789 44 17328875803055633162 20600515 1 17320650034445888952 20642791 13 18266443331272928754 20645477 70 18263078980168857763 21133665 82 16177078489424038006 21421861 104 18337129907024835648 21452121 199 18409158918197794442 22033318 11 17911841001005662259 2255824 54 17909831268920403833 23184049 29 18337397019873468778 23419403 2 17613944821690815000 23558518 356 18263930938555711424 23598288 3 17758147828561954746 23728640 28 17688879631020161530 238 59 17762318607158010119 283562 15 18268730453183499304 3060560 45 17979640365732144564 3383291 50 16324277815815206955 463206 1 18194679491297065118 5265222 85 16392979713861663390 59025328 239 17626903691373575879 613672 6 18337654339643948762 6669772 16 16685408041933783351 70251023 43 18271545146788340646 7164475 11 18338517443454448336 7399639 24 17325482697983688331 81228 2 18193266399700777632 > 497.91 7.37 5.86 1.39 4.76 4.11 0.18 -8.91 1 -2.59 -0.1 0.51 -0.51 -1.27 > 1086.578 > 272.4 > 2 5 10 $$$$