71542891 -OEChem-04252411573D 42 45 0 0 0 0 0 0 0999 V2000 -5.2464 0.8106 -0.8788 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 -0.6834 0.5813 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 1.2680 1.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 1.7187 0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 -2.8970 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 -1.8230 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3075 -2.3067 1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 -1.0737 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 -0.3150 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 0.1291 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 -0.6787 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 0.7944 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 -0.2799 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9839 0.4402 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8934 1.1708 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 0.5741 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 -1.4741 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 2.0034 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3998 0.1982 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2853 -1.8252 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 -0.9877 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 3.2744 1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3818 1.9626 -1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8246 -3.2961 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 -3.7319 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -1.4577 2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 -2.2853 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4598 -2.0370 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0572 -3.0606 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 -1.2571 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 1.3922 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 2.0453 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 -2.1416 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 0.8362 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -2.7447 -2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2593 -1.2538 -2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8744 4.0920 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 3.1906 2.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 3.5209 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4525 2.1123 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9174 1.8078 -2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0090 2.8641 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 3 18 1 0 0 0 0 4 16 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 30 1 0 0 0 0 12 15 2 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 71542891 > 0.6 > 2 1 6 5 4 3 > 28 1 -0.36 10 0.41 11 -0.15 12 -0.15 14 0.08 15 -0.15 16 0.31 17 -0.15 18 0.48 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.14 23 0.28 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 6 0.37 7 0.14 8 -0.14 9 0.1 > 2.8 > 7 1 1 acceptor 3 2 3 10 cation 3 3 4 18 cation 6 13 16 17 19 20 21 rings 6 2 5 6 7 8 9 rings 6 3 4 10 13 16 18 rings 6 8 9 11 12 14 15 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0443A86B00000002 > 92.7371 > 35.718 > 10165383 225 17968949573878396301 10498660 4 17894910707274424085 11582403 64 17261813114338911392 11640471 11 15502658251596303438 11796584 16 18040439876395142530 12236239 1 15791734130778125134 12363563 72 17845391959355619558 12403259 415 18335143111547430281 12553582 1 17701565977266380118 12623949 98 17410247269967574431 12730499 353 18409732846488797483 13134695 92 17917722296675455548 13544592 145 18410016528556250991 13911987 19 18058471914355668204 13944108 23 17472130675508801117 13965767 371 16370714942162558286 14251757 17 18411990160560287330 14341114 328 14562822040486466117 14747281 78 18128841744469909493 15210252 30 17822296742920466740 15806764 133 18337687411091808585 1601671 61 17168145594467531421 1813 80 16557648360431016772 18186145 218 18409738356477956459 18915476 22 17916031350691569528 19784866 240 16056882394618576653 200 152 17203338792371349114 20626108 58 15051723184153581569 20645477 70 17846508057835745702 20693207 138 18196673979619735198 20832881 197 18198063581928266833 21033648 29 18261109686493292929 21756936 100 15213884704131865558 21792961 116 18266763354198676374 221357 26 18201435827352130397 22182313 1 18264775531052975427 22289505 5 18271240530464678588 22393880 68 18409718557269682599 23175994 123 18058471866499285758 23526113 38 18342463603867058242 23557571 272 18117002284675699371 23559900 14 18334304158543024014 238 59 17988640839157608390 3323516 105 18342463650768787630 3472631 163 17385732421126865391 350125 39 17533486834061816015 46194498 28 18199472236791208887 495365 180 17917136325322736312 5161694 15 18411144649035155630 59025328 239 17060054770846270612 6049 1 18266474280506654698 633830 44 18340190926581389781 7399639 24 17550670358147083770 7471813 234 16559037073417846936 77492 1 15625680387108969210 7808743 9 17748829647884028917 9709674 26 18268712877633251575 9925002 15 15316600345658838512 > 452.52 9.45 2.91 1.84 5.74 0.35 0.05 3.25 6.02 -0.35 -1.55 -0.64 0.11 3.74 > 1000.453 > 240.8 > 2 5 10 $$$$