69113423 -OEChem-03282413063D 38 39 0 0 0 0 0 0 0999 V2000 0.0346 -2.3694 -1.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8545 -0.1144 0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 1.6974 -1.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5137 -0.2371 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 -0.8224 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6332 1.0949 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 0.1741 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5187 2.0882 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 1.4999 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6682 -1.2312 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 -0.9426 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5497 -1.5260 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -0.0811 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9119 -1.2476 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 0.1976 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 -0.3858 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 0.9953 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6327 1.2103 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 -0.0395 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 -1.7344 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3931 -1.1101 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0487 0.9269 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6519 1.5605 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7833 -0.2530 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 0.3514 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 2.3766 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 3.0019 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4764 2.2117 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4388 1.3456 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 -2.2570 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 -1.2304 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 0.3724 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 -1.6991 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2495 0.8673 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 -2.6739 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1176 0.3267 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8507 2.0684 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0141 1.4172 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 35 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 17 18 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 69113423 > 0.8 > 1 49 25 17 23 35 55 22 38 57 41 15 32 21 24 53 29 45 12 19 42 7 31 28 10 54 11 4 39 26 47 36 56 51 52 50 9 37 3 18 6 46 13 8 5 16 30 14 2 20 44 34 40 43 27 48 33 > 16 1 -0.53 10 0.14 11 -0.14 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.66 18 0.06 2 -0.23 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.45 > 5.2 > 4 1 1 donor 1 3 acceptor 6 11 12 13 14 15 16 rings 6 4 5 6 7 8 9 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 041E964F00000001 > 38.8181 > 20.297 > 10014705 185 18340488988494749128 10498660 4 18413108389740103928 106641 1 13912622566694129437 11796584 16 12031782548877389957 12251169 10 13551191117096038146 12555020 224 17703240550533896678 12596602 18 14273748360053911749 12633257 1 15213301966953147788 12670546 177 17989199369837400863 12730499 353 18260275118264926027 12824470 246 11167677459665853844 12969540 114 18335688447507635709 13544653 18 8862942762299133289 13583140 156 18260558830629681474 14123255 52 18334856142975335994 14178342 30 15213311824018916683 1420 369 9943810001457442900 14252887 29 12251898170855532544 14420673 8 11605861409716775880 14911166 2 17489583455124142003 15209294 21 16370443332878687251 15238133 3 17385438830781154516 16752209 62 17203332165220948650 17834072 8 18342464725238254822 17959699 21 18409166619048061440 1813 80 13398630571379690099 18186145 218 18060137665032650018 192875 21 17417813920300459200 193927 3 11383833817756398709 19784866 140 16343981378228027655 19784866 240 11887959873179310200 19862831 5 17988926690906284802 200 152 15698008435353453754 20374829 77 13542466445084858889 20645476 183 18341889727206008807 20645477 56 18041001726430136827 20645477 70 17988938760112916622 20871999 31 17916577782053369759 212847 35 18113335293628579472 21475661 188 17530960285069315613 21637258 2 11887665144355582101 22079108 93 17312824892253788899 221357 26 18341611482034122788 22713019 99 15626219117662713047 23114952 82 17912645705371273479 231179 274 18335423465384663250 23227448 37 18264771128405236485 23379529 103 15120940864722726429 23402539 116 16988855947013392488 23402655 69 18343308084890169392 23557571 272 17895212003783714043 23559900 14 17274822515187173496 2748010 2 17272545469176420859 2838139 119 18187632583999011621 33382 64 11887952172651127917 4028521 119 18411703209658633488 463206 1 14836132030832260324 474 4 17458067074999668325 57724786 102 17313385699477874860 633830 44 17967248732691182578 76465 3 13614248040403341588 > 352.82 10.6 1.98 1.22 1.92 0.09 -0.2 6.78 3.32 -0.38 0.52 0.2 -0.11 0.49 > 732.284 > 198.6 > 2 5 10 $$$$