52097261 -OEChem-04182420373D 37 40 0 0 0 0 0 0 0999 V2000 7.2284 -2.0269 1.3095 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4399 -1.9732 -0.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 0.9984 0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 2.8875 1.5282 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 -0.7060 -0.1771 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2927 0.9454 1.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 -0.6094 -1.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9318 1.2597 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 -0.2170 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 -0.1107 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 1.6608 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 2.0236 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 -2.1771 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3381 -1.1875 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 0.8277 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1722 1.7754 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 0.1385 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 1.9151 -1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 1.3739 -1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3867 -3.4737 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6683 -0.0895 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 -0.3028 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7955 -0.7591 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7530 -0.9724 1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8378 -1.2006 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8224 3.0068 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3200 -1.1059 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 2.4253 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 1.3888 -2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 -4.3051 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4083 -3.5863 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4148 -3.5484 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 0.2419 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 -0.1445 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1955 -1.5420 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6337 -0.9301 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7725 -1.3110 2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 16 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 34 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 M END > 52097261 > 0.6 > 1 8 12 11 2 6 10 9 4 3 7 5 > 34 1 -0.18 10 0.49 11 0.09 12 -0.11 13 -0.06 14 -0.14 15 0.09 16 0.77 17 0.05 18 -0.15 19 -0.15 2 -0.06 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.28 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 4 -0.57 5 -0.12 6 -0.66 7 -0.85 8 0.03 9 0.49 > 2.2 > 9 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 3 5 7 10 cation 5 2 5 9 13 14 rings 5 3 11 15 18 19 rings 6 17 21 22 23 24 25 rings 6 5 6 8 9 10 16 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 031AF0ED00000001 > 72.8893 > 45.804 > 10 15 17203317911026002090 10319926 262 17774728575830959664 10622 236 18264201585925578935 11545043 162 17917991655280080944 11796584 16 18411983520456555364 11991303 11 16372957799912765533 12166972 35 18114461283671668015 12236239 1 18261399944255955284 12523318 42 18060420196761265137 12596602 18 18413103979093398088 12633257 1 16343417426924773062 12839892 36 18273219690080925743 13009979 54 18337684086892902077 13103583 49 18410860919269361656 13533116 47 18262801903175133760 13540713 5 18265070157109341741 13583140 156 16988555763022087484 14178342 30 18200040546721553133 14556957 393 15648194971422490838 15183329 4 13767920192137864804 15188451 53 18343013410946195223 15348495 7 17846493717135149520 17349148 13 18335990847538742215 17780758 139 18343014463165658208 17857418 61 18334015003489346694 17913733 40 15339120113511952846 1813 80 17967825911918586164 18222031 100 18040430006148326164 19784866 240 18040998453258764997 20028762 73 18408882937012659258 20843269 155 18339919432454891203 21033648 29 16343711997209569481 21315759 148 17846498102676618178 22061861 79 15647057058016801434 22950370 63 18187649077010641692 23522609 53 18045251313434848076 23559900 14 18270956959860646457 25147074 1 18262819439405641741 270888 7 10303823089429567762 2838139 119 9439392541631366026 3004659 81 18261110837254001311 312425 54 17917436354621514666 314194 84 17822017488931626384 351380 3 18186239520062246938 397830 11 18130494298220308168 4409770 3 18043805377997463669 484985 159 18188478082881457541 5104073 3 17916035727548107209 559249 180 18334294237089266769 5874358 3 17201061859417546599 6058803 2 18193016991557339797 6691757 9 18200597969812161753 7970288 3 18260260846268475410 96874 4 18334850645222668010 > 483.81 15.96 2.92 1.48 11.68 0.83 0.06 14.66 -3.89 -3.56 0.08 0.79 -0.45 -3.44 > 1068.806 > 261 > 2 5 10 $$$$