60240826 -OEChem-05042419263D 56 59 0 1 0 0 0 0 0999 V2000 6.0618 -1.0091 1.2080 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9113 -3.3291 -1.5769 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7514 3.1307 1.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2486 -1.1419 -0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 2.4328 -0.8710 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8282 -1.4525 -0.8718 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6649 -1.4517 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5002 -1.8822 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3747 -2.9471 1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2699 -3.3918 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6270 -3.7802 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 0.2969 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2169 1.0491 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4495 0.7464 -1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8057 2.0549 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 2.4554 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2713 1.4497 -1.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6274 2.7581 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 3.2125 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2585 -1.6680 -0.4667 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7045 -0.3008 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 0.0345 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 1.6211 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 0.4872 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 2.4423 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9507 -2.2493 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4564 1.1686 1.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 1.9631 1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3813 -2.6996 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7165 -0.9192 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3347 -1.1359 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2604 -1.5823 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9016 -1.6590 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 -3.1592 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5948 -3.2363 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6235 -3.7123 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2234 -3.9191 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3428 -3.6179 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3757 -4.8464 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 0.6953 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1366 0.4983 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7592 -0.0310 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 2.3006 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 1.2056 -2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3178 3.5377 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 3.4721 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 4.1534 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5394 -0.8448 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 1.9008 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 0.1747 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 -1.7412 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1759 1.4440 2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 2.8417 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1394 -3.5657 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 -2.2680 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5557 -3.0765 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 26 2 0 0 0 0 3 25 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 5 49 1 0 0 0 0 6 21 1 0 0 0 0 6 26 1 0 0 0 0 6 51 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 15 18 2 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 26 1 0 0 0 0 20 29 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 50 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 60240826 > 1 > 1 55 27 56 87 69 23 79 92 37 30 59 15 90 17 73 5 105 14 86 11 47 51 85 101 45 81 50 82 19 62 58 97 80 71 13 103 24 35 10 52 104 76 84 3 98 91 102 53 89 54 66 8 9 31 57 41 20 63 16 77 83 93 72 99 22 64 88 75 7 106 2 48 70 21 46 100 68 65 96 42 95 36 6 34 44 61 74 33 67 29 60 18 43 49 25 32 39 12 26 78 38 94 4 40 28 > 34 1 -0.33 12 0.41 13 -0.14 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 0.44 2 -0.57 20 0.29 21 0.12 22 0.1 23 0.09 24 -0.15 25 0.54 26 0.57 27 -0.15 28 -0.15 3 -0.57 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.15 49 0.37 5 -0.73 50 0.15 51 0.37 52 0.15 53 0.15 6 -0.55 7 0.27 8 0.27 > 7.8 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 1 6 20 21 22 26 rings 6 13 14 15 16 17 18 rings 6 21 22 23 24 27 28 rings 6 4 7 8 9 10 11 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 039733BA00000001 > 66.2507 > 45.69 > 10042902 136 18260833691388372093 10169797 241 17989213668200228198 10864689 126 18262510408588490815 10981352 41 18270674380808035903 11387372 6 18338241466821944457 11399510 152 17774994743639511889 117089 54 18410580603960409119 11756154 5 18411694362173813614 11796584 16 18189041011012629168 12342043 65 18341323453106097664 12422481 6 18131354146035160431 12623949 98 18338799034559332620 12633257 1 16127814213990073873 12655364 74 9075679584100563882 12717326 120 18261664910380908810 12988421 55 13470685906587307357 13383661 66 18411989069607465786 1361 4 18263362483045612234 1361 87 18337668616261998589 13782708 43 18411696557023135466 14211702 104 18408884070334528875 14251764 30 18410294700650422132 14251764 75 9366809389730823447 14420673 8 18410576159154132197 14556957 393 14851878110999486031 14848178 5 18044650039582526977 14950920 106 17489311910248723259 15510800 12 18410284831184886463 17138139 8 17676482831149146576 17627616 140 17750786650128532467 18608769 82 18408886209582111798 19438510 23 10375872952800429605 20621476 21 18340207397458826516 20775438 99 17386857273779430104 21196832 93 18336273379663191158 21307412 95 18261664905811199381 21585480 29 17698707431200726219 22889206 1 17336460213385801873 229767 8 18117004488569806163 23424784 1240 18412265064152671331 25122255 55 18408886235019216553 2748736 6 10231763258050938067 2838139 119 9007063439581180785 3089732 80 18410856542586813310 312425 54 18201162066263089417 3459 39 12103846730820059065 3862424 121 17532391918281597515 4073 2 18340484461515141560 437795 70 18187088368387052035 4435113 14 18056771931439675486 474113 269 18058718226693732319 484989 97 18342181013006193206 54583773 228 18409454679580968854 56633871 153 18200025274340205175 7970288 3 18333726923095625369 8863177 126 18411699885369523658 9980921 52 17771047591923757271 999808 66 18342739576900751846 > 573.97 19.81 5.08 1.58 3.91 1.76 -0.03 23.92 -0.9 -3.67 0.03 0.64 -0.04 4.4 > 1213.306 > 322.2 > 2 5 10 $$$$