151194 -OEChem-04232423513D 40 43 0 0 0 0 0 0 0999 V2000 6.4826 -3.0002 -0.5588 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 0.9390 0.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 -0.3861 0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 -0.3006 0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 -3.5610 0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2768 2.0001 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1106 2.0884 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8543 0.7378 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3218 0.5294 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 0.9068 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 3.1647 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 -0.9162 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 3.3409 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3808 4.4039 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 4.4918 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 0.0049 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1182 -1.4055 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 -1.7141 -1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3640 -0.0252 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -0.9004 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5083 -2.7335 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 -3.0284 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3730 -0.9532 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0941 -1.8285 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2380 -1.8549 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6268 0.8976 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8747 1.1235 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0944 3.1390 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 3.4553 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 1.6899 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9591 5.3012 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 5.4574 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1025 -0.7918 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 -1.3454 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4822 0.6709 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2099 -0.8920 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8052 -3.1809 2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 -3.7094 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2586 -0.9624 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9766 -2.5235 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 10 2 0 0 0 0 5 21 2 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 M END > 151194 > 0.8 > 1 33 31 28 6 27 20 21 9 15 22 16 25 18 13 29 26 2 17 11 24 12 32 30 14 3 19 23 8 10 4 7 5 > 36 1 -0.18 10 0.41 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.6 20 -0.15 21 0.16 22 0.16 23 -0.15 24 -0.15 25 0.18 28 0.15 29 0.15 3 -0.31 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.31 40 0.15 5 -0.62 8 0.17 9 0.29 > 4 > 8 1 2 donor 1 3 acceptor 1 5 acceptor 3 2 4 10 cation 6 16 19 20 23 24 25 rings 6 3 4 6 7 8 10 rings 6 5 12 17 18 21 22 rings 6 6 7 11 13 14 15 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00024E9A00000001 > 90.6708 > 40.624 > 10254770 206 16388733399591773770 10411042 1 18409731793868258659 11056379 131 18265616472796051156 11809386 21 18191020106726561050 12107183 9 18341066194077557787 12363563 72 18335989752132197187 12403259 226 18342731906405951584 12422481 6 17489593350576253414 12788726 201 18261398845155686874 13140716 1 18411138060972646337 13690498 29 18270413689742404638 13782708 43 18131349662527620702 138480 1 15384152432993348029 13899415 180 18337663217440595487 13955234 65 17691692603208851865 14844126 61 18264492784549368555 14863182 85 17904761433727346444 14866123 147 18339646612485687113 14950920 106 16200425913952814090 15042514 8 18338239262992376033 15230672 131 17544763331408236006 15250474 111 17899408698028466714 17492 89 18122906697215592723 17539 30 18337665309216788933 17859628 70 17832710449827884865 1813 80 18270131222021248855 18927931 339 18339083683448121366 19141452 34 18272092647860416665 19246450 95 10878053886977471262 19427546 20 18262243201392969428 20101258 96 18409736144617466681 20505436 4 17245559867527922000 21065201 7 18195236729629025232 21307412 95 18339916027109724535 21796203 349 17976855225485342938 22122407 14 15769766931842363161 22849339 104 17980213993258951428 22950370 63 18410301344927762611 23557571 272 18198623233621462260 23559900 14 17982724174716980392 3103668 31 18188762848384190893 3421961 26 18195245744222339705 4073 2 18196932172438362970 44062 13 18196091037089286662 4409770 3 18191023396587074805 463206 1 18260831548263423875 5104073 3 18201432516348583586 5309563 4 18410575119213468395 59755656 520 17832138329771854868 613672 6 18265594628218207707 6669772 16 17474963498086910748 6673363 416 18339938086917046068 6700243 42 17770256832456215772 7399639 24 18128517414899947496 7970288 3 18338515347474445955 > 496.43 12.41 5.65 1.03 14.61 4.54 0.03 -17.73 0.05 -5.11 -0.93 -0.18 -0.59 1.23 > 1091.822 > 265.9 > 2 5 10 $$$$