3543650 -OEChem-03282414153D 30 31 0 0 0 0 0 0 0999 V2000 2.4074 2.7686 0.2449 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 0.3639 -1.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 -2.1036 -0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2934 0.9113 -0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 0.1414 0.0176 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3927 1.1316 0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 -0.4258 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 -0.2899 1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 -0.1039 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 -0.9017 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 0.1535 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 -0.6447 2.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 -0.1868 -2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 0.0547 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1355 0.5079 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -1.1864 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 1.1744 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2308 -1.2711 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9536 -0.0934 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0112 0.2680 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 -1.6929 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 -0.5098 3.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 -0.0129 2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 1.0868 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4856 -0.5857 -2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4804 0.8092 -3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 -0.8342 -3.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -2.1251 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7322 -2.2282 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0385 -0.1053 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 10 2 0 0 0 0 4 15 2 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 24 1 0 0 0 0 6 17 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 3543650 > 0.6 > 2 3 8 4 10 1 5 9 6 7 > 24 1 -0.18 10 0.62 11 -0.14 12 0.14 13 0.14 14 0.12 15 0.71 16 -0.15 17 0.49 18 -0.15 19 0.16 2 -0.23 20 0.15 24 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.57 5 -0.55 6 -0.62 7 0.01 8 -0.14 9 -0.06 > 3 > 6 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 2 7 8 9 11 15 rings 6 6 14 16 17 18 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0036126200000002 > 58.0538 > 30.447 > 10366900 7 17530681039211877010 11132069 177 17095526197237626855 11471102 20 18412265030357168834 11640471 11 17632302323414551780 12119455 92 18333731308162490419 12236239 1 17632857499498194871 12251169 10 16008751316162627015 12507557 5 18341614849535766288 12633257 1 16805606992336718057 12670545 47 17458347480487181269 13583140 156 18340494460093323227 14115302 16 16917343753354845478 15295992 7 18187646941942579296 15342168 16 18264491852436412052 15653759 3 17385724711987596248 16752209 62 15913047578024189251 16988056 13 13742384863073834352 1813 80 17555462730286424366 18186145 218 18413099572288082014 18219364 16 18335142033283889602 18335252 114 18200303313575648477 187816 3 15482667966609888431 19049666 15 17532080605976839210 192875 21 17775570827338997768 19862831 5 17203607094646147363 200 152 17775564234447906427 20510252 161 16660917773513175461 20600515 1 16443645527201021703 20645476 183 17560794442499328351 20645477 70 18337671919625144422 21033648 29 17895459388919557965 21486144 27 18261387905520361084 21618674 57 17894629219286146096 2297311 6 16226336914989237710 23175994 123 18261962855596667668 23402539 116 14979671057682887697 23557571 272 16805890563315563527 23559900 14 16660926552521793410 2838139 119 18198336261525014733 3268164 11 14979677646094297817 351380 180 18409449176398748273 4409770 3 15105543943109906535 474 4 18202285801136960774 602551 16 16371014048138242018 74978 22 18271243945216483318 77492 1 17561082488285423271 81228 2 17172367937892933042 90316 7 15140673674993576623 9971528 1 17989488507552829176 > 365.31 9.57 1.69 1.63 1.61 0.8 -0.01 2.05 0.05 1.86 0.04 -1.99 -0.29 0.15 > 773.349 > 205.6 > 2 5 10 $$$$