69755236 -OEChem-03282420523D 27 28 0 1 0 0 0 0 0999 V2000 -5.3603 -0.0194 0.2872 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 -2.2249 -0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 2.6008 0.6882 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 0.1066 -0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 0.3253 0.4583 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8315 -0.8323 -0.3603 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2274 1.3728 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 -1.0823 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4547 1.5140 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 0.0763 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 -2.0415 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4816 -0.9482 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 1.0714 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 -0.9778 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 1.0419 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6467 0.0173 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 -0.5851 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5959 2.2362 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5189 1.3679 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 0.3474 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 -2.3230 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7147 -1.8303 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 -2.9078 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 -1.7140 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 1.8652 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 -1.7759 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 1.8187 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 M END > 69755236 > 0.6 > 1 3 2 4 > 20 1 -0.18 10 0.12 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 2 -0.57 20 0.37 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 4 -0.48 5 -0.73 6 0.36 7 0.36 8 0.57 9 0.57 > 1.8 > 5 1 2 acceptor 1 3 acceptor 1 5 donor 6 10 12 13 14 15 16 rings 6 4 5 6 7 8 9 rings > 16 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 0428616400000001 > 62.3196 > 25.372 > 10608611 8 18408318874171571677 11132069 177 18187081814878452013 11471102 20 18412262822174299047 12032990 46 18262521390123203143 12236239 1 17060338526292028157 12251169 10 18411133645429137514 12403259 226 18262794056137723069 12403259 415 18186516584181547309 13140716 1 18410292557430469659 13296908 3 18113904874700301899 13675066 3 18113904883817692257 13922767 16 18412543197871529466 14866123 147 16610542286661230802 15219456 202 18408039615387176317 15536298 74 18410294722467961343 15775835 57 18059575866035589741 16945 1 18342176609609296550 17802600 8 18334856078519048111 17804303 29 18262242105595631246 1813 80 17058392292533370086 18175812 5 18335423482332586447 18186145 218 18201725054343305373 19026448 5 17704071807236411565 19049666 15 18189890911993940989 200 152 18202558458988742591 20201158 50 18336549322094185863 20279233 1 18261115183824110699 20528008 55 18335420188382586663 20645477 70 18341895173303317367 20671657 53 18127700335488323606 21041028 32 18201157629229621352 21267235 1 18336557009980306591 21730867 7 18410858780317294688 22854114 111 18342457070931598616 22854114 59 18412826910673985353 23402539 116 18410568458467499399 23557571 272 17458620108148118173 23559900 14 18113904865857231246 2748010 2 18334859445567621644 31174 14 18409725158180703140 3286 77 18336547122854327972 495365 180 18272076210899041193 5104073 3 18409172121380904547 69090 78 18410290329012180447 7364860 26 18413108359738324452 77492 1 17060336331627114973 8809292 202 18114471080086212771 9709674 26 18261678172511703379 > 309.44 8.05 2.11 0.8 6.24 0.25 -0.01 -0.62 -1.01 -2.39 -0.15 0.07 0.1 0.85 > 647.67 > 175.8 > 2 5 10 $$$$