10611195 -OEChem-03292409453D 27 29 0 0 0 0 0 0 0999 V2000 5.2817 0.4324 0.0537 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 -2.1648 -0.0359 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 2.5378 -0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 1.9193 0.0276 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 -0.7457 -0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 0.8907 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 -0.4295 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 0.2049 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 -0.1615 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6228 1.6724 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 1.1915 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 -1.4603 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 0.1556 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 -1.1692 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 -0.3329 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 -0.3330 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4933 -0.6783 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4609 -0.6785 1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1527 -0.8510 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 2.8808 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 2.2214 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 -2.4983 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 -0.2002 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 -0.2005 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0321 -0.8125 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9746 -0.8130 2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2048 -1.1200 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END > 10611195 > 0.6 > 1 2 > 27 1 -0.19 10 0.63 11 -0.15 12 -0.15 13 0.19 14 0.19 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 4 -0.55 5 -0.63 6 0.12 7 0.18 8 0.36 9 0.09 > 1 > 6 1 3 acceptor 1 4 donor 1 5 acceptor 6 4 5 6 7 8 10 rings 6 6 7 11 12 13 14 rings 6 9 15 16 17 18 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00A1E9FB00000001 > 53.8498 > 30.477 > 11471102 20 18409165553848471836 11796584 16 16733255790071072234 11806522 49 18409165511088657508 12032990 46 18335423456319942496 12107183 9 17198002699312344195 12236239 1 17775288296375136683 12553582 1 18342172284540215238 12596602 18 16988562454470482147 13140716 1 18051410961845065024 13544653 18 18408044004796208733 13760787 5 18411140268131532061 13862211 1 18410851075325605994 14252887 29 18201728340267801358 14386348 63 18041000669625582507 15196674 1 18338797819162260620 15375462 189 18131353033095207641 17357779 13 18261098682633905317 1813 80 18270415943956689069 18186145 218 17385441020902836345 200 152 18342734118134396861 20281475 54 18272929440327487535 20645477 70 18409162199431976326 21267235 1 18411707560930067638 21641784 216 18114479889439151828 221490 88 18337392639238993772 22646028 1 18060699498479339783 23175994 123 18113902680436354349 23402539 116 18412822482404330695 23559900 14 17821445759759168362 26918003 58 18040997362384616067 2871803 45 18260545597998615002 312423 11 18337685109231742500 3286 77 17274812575810067035 34797466 226 16443077113648480959 465052 167 18343025518580595063 5104073 3 18268143172244725344 5283173 99 18042674027824133901 573450 72 17060340730101010843 602551 16 15195275482252591255 77492 1 17703796976589931989 83771 10 18342737407731328929 9709674 26 18337678516335993998 > 360.63 10.43 1.82 0.93 0.36 0.63 -0.02 -4.1 -0.14 -1.18 0.03 1.26 -0.14 0.07 > 804.089 > 191.4 > 2 5 10 $$$$