19168241 -OEChem-03292411123D 41 43 0 0 0 0 0 0 0999 V2000 0.5196 -0.9689 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 0.6627 0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 0.2050 -0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 2.0615 0.1076 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 1.4211 0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6937 -1.1911 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1010 0.0684 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 -2.4320 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 1.3811 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 2.5119 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 0.1480 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3951 -0.1343 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0835 -1.3076 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8982 1.2112 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5619 -3.0051 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8806 -0.1647 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 3.9237 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 1.0946 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 -1.5203 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 0.4494 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4102 -2.3226 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 -0.3531 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6757 -1.7390 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 -3.1934 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9417 -2.2808 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5601 -2.2820 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1635 -0.6418 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 2.2089 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 -2.2978 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 -3.9251 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 -3.2434 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9627 -0.2554 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 4.0609 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0709 4.1815 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 4.5839 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9092 1.9841 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -2.0632 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7928 1.5254 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3146 -3.4021 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 0.1008 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5636 -2.3637 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 27 1 0 0 0 0 4 10 2 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 17 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 19168241 > 0.8 > 1 17 19 16 14 18 6 11 21 5 13 8 9 20 15 10 2 4 3 12 7 > 32 1 -0.57 10 0.39 11 0.63 12 0.12 13 -0.15 14 -0.15 16 -0.15 17 0.06 18 -0.15 19 -0.15 2 -0.11 20 -0.15 21 -0.15 22 -0.15 23 -0.15 26 0.15 27 0.4 28 0.15 3 -0.46 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.51 40 0.15 41 0.15 5 -0.49 6 -0.14 7 0.1 8 0.14 9 0.45 > 4.2 > 8 1 1 acceptor 1 15 hydrophobe 1 3 donor 1 4 acceptor 1 5 acceptor 5 2 4 9 10 11 rings 6 12 19 20 21 22 23 rings 6 6 7 13 14 16 18 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 01247BF100000001 > 87.9062 > 40.598 > 10622 236 17557962212157974567 10906281 52 18198925650605227693 11045515 52 18187365381373075612 11135609 12 17751654370886826971 11405975 8 18341617078856011897 11578080 2 14058726814570570084 12516196 113 18341891883558594512 12553582 1 18336530634533134619 12555020 224 18410002248565621031 12596602 18 14476946900817822518 12788726 201 18190739730965566264 13402501 40 18411138013205565127 13533116 47 18268145547509286823 13685833 64 18409171017421470787 13862211 1 18410572851733941074 14341114 176 18412266168270515601 14420673 8 18409452453601479563 14790565 3 17331401974018302273 14866123 147 17909553852524537281 15042514 8 18196935466172123500 15183329 4 18408601435822480923 15196674 1 18411418423014152719 15352361 1 18411699876737481990 15927050 60 17767400554713737020 16087824 20 18339081459019422461 17492 89 18122343742656091099 17857418 61 18412543210508557014 1813 80 17603301548954433484 19141452 34 18412825780955174783 20286276 3 18120097431799534563 20403669 9 18341898467590803638 21065198 57 18267021837745543243 21267235 1 18410299125073378715 21279426 13 18265613187014324783 21478907 32 18266458698724143520 221490 88 18192155003908809042 22950370 63 18411420587946617332 23402539 116 18342734083410694317 23559900 14 18340480179469553793 23622692 118 17986942141438702967 3004659 81 18187366506917581766 314173 41 18409167722996769386 335352 9 18411136922916465637 3421961 26 18341890831392295160 3680242 22 18189049811453262978 4015057 19 18268700779332669605 4073 2 18188212121321578986 4214541 1 18411136939996016709 46194498 28 17603866753581108108 463206 1 18334860528110974426 465052 167 18201721734871747126 5104073 3 18200599210882987553 559249 180 18411416181552888135 59755656 215 18337957775394735222 6138700 20 18338516331475143719 8863177 126 17970080031078304555 9709674 26 18265333005197303187 9981440 41 17402042800052658569 999808 66 17895490184594479027 > 447.54 13.69 3.41 0.67 0.76 1.36 0.06 -6.42 -0.87 0.38 0.5 -0.17 -0.19 0.44 > 968.81 > 244.8 > 2 5 10 $$$$