19168241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 6 6 6 7 8 8 8 9 9 10 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 11 4 11 12 5 7 27 10 9 7 8 13 14 15 24 25 10 11 17 19 20 16 26 18 28 29 30 31 18 32 33 34 35 36 21 37 22 38 23 39 23 40 41 2 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 5 -1 3 9 11 10 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 0.5196 2.262 -1.7041 2.3148 -1.1245 -3.6937 -3.101 -2.8646 0.1568 1.0985 0.9738 3.3951 -5.0835 -3.8982 -2.5619 -5.8806 0.6616 -5.288 3.2698 4.6609 4.4102 5.8013 5.6757 -3.4088 -1.9417 -5.5601 -1.1635 -3.4735 -1.9871 -1.9762 -3.483 -6.9627 0.0505 0.0709 1.531 -5.9092 2.3381 4.7928 4.3146 6.787 6.5636 -0.9689 0.6627 0.205 2.0615 1.4211 -1.1911 0.0684 -2.432 1.3811 2.5119 0.148 -0.1343 -1.3076 1.2112 -3.0051 -0.1647 3.9237 1.0946 -1.5203 0.4494 -2.3226 -0.3531 -1.739 -3.1934 -2.2808 -2.282 -0.6418 2.2089 -2.2978 -3.9251 -3.2434 -0.2554 4.0609 4.1815 4.5839 1.9841 -2.0632 1.5254 -3.4021 0.1008 -2.3637 -0.1232 0.0118 -0.0697 0.1076 0.0202 -0.1874 -0.0964 -0.2589 0.0335 0.1223 -0.0401 -0.0277 -0.2128 -0.031 1.1221 -0.1474 0.2129 -0.0564 -0.1235 0.0279 -0.1636 -0.0123 -0.1081 -0.8343 -0.8285 -0.2809 0.0163 0.0404 1.7291 1.0283 1.6646 -0.1665 1.1088 -0.6698 0.2677 -0.0053 -0.1719 0.1026 -0.238 0.0309 -0.1394 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01247BF100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.9062 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 447.54 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 968.81 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 19 16 14 18 6 11 21 5 13 8 9 20 15 10 2 4 3 12 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 1 1 0 0 1 4