10362631 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 42 43 44 45 46 47 48 17 8 8 7 7 7 7 6 6 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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 26 26 26 27 27 27 25 20 26 24 27 8 9 12 10 11 13 12 23 17 23 10 28 29 11 30 31 32 33 34 35 14 15 16 17 18 21 36 22 37 19 20 38 24 39 24 25 40 25 41 42 43 44 45 46 47 48 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 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 42 43 44 45 46 47 48 8.2569 -3.8738 -6.083 0.1623 2.5941 -0.8414 -3.2337 1.0294 0.8199 1.8942 1.6883 -0.9885 3.92 -2.2744 4.6404 4.6038 -3.3822 -2.4417 -4.6487 -3.7189 5.9701 5.9336 -1.9717 -4.8234 6.6168 -2.6875 -7.1606 1.6637 0.42 0.0736 1.4326 1.2263 2.5267 2.1735 1.037 4.1973 4.1383 -1.5548 -5.4795 6.4892 6.4273 -1.8588 -2.9985 -2.0462 -2.1533 -7.1168 -8.0865 -7.2222 -0.5747 2.689 1.0204 -0.4057 0.9808 -2.5516 -2.7949 -0.6304 0.0995 0.6043 1.3142 -1.1946 0.6176 -0.6055 -0.1258 0.9754 -1.4606 0.788 -0.8823 1.3389 -0.491 0.6102 -3.2677 0.5026 -0.123 3.4725 0.0943 -1.5068 -0.8366 0.3911 -0.6992 1.4347 0.4743 1.6832 2.135 -0.4688 1.5672 1.4029 -1.576 -1.0674 0.9081 -4.3431 4.5214 3.3725 3.2574 -0.4541 0.679 -0.5717 -0.5301 0.1116 -0.1258 0.1452 0.3624 -0.0521 -0.2068 1.316 -1.0706 1.5935 -0.7373 0.0271 0.154 -0.0097 1.1183 -1.0317 -0.1294 0.0707 -0.1657 0.032 0.9087 -1.2413 -0.1644 -0.0863 -0.2711 0.2311 -0.2483 1.135 2.2044 -1.8192 -1.5064 1.8633 2.4746 -1.6425 -0.4072 2.0468 -1.8125 0.1686 -0.2587 1.6704 -2.1628 -0.2272 0.2793 -0.6513 1.163 -1.1956 -0.2642 0.6192 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009E1F0700000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 127.409 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.835 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18272093752089005241 10299344 5 18040997337305947482 10411042 1 17978791539426541183 10670039 82 18410290277040251053 10730089 173 18409730655781143897 10835480 77 17988358286851215936 11524674 6 17489306403689726175 11796584 16 18343305903326741278 12107183 9 17902503792941963002 12166972 35 17822292439774315773 12236239 1 17822009834724787805 12390115 104 18129668487546866865 12596602 18 17312827112556981417 12645989 146 18058725948095669655 13782708 43 17344906532460398663 13885169 127 18412546488623528316 13911987 19 16127819711242023968 13914758 101 15625953009931431026 14117953 113 18334853892950972693 14251752 14 18410294697246874738 14251764 18 18186800271071325968 14294032 229 18267869389776916281 14840074 17 17167860872094637606 14856354 85 18409454708116120222 15021287 119 17385729080412890220 15042514 8 18265335195768151035 15183329 4 18410577275734709914 15419008 47 17560797723791591504 15575132 122 18040711433981052637 15849732 13 17675927598829884527 17349148 13 13830137217326287026 17492 89 17975697512872068438 17818456 19 18335988648605398172 17844677 252 18339928224859269920 19489759 90 18131634486807883242 19611394 137 17969236697422930011 20567600 75 17846782893162087052 21033648 29 17560785680850310602 21267235 1 18262240036001942083 21279426 13 18128542553074135262 21781055 127 17915206588095766889 22122407 14 16009040462346984045 22224240 67 14057003840393604160 23402539 116 18271519888275167703 23522609 53 17822876190750295364 23559900 14 18200024183154845680 23569943 247 16661749004958058610 249057 3 18408323311109970468 3004659 81 18335421284200737786 3009799 131 16558750109578199274 3298306 158 17988926673858992862 335352 9 18410290333138031237 350125 39 18410570652805494763 3545911 37 18412543210788060339 3610482 184 17968957395251329910 4073 2 18114465686477610330 44062 13 18200876300487689446 5265222 85 18270123551763799534 5385378 56 18200041629306876475 5486654 2 18411979162003525765 559249 180 18411138056577205134 59682541 35 10881692316613008228 59755656 215 18343302548054969278 59755656 520 18408878556087599111 6328613 192 18261396684818960972 7226269 152 18059859441652371632 9981440 41 18335707096841379347 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 525.85 18.21 2.66 1.05 17.81 0.22 -0.15 -1.4 2.76 -4.38 0.06 1.36 -0.09 -0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1133.516 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 8 14 15 2 4 7 9 5 11 12 3 6 10 13 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.18 10 0.37 11 0.37 12 0.41 13 0.1 15 -0.15 16 -0.15 17 0.31 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.47 24 0.08 25 0.18 26 0.28 27 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 5 -0.84 6 -0.62 7 -0.62 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 12 cation 3 6 7 23 cation 6 13 15 16 21 22 25 rings 6 14 17 18 19 20 24 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 17 23 rings 27 0 0 0 0 0 0 0 1 1