20627475 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 8 8 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 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 10 31 12 32 4 5 6 7 8 9 15 10 11 16 17 18 19 20 21 22 23 24 25 26 27 13 12 28 14 14 29 30 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 0.3828 -3.4335 1.2811 2.2115 -0.1901 1.4748 1.6744 1.8185 3.7089 -0.5511 -1.1588 -2.4885 -1.8807 -2.8494 2.1503 0.8746 2.5138 1.2143 2.6326 1.7769 0.9274 1.9313 0.7875 2.4594 3.9402 4.0634 4.2986 -0.9346 -2.1758 -3.8818 -0.0508 -4.2962 2.2915 -1.6582 -0.4388 0.1717 -0.0359 -1.9735 0.126 -0.2662 -0.1129 1.3063 -1.0321 -0.6862 1.6521 0.656 1.2625 -2.4059 -2.2334 -2.489 -0.2812 1.2151 -0.1381 -1.346 0.0052 0.2247 -1.1778 0.234 0.4147 -2.0897 2.6937 0.9385 3.1547 -1.2404 -0.241 0.2373 -0.5124 0.6104 -0.2448 -0.6117 -1.9044 2.0315 0.4143 -0.1257 -0.1231 0.1178 0.1152 0.2369 0.6008 -1.4219 -0.8419 0.3186 -2.2467 -1.9094 -2.6633 2.1683 2.2752 2.7728 0.5112 -0.5601 1.1731 -0.2035 0.2105 0.4247 -0.129 0.4021 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013AC01300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.9886 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.402 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107287 299 17418372476333382014 10857977 72 18341889701604347457 11132069 177 18410566284576023344 12326174 3 16443928075850984254 12382932 28 18339641148680430065 12423570 1 15303686912408385172 12932764 1 17418371385285283247 13214271 11 18342729715492413644 14115302 16 17313387889193770683 14178342 30 18343026575448342547 15219456 202 17988361464615032206 15852999 172 17976232674492034437 16945 1 18411711980066124509 17804303 29 17907584622978296830 18175812 5 17988633103963641160 19010151 120 17023177245487266564 20361792 2 16371289900892245158 20511035 2 18055352431530681303 20539784 86 16558757848655949755 20645464 45 17846779576909341927 20645477 70 17975975681399291855 20653091 64 17968098693359288437 20715346 28 17846786191296095535 20871998 184 18343579642375852687 21501502 16 18128251177733648178 21501925 9 18268989950743107619 22112679 90 18187377509922330261 22802520 49 17914069606772042950 232386 152 18261112993053225143 23388829 49 18126833022645563023 23402539 116 18341037597062038103 23419403 2 12518636599208887464 23552423 10 18115603538518860151 23559900 14 17982458097003328310 2748010 2 18269844116416506615 5084963 1 17977115560611663221 53812653 166 18131350769599781417 77492 1 17603875476801772500 81228 2 18338521816201037329 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 276.37 4.82 1.81 1.29 0.46 0.14 -0.09 -0.89 -0.99 0.8 0.19 -1.12 -0.03 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 566.359 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 160.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 2 8 9 3 5 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.53 10 0.08 11 -0.15 12 0.08 13 -0.15 14 -0.15 2 -0.53 28 0.15 29 0.15 3 0.14 30 0.15 31 0.45 32 0.45 5 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 donor 3 3 6 7 hydrophobe 3 4 8 9 hydrophobe 6 5 10 11 12 13 14 rings 14 0 0 0 0 0 0 0 1 7