29970331 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 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 10 11 12 9 24 12 25 13 26 14 8 14 23 9 12 16 10 17 11 18 13 19 20 21 22 15 27 28 29 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 7 9 12 16 1 1 9 3 10 8 17 2 1 10 1 9 11 18 1 1 11 2 13 10 19 2 1 12 2 8 4 20 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 -1.2842 -1.5471 0.2237 0.2508 -4.277 3.2173 2.0492 0.7137 0.1813 -1.267 -2.1251 -0.2392 -3.5329 3.1885 4.448 0.7725 0.8058 -1.6962 -2.1918 -0.2834 -4.036 -3.5144 2.1472 -0.0902 -0.1042 -5.1696 4.408 5.3129 4.558 -1.5825 1.0203 -1.2372 2.4975 0.8532 -0.687 0.3989 0.1533 -1.1904 -1.3857 -0.1627 1.2994 -0.3001 -0.0453 0.3685 0.0945 -2.0064 -2.2788 -0.0212 1.4593 -1.184 -0.3614 0.8775 -2.1156 3.2408 0.7423 0.0536 -0.1019 1.4553 -1.3609 -0.235 1.8444 -0.3325 0.1096 -1.2976 0.3983 -0.0932 0.419 -0.0124 0.3223 0.2684 -0.2419 -0.2508 0.4621 -1.189 0.0377 0.4553 1.4088 1.3532 0.1623 -1.3351 1.2893 2.1193 0.1839 -0.2601 1.5088 -0.0135 0.4116 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01C94F9B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.3694 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.804 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10353120 184 18260829310442199372 11132069 177 18411138038985476488 11401426 45 18412257341980781997 12032990 46 18411145748588968331 13024252 1 17531249482275508458 13221675 6 18408321086042506955 14115302 16 17530973505447708810 14713566 1 18201719587177063403 14911166 2 18408316705397320333 14943859 89 18334012800123716195 14993402 34 18342167869788582175 15048467 5 17203611484050178153 15775835 57 18333447629629907323 16945 1 18336273391914687379 17846911 113 18407757032393260472 18186145 218 17749386005299722190 18511873 20 18408886273594787733 187816 3 18186523206867753330 200 152 16056883516132574142 20201158 50 18202567289341302286 20279233 1 17918279761960687422 20645476 183 17313682545483141326 21501502 16 18050005789910501780 22112679 90 18122873573831622755 22344851 262 18130505335489621454 23402539 116 18340195363044937142 23559900 14 18409731786053615124 2748010 2 17973722772961122785 528886 8 18343578551248625851 53655031 270 18187923937131016241 69090 78 18131066039117131110 7364860 26 17983856971429216568 81228 2 18337123263175126312 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 267.09 6.4 1.66 1.01 2.04 0.53 0.08 0.64 -0.44 -0.44 -0.09 0.28 -0.43 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 535.142 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 156.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 13 5 11 2 4 12 10 3 9 6 8 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.34 10 0.34 11 0.28 12 0.56 13 0.28 14 0.57 15 0.06 2 -0.56 23 0.37 24 0.4 25 0.4 26 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 0.3 9 0.28 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 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 2 8 9 10 11 12 rings 15 5 5 0 0 0 0 0 1 2