24787167 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 8 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 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 12 12 14 14 15 15 6 11 13 25 11 5 6 8 7 9 10 11 14 12 16 17 18 19 13 20 13 21 15 22 23 24 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 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 -0.1161 4.48 -2.2814 0.4526 -0.9885 0.8374 -1.9019 1.4777 -1.3272 2.1752 -1.4747 2.8238 3.1725 -3.3342 -3.9953 1.2613 -1.0807 -0.7772 -2.3807 2.4332 3.5889 -3.8772 -5.0713 -3.502 5.0315 1.719 0.4882 2.3827 -0.6435 -0.9725 0.6919 0.0256 -1.6029 -2.4433 1.0892 1.4574 -1.2243 0.1221 -0.1972 -0.8925 -2.6676 -2.9575 -2.9149 -2.6387 2.1441 -1.996 0.2771 -1.0099 -1.3532 -0.313 -0.036 0.1607 -0.069 -0.0689 -0.1523 -0.0178 -0.1472 -0.0354 -0.2488 0.0576 -0.0815 0.0408 0.0863 -0.2031 0.7147 -0.0622 0.6864 -1.0712 -0.4632 0.095 0.0652 -1.0155 0.6396 1.5642 0.1711 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A38DF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.3056 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.397 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18340200804541927032 10967382 1 18411136969533273582 11132069 177 18341887549831091402 11471102 20 18410851066482275607 12032990 46 18409736157391552975 12251169 10 18341051907908613138 12390115 104 18129399132356117512 12932764 1 17489010609354846542 13140716 1 18123188171395218451 13221675 6 18411138056139036870 13380535 76 18412261752891492350 13581323 91 18334575758740898934 14144814 61 18410855430200644850 14325111 11 18338796706697204676 15196674 1 18410573942212340678 15209294 21 17774453702329785833 15219456 202 18201158737388822750 15309172 13 18342463642564052843 15442244 35 18265892445925203298 15536298 74 18343019939723727022 15775835 57 18272936045918642930 16945 1 18411973697823904406 17844478 74 18334019388914609065 193761 8 17834677098009434119 200 152 18130776868139177389 20510252 161 18272653406995414841 20588541 1 18341897423765849407 20871998 184 18343302548318447103 21029758 27 18187935022600200493 21267235 1 18410020956646765358 21501502 16 18266175037229043712 2334 1 17690559010540431661 23402539 116 18342166795846447703 23463225 33 18408603660435821894 23559900 14 18054783980515892310 2748010 2 18267021648392481597 43471831 8 18262235508515815387 5104073 3 18338795607396379544 528886 8 18340481261632455194 53812653 166 18271803579344324138 69090 78 18272365399442102935 8809292 202 18189055450613278026 9709674 26 18412830170396316854 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.09 6.22 2.17 0.65 1.37 0.08 0.02 -0.19 0.81 -0.83 -0.12 -0.17 -0.06 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 631.459 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 159.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 22 1 -0.23 10 -0.15 11 0.71 12 -0.15 13 0.08 14 -0.15 15 -0.3 16 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 3 -0.57 4 0.03 5 -0.17 6 0.08 7 0.01 8 -0.15 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 15 hydrophobe 1 2 donor 1 3 acceptor 6 1 4 5 6 7 11 rings 6 4 6 8 10 12 13 rings 15 0 0 0 0 0 0 0 1 3