3779 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 8 7 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 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 5 29 13 31 15 32 6 7 20 6 8 16 17 18 9 10 19 11 12 21 22 23 24 25 26 13 27 14 28 15 15 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 5 1 6 8 16 3 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 -0.9777 3.9085 4.4916 -3.0898 -0.7058 -1.7554 -4.0891 0.6886 -4.0595 -5.4688 1.6617 0.9613 2.9474 2.2469 3.2399 -0.7549 -1.5134 -1.7054 -3.8775 -3.1268 -4.9435 -4.0671 -3.1942 -5.4958 -6.2312 -5.7531 1.4323 0.2087 -1.8899 2.4697 3.5256 5.0482 0.759 1.4883 -1.1712 0.5721 0.8367 0.0459 -0.1848 0.3013 -1.6543 0.422 1.1506 -1.0258 0.6572 -1.5192 -0.6777 1.8966 0.0768 -0.9934 -0.1128 1.5548 -2.1743 -1.7744 -2.1864 1.4723 -0.1126 0.3747 2.1902 -1.6937 1.0675 -2.559 2.3724 -0.4531 -1.9523 0.8978 0.3411 -0.0048 -0.5536 0.2368 0.7478 -0.3126 0.3372 0.5128 0.1853 -0.5958 0.407 -0.3742 0.1274 -0.2739 1.3067 -0.0968 1.8224 0.2646 0.7251 -0.7522 0.7452 0.824 1.0897 -0.5445 0.4029 -1.0033 -2.088 -0.5976 1.031 0.6891 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000EC300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.872 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.603 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 12607139357099497523 114248 4 8286196141663068065 11543360 7 11025806422320259905 12251169 10 18201720643591344495 12507560 40 18411698755830528877 12670543 26 8790609251795212762 12916748 109 11815896769167878703 13675066 3 17417807301713547362 14115302 16 14779557798085935793 14252887 29 18259991465533775393 14993402 34 13406799900172519450 15219456 202 18335692819562998020 16945 1 18200013051084547142 17834072 33 17846492664962977095 19050596 39 18201721756103892651 19141452 34 18334298678301884539 20279233 1 18410018723891213579 20281475 54 18114186362641029335 20645477 70 18202000980602363983 20671657 53 13839982213981243663 21065199 12 18341899584635254155 21501925 9 18113901593361105541 21637258 2 16370993063471664666 21673915 165 18268427009148096907 22485316 2 18333731321284541827 22854114 59 18342739641177613529 23048698 100 17704077287013301299 231179 274 13182744701913994723 23402539 116 16153425008758347734 23532345 42 17821729463528292061 23557571 272 17604430691382074101 23559900 14 18411702088413492081 26918003 58 18342458127894278995 276578 36 15051739663679261830 31174 14 18408598171816082492 4047638 21 12679461988951974996 42 15 18410297999580749313 5104073 3 18341897415513584339 5374978 207 18272654532609045321 69090 78 18413107273460193411 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 286.1 9.82 1.49 0.98 7.86 0.33 -0.35 1.04 3.35 -0.66 0.06 0.13 -0.19 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 580.958 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 167.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 32 39 12 17 43 38 23 14 5 30 42 48 41 4 44 15 9 27 11 46 6 13 8 45 33 10 25 40 1 24 47 28 7 37 36 22 18 16 3 26 34 20 35 31 21 19 29 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 20 1 -0.68 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 0.08 2 -0.53 20 0.36 27 0.15 28 0.15 29 0.4 3 -0.53 30 0.15 31 0.45 32 0.45 4 -0.9 5 0.42 6 0.27 7 0.27 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 3 7 9 10 hydrophobe 6 8 11 12 13 14 15 rings 15 1 0 1 0 0 0 0 1 10