21914136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 11 11 12 13 12 10 5 8 17 10 21 22 6 10 14 7 15 16 8 9 11 12 18 13 19 13 20 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 5 3 6 10 14 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 4.2492 -2.4744 -1.0724 -3.9561 -1.8678 -0.8798 0.4037 0.2239 1.6318 -2.7792 1.2868 2.7025 2.5319 -2.4663 -0.7854 -1.1605 -1.4533 1.7508 1.1641 3.3705 -4.1767 -4.6501 0.9657 -0.4792 -1.1507 0.7515 0.0701 1.2616 0.5867 -0.798 1.1563 0.0704 -1.649 0.3039 -1.0893 0.0972 1.712 2.0281 -2.0756 2.235 -2.7266 -1.7511 1.2088 0.8238 -0.5766 -1.4889 0.7257 -0.2304 0.7569 0.7227 0.3527 0.3685 0.0656 -0.4333 0.1222 -0.208 -0.1773 1.6751 1.7167 -0.0061 0.5872 0.0616 0.1554 -0.3814 0.6485 -0.967 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014E621800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.3049 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.536 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11031198 65 18334862705569183375 11401426 45 18272083912007472360 11471102 20 18409165480870918549 11543360 7 16200158746134203408 11769659 78 14332860257252501116 12138202 97 17895474833690331082 12251169 10 7781513711380635312 12897270 3 18341895203262242328 12932764 1 17632857507834831257 13380535 76 18408608071794788754 13581323 91 13912327888597372513 14576447 43 18058998605520378319 14911166 2 18412550929039593604 14943859 89 16515401880358473121 14993402 34 17561083613645865932 15219456 202 18113627784663719531 15775835 57 18412826888792908757 16945 1 18412832399541813642 17844478 74 17894922810629284033 18186145 218 18113898208831976247 200 152 17989204841536155660 20201158 50 18409451379695605666 20281407 28 12823296809841595748 20645477 70 18340207379947135271 20871999 31 17988632030696493439 21119208 17 17775004587313929325 21293036 1 18410012160479461380 21499 59 18335986453955886606 21501502 16 18196376922665075112 228727 97 18059863847977437872 23402539 116 18114453526612707932 23402655 69 18340482279766557781 23552423 10 18196094335033449850 23559900 14 18270689783452237756 25 1 18333729104696275621 2748010 2 17908429395984993408 353137 74 18335417920202355441 4047638 21 17676490523018769869 528886 8 18410011048156791546 63268167 104 18411420583403652376 8030462 33 18272377451257147792 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 253.57 6.01 1.45 0.92 0.46 0.25 0.15 -1.68 1.85 0.6 -0.13 -0.45 0.02 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 539.409 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 143.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 2 4 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.18 10 0.57 11 -0.15 12 0.18 13 -0.15 17 0.4 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.37 22 0.37 3 -0.87 4 -0.8 5 0.43 6 0.14 7 -0.14 8 0.1 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 5 3 5 6 7 8 rings 6 7 8 9 11 12 13 rings 13 1 0 1 0 0 0 0 1 2