1986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 8 8 8 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 5 6 6 6 7 7 8 8 9 12 13 13 13 3 4 8 10 10 11 12 11 12 14 9 10 15 16 11 13 17 18 19 2 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 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 -3.0413 -0.3004 -3.2804 -3.5976 3.6277 2.273 -0.6907 -3.6357 0.683 -1.3219 1.0438 3.5294 4.7111 2.3074 -3.5872 -3.3608 4.7401 5.6329 4.6367 0.1096 1.2561 1.4106 -1.1019 -1.2076 0.7117 -1.2763 0.2114 -1.1093 -0.122 0.1727 0.0106 0.9345 1.7278 -0.6498 1.0446 1.4957 0.3553 1.631 -0.0849 -0.0551 -0.7138 -0.6884 0.0479 -0.0033 -0.0231 1.5313 -0.0015 -0.0519 -0.0151 0.0277 0.0303 -0.0193 2.0909 2.0673 -0.9076 0.1301 0.8699 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000007C200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.5666 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.54 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18407761434523677252 10680689 15 18334298664588534781 11062470 55 17489590077963543304 11132069 177 18413100654419445288 11401426 45 18410847767952679973 12032990 46 18334862713985077010 13675066 3 18186804677481022304 14123238 8 18343020025322178244 14325111 11 18409727352813935396 18186145 218 18060140942277442864 190213 19 16950282910020552764 19026448 4 16226045600147161810 19026448 5 16630526211143081476 200 152 18059847398964662239 20645477 70 18339356362685341638 20671657 1 17983859161862712928 22485316 2 18411976957930922420 23402539 116 18342448240747844228 23402655 69 18342451517507249676 23557571 272 14117528648820843305 23559900 14 18272649048542209544 449060 50 18335987553668175708 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 237.7 8.33 1.33 0.8 4.15 0.02 -0.19 -0.73 -0.34 -0.06 0.14 -0.77 -0.07 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 455.708 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 146.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 9 10 5 3 6 4 8 7 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 1.5 10 0.32 11 0.44 12 0.57 13 0.06 14 0.37 15 0.42 16 0.42 2 -0.08 3 -0.65 4 -0.65 5 -0.57 6 -0.49 7 -0.34 8 -0.98 9 -0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 5 2 7 9 10 11 rings 13 0 0 0 0 0 0 0 1 3