2730 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 17 17 17 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 7 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 17 15 17 18 5 6 7 8 10 11 12 12 18 13 19 20 14 21 22 15 23 24 25 26 27 28 16 17 29 18 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 -0.9172 -5.1033 -2.9654 1.7179 1.7464 1.4886 3.1269 0.6438 -1.1592 2.267 3.5411 -0.7115 1.8256 4.845 -1.5375 -2.9074 -3.4042 -2.4965 2.1265 3.3242 3.6762 2.7728 2.4071 1.9456 0.7639 5.1941 4.724 5.6173 -3.5866 3.2461 -0.05 -2.3366 -0.8184 -0.2496 -1.4188 0.4046 0.8507 -0.5569 -2.6034 1.6786 0.6685 -3.5139 2.0484 1.7055 1.4704 0.2228 -0.7481 -3.1151 -2.3441 1.6467 2.4205 -4.44 -3.0158 -3.7632 3.029 2.0694 1.3039 2.2602 0.8337 0.1265 -0.7952 -2.3899 -0.5245 0.5794 0.0353 -0.0748 -0.3753 0.5475 -0.4279 -0.0176 1.6736 0.2462 0.388 0.4292 0.0687 -0.3228 -0.4085 0.6603 -1.5131 -0.1896 1.6786 2.6413 1.5737 -0.0892 1.3344 0.0262 0.7427 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000AAA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.1474 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18261950855405379588 11578080 2 17823404999138125972 12788726 201 17917714552891664945 13032168 30 18198911502835184027 13140716 1 18052824933898962545 14022347 108 18198931161575782855 14787075 74 17979069706565244828 15375462 189 18411136952775475691 15852999 172 17385730222451879402 20510252 161 17988371351878011993 21421861 104 18335701585517305531 21524375 3 18271809060097510252 23402539 116 18269551809632541164 23557571 272 18059588978608155124 23559900 14 17771915930249597622 23598291 2 17755037301524365878 34934 24 18343301496246605797 4340502 62 17531252768605848923 474 4 18187936122338733580 5104073 3 18336273319406880193 58051976 100 18046630001714132173 58051976 378 18343586265131273996 59755656 215 18201167589727980876 6992083 37 17472136172380228178 7097593 13 17976536109647364746 7364860 26 18338517422454573250 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 361.15 7.99 3.63 1.33 0.98 0.96 -0.52 -1.96 0.11 -1.92 1.78 -0.98 0.98 -1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 673.593 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 10 23 20 12 6 30 3 8 25 9 16 28 5 13 14 19 29 24 27 18 4 21 26 17 11 2 7 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.18 10 0.28 11 0.28 12 0.39 15 0.18 16 -0.15 17 0.18 18 0.49 2 -0.18 29 0.15 3 -0.18 4 -0.68 5 1.49 6 -0.55 7 -0.55 8 -0.35 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 6 9 12 15 16 17 18 rings 18 0 0 0 0 0 0 0 1 1