10707668 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 33 34 35 36 8 8 7 6 6 6 6 6 6 6 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 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 9 10 10 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 21 21 8 11 5 7 22 6 8 17 8 10 11 18 13 14 12 15 16 11 23 21 24 25 15 26 16 27 28 29 19 30 20 31 20 32 33 34 35 36 2 2 1 1 1 1 1 2 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.6626 1.7719 -0.6942 2.9624 0.4533 3.0011 -1.9947 1.6912 -4.6025 0.5173 1.77 -5.9903 -2.2249 -3.086 -3.5229 -4.384 4.1398 4.2126 5.3464 5.3829 -6.4119 -0.5881 -0.3557 -6.0732 -6.6962 -1.4151 -2.9302 -3.6808 -5.2164 4.1388 4.2651 6.2589 6.3235 -6.3832 -7.4332 -5.7519 -2.5163 2.7815 -1.2649 -0.5584 -0.5326 0.8248 -0.8374 -1.3 0.0191 0.7942 1.5671 0.4748 0.1402 -1.3807 0.5663 -0.9545 -1.2535 1.5149 -0.5634 0.818 1.6609 -2.2371 1.3825 0.7483 -0.3521 0.5648 -2.1396 1.321 -1.3873 -2.3306 2.5918 -1.104 1.3528 1.4057 1.9656 2.5205 -0.1122 0.5721 0.4717 -0.0827 0.3662 0.0956 0.1895 0.044 -0.376 0.5324 0.4126 -0.6768 -0.7878 0.8802 -1.0692 0.5987 -0.3851 -0.0262 -0.5066 -0.3273 0.1867 0.7397 0.7988 -1.7362 -0.5289 -1.3752 1.6434 -1.8351 1.1473 -0.5294 0.1089 -0.7411 -0.4223 1.2514 -0.0627 0.0284 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A362D400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 69.4837 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.616 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17834675998857509366 106641 1 8502364508888095198 10693767 8 17916869011291687614 11471102 20 18413388752351725506 11578080 2 13552912991429444068 11595378 159 15502641681580762485 12236239 1 17131835373694868035 12403259 415 18337675346386035048 12730499 353 18334017177064993811 12788726 201 17560241302330163617 12916748 109 16225767389282292854 13402501 40 18333448746590566149 14341114 176 18335425664402884445 15183329 4 18342738481942787801 15196674 1 18409449223426915643 15475509 35 13398358898457320334 1601671 61 18335419080075549372 17857418 61 9079108956603329121 18222031 100 14261632837311211794 200 152 17917992784830151235 20645477 56 18040433279203484631 20645477 70 18272090474543823894 21033648 29 18335697303450781088 21267235 1 18341905073835891582 21279426 13 18337671889079819036 21637258 2 15267075692592356748 21709351 56 18341609377763476343 22079108 93 12685101409897721348 221357 26 18412820270570500637 22224240 67 7997678784476327652 22289505 5 18413107247415823276 23402539 116 17531242898085628759 23402655 69 18342173375699363151 23559900 14 18410288151147295929 2871803 45 18411984633375064420 29717793 49 17417817214471718948 3004659 81 18186802440468063106 3060560 45 18202283611073113222 335352 9 18411419510321432382 3545911 37 18334013895983753343 4072396 5 18337941334465284266 4073 2 18040722510116049091 4340502 62 16660359286537118586 5104073 3 18187362151446126619 542803 24 15285357327486684415 58260988 393 14923935730928764428 59755656 215 18335984185859661509 633830 44 18114454681800661231 8272917 22 18272652294846967431 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 415.45 13.95 2.04 0.86 9.7 0.32 0.05 3.64 2.23 -0.88 -0.32 0.46 0.02 0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 913.01 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 222.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 13 8 2 12 9 6 3 10 11 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 -0.14 11 0.47 12 0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 22 0.4 23 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.6 30 0.15 31 0.15 32 0.15 33 0.15 4 0.09 5 0.11 6 0.09 7 0.1 8 0.47 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 cation 1 3 donor 6 4 5 6 8 10 11 rings 6 4 6 17 18 19 20 rings 6 7 9 13 14 15 16 rings 21 0 0 0 0 0 0 0 1 3