9794203 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 7 7 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 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 3 19 20 6 14 4 5 16 6 17 18 7 8 9 10 21 11 22 13 23 12 24 12 25 26 15 27 15 28 29 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 3 1 4 5 16 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 1.4306 -1.3724 0.6158 -0.6 1.4369 -1.5876 1.1314 2.51 -2.6161 1.8991 3.2775 2.9721 -3.507 -2.2585 -3.3318 0.232 -1.12 -0.2518 2.1356 0.8403 0.3026 2.7628 -2.7402 1.6617 4.1104 3.5691 -4.3357 -2.0771 -4.0134 2.9154 -0.4952 1.695 1.7516 0.4561 0.6313 -0.6637 0.417 0.834 -1.8225 -0.7419 -1.8616 -0.2161 -1.4938 -1.4057 1.7515 2.7143 1.699 2.9658 3.7381 -0.6481 1.2649 1.7656 -2.694 -0.7744 -2.7642 -0.1081 -2.4005 -2.2378 0.2026 -1.0457 0.3896 -0.5801 0.2651 -0.3462 1.0387 -0.6254 0.5454 0.9222 -0.7419 0.0318 0.7375 -0.8328 0.0392 1.4177 -0.4836 -1.621 0.9377 0.3215 1.7415 -1.256 1.0857 1.5251 -1.4383 -0.0597 1.4309 -1.4004 0.1737 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095729B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.2905 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12553582 1 18410571751779344523 13221675 6 18410578383329999975 15076042 46 18060707186692319905 15276787 5 15697719216202711071 15375462 189 18336272270759463706 16752209 62 18050836737586881517 16945 1 18337381733784370189 17349148 13 17677337100687964090 18522851 12 18337964410575589403 19422 9 18338246993658734439 20291156 8 18337393725581142894 20361792 2 18340194224403798111 20442098 301 18130221657305581055 20645476 183 17321824149655290876 20645477 70 18267293412923136703 21634736 98 18335712598393687806 21731516 1 18337100194420092835 22445834 79 18340771545755583121 2255824 54 18265337389910571572 23402539 116 18261392201094422454 23419403 2 14287150264392696832 23463225 33 18412267203141349743 23552423 10 18266737068355077253 2748010 2 18267282279972305188 465052 167 18340217353641892211 7364860 26 18199748214094034632 74978 22 18341604928293272077 81228 2 17765697045549999032 83771 10 18408609140698040521 94968 8 18334296508610229035 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 298.73 5.73 2.4 1.01 1.49 0.97 0 -2.76 0.07 -0.83 -0.13 0 -0.19 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 635.055 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 165.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 6 13 3 9 12 5 8 7 2 10 14 18 4 17 16 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.99 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.16 15 -0.15 19 0.36 2 -0.62 20 0.36 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.41 4 0.14 5 -0.14 6 0.17 7 -0.15 8 -0.15 9 -0.15 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 5 1 1 cation 1 1 donor 1 2 acceptor 6 2 6 9 13 14 15 rings 6 5 7 8 10 11 12 rings 15 1 1 0 0 0 0 0 1 2