5736 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 37 38 39 40 17 16 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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 21 21 22 19 10 12 5 8 7 17 18 6 11 10 13 8 23 24 25 26 11 12 15 14 27 16 19 28 20 29 21 30 22 31 32 33 34 35 36 37 20 38 22 39 40 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 37 38 39 40 -0.6207 1.4478 -1.6208 -4.7654 -0.2973 0.0798 -3.8828 -2.4409 1.9504 0.8306 0.5254 2.4694 -0.363 1.1141 2.8144 3.8332 -4.365 -6.1572 -0.0692 0.6676 4.1703 4.6793 -4.1692 -3.9548 -2.0933 -2.3576 0.1243 -0.9413 1.6894 2.4385 4.2531 -5.1273 -4.2304 -3.4534 -6.471 -6.8272 -6.3079 0.9032 4.8262 5.7338 -4.816 0.1645 0.3912 1.2901 0.3129 -1.0165 0.853 0.8021 1.4438 -1.2005 1.3699 0.9647 -2.1569 -2.4983 2.0921 1.1268 2.6092 1.3229 -3.4424 -3.6128 2.242 1.7586 -0.1497 1.5057 1.7884 0.1024 2.2804 -2.0422 -2.6568 2.4863 0.7639 3.0076 3.3384 2.5593 0.3324 1.5907 2.0394 -4.6066 2.7401 1.8775 1.2913 -1.9852 1.107 -0.5568 0.7014 0.1742 0.5145 0.0349 0.4645 -1.0041 0.8297 -0.7526 0.8705 -1.4597 1.3627 -1.0404 -1.0525 -0.1009 0.4133 -0.7524 1.0704 -0.1301 0.858 1.3952 -0.2905 -0.8077 1.2729 1.7866 -2.3695 2.305 -1.976 -1.7335 -0.2452 -1.6559 0.2471 -0.9255 0.7149 -1.124 1.7782 -0.361 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000166800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 74.8181 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.386 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18336267946002002260 10688039 33 17546450440983383402 10721379 63 18053103917725770841 10764073 3 15144858282730417372 1100329 8 18339078186222746490 12500047 106 18339926047284431520 12730499 353 18412272709896071689 12788726 201 17466796304161052658 13052359 8 18265615561883267467 13540713 4 17771353256097794560 13955234 65 18192997020064070651 14178000 22 18336823190488467689 15502722 9 18339360739256730133 15664445 248 17553492379510451055 15852999 172 18340782510643624460 15885798 251 17330282074407313978 17980427 23 17168149000582253813 20197701 30 18412820304671269278 20567600 347 18409165502562071971 21033648 29 18410851105264374608 21049683 118 18055041462918493609 21285901 2 17554063403865310327 21304303 282 18195221520607095927 21452121 99 18194142899847433774 21521239 73 17561366171012559300 22149856 69 18044121016045574873 22182313 1 18198085726653401654 22907989 373 17835256905382607485 23559900 14 17824273605292809183 23598288 3 17606976262700644544 2748010 2 17699318704205384254 3759504 43 18339078314786246532 4340502 62 18411425007789627357 4409770 3 18122061180836298939 4938544 92 18123742317621192688 57124632 79 18263074427687562159 5895379 119 16553972529592550713 59444896 2 17910351170354158470 59755656 520 18336537309144324028 6442390 28 18408039628404103133 6669772 16 18343581837362740198 7471813 234 17767683858639380623 81228 2 17691686005595532251 81539 233 18411132502904572229 84936 182 18198350554357991680 90316 7 17475525348422714914 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 447.62 8.64 4.92 1.52 9.88 7.89 -0.32 -12.25 -0.71 0.83 1.09 -0.74 0.21 1.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 936.028 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 255.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 32 23 17 24 3 29 28 19 30 8 12 2 9 18 25 14 6 5 26 27 31 15 33 34 21 10 16 22 13 20 4 11 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 0.1 11 -0.18 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.27 18 0.27 19 0.18 2 -0.2 20 -0.15 21 -0.15 22 -0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 5 0.05 6 0.03 7 0.27 8 0.28 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 cation 6 6 10 13 14 19 20 rings 6 9 12 15 16 21 22 rings 7 2 5 6 9 10 11 12 rings 22 0 0 0 0 0 0 0 1 1