46241271 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 8 8 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 20 20 21 21 22 24 24 13 33 14 34 15 35 18 37 18 19 22 24 23 24 11 19 31 11 12 16 25 13 26 14 18 27 15 28 15 29 30 17 20 19 21 22 32 23 36 23 38 39 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 10 11 16 12 25 2 1 11 9 13 10 26 2 1 12 10 18 14 27 2 1 13 1 11 15 28 1 1 14 2 12 15 29 1 1 15 3 13 14 30 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 -3.6141 -3.1344 -3.7373 -1.1887 -1.0653 1.062 3.8434 4.8233 -0.843 -0.7524 -1.4839 -1.4447 -2.9674 -2.9583 -3.675 0.7432 1.3433 -1.2135 0.5257 1.5685 2.7214 2.9206 3.48 5.0468 -0.8329 -1.3909 -0.9874 -3.0594 -3.4259 -4.7088 -1.4205 1.179 -4.5467 -2.7411 -4.2354 3.1902 -1.0373 5.763 5.4792 2.1371 -1.0743 -0.5416 -3.3697 -1.435 3.6659 -1.9205 0.1962 2.3897 0.0254 1.0931 -1.3558 1.1765 -1.2854 -0.1742 0.0769 1.323 -2.0215 2.562 -1.0551 1.4297 -0.9214 0.2846 -1.2056 0.3241 0.8946 -2.0013 1.5323 -2.2484 -0.0691 3.2234 -2.0244 2.1804 -1.8326 -1.3746 2.3743 -3.8222 -1.3032 -1.6611 0.6233 -2.2342 1.318 0.6441 1.8432 0.0219 -0.3077 0.2936 -0.0062 -0.6676 0.172 -0.5486 -0.212 -0.8327 -0.0597 -0.3741 -0.0469 0.7813 -0.0013 -0.4951 0.1975 -0.2445 0.0964 0.0394 -1.725 1.2462 -1.3122 -1.246 -0.5918 -0.4104 0.0502 -0.7839 0.3513 -2.6986 1.3779 0.4522 1.5011 -0.7846 0.9377 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C195F700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.4117 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.544 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17762055437574975777 10062212 137 18271801315738238575 10906281 52 18340785774824258732 10967382 1 18411138064987284980 1100329 8 18411704257567727009 11578080 2 16915917729976683113 11680986 33 18121214539412560449 12553582 1 18411140251289156044 12788726 201 18194683666585123128 13140716 1 18050851318615463425 14022347 108 18263377901608134206 14115302 16 17895203220216780598 14223421 5 17976825611638090744 14790565 3 18051420569418744488 15196674 1 18412825763759572196 15209289 33 18334860493618912339 15420108 30 17554609492320543625 15442244 35 18413388752193814244 16752209 62 18115849841839266812 16945 1 18266459995698758941 17492 89 18197774603649627663 1813 80 17749112162759822500 19141452 34 18131067095747664277 19591789 44 18265616476700576403 19930381 70 18337673022867594395 200 152 17989198274225348151 20028762 73 18271812371570640863 20510252 161 18197214742120245608 20600515 1 18260277338884058076 20905425 154 17475520473581566887 21267235 1 18413114960887001654 2334 1 18410855434506337069 23366157 5 17970906889544962812 23402539 116 18340760455965545094 23558518 356 18337953518965833609 23559900 14 18266731570813009440 2748010 2 18268713805351611997 3178227 256 18337405842438493313 335352 9 18340486638699557492 3380486 145 17324932946280554339 34934 24 18194959639476612221 5104073 3 18412823564947177584 81228 2 18196390129884656444 8809292 202 18409168788275272366 9709674 26 18413392038276338526 9981440 41 17404565062620682529 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.97 7.69 3.12 1.07 5.43 1.17 -0.06 -1.96 0.03 -0.32 0.43 -1.04 -0.52 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 985.145 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.6 Conformer RMSD 7 2010.07.16 0.6 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.68 10 0.14 11 0.3 12 0.06 13 0.28 14 0.28 15 0.28 16 -0.14 17 0.09 18 0.66 19 0.54 2 -0.68 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.56 3 -0.68 31 0.37 32 0.15 33 0.4 34 0.4 35 0.4 36 0.15 37 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.36 8 -0.36 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 4 5 18 anion 5 7 8 22 23 24 rings 6 10 11 12 13 14 15 rings 6 16 17 20 21 22 23 rings 6 9 10 11 16 17 19 rings 24 6 6 0 0 0 0 0 1 2