6738600 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 8 8 8 8 7 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 20 20 21 9 10 19 31 17 6 9 10 13 24 8 9 11 10 12 14 22 15 23 16 25 15 26 27 17 18 19 20 28 21 21 29 30 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 13 6 25 16 17 18 3 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 -1.5019 -1.4974 5.7456 3.0194 -1.1292 0.1795 -3.1776 -3.1762 -1.8357 -1.8334 -4.3062 -4.3035 1.1794 -5.4596 -5.4581 2.4969 3.4185 3.0643 4.8821 4.391 5.3018 -4.3088 -4.3038 0.3842 0.7919 -6.373 -6.3704 2.4199 4.8142 6.3629 5.2075 -2.3292 2.3158 0.0225 0.0253 -0.0083 -0.0136 -0.6966 0.6971 -1.1631 1.1524 -1.4208 1.431 -0.0015 -0.6953 0.7152 -0.0035 0.0118 -0.0198 0.0087 -0.0211 -0.0067 -2.5043 2.5145 -0.0256 0.011 -1.224 1.2517 -0.0311 -0.0333 -0.0089 0.0323 -0.4378 -0.4911 1.7221 2.116 -0.5689 -0.9311 0.0079 -0.0085 -0.3595 -0.3863 0.3305 0.2971 -0.0092 0.643 0.6266 -0.2282 0.9564 -1.5606 0.6486 -1.7429 -0.6242 0.3439 0.2852 -1.922 1.0062 0.9033 0.8745 -2.4326 -2.7415 -0.8534 2.5325 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0066D2A800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.0969 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18131343146755569888 10912923 1 17676776434670349724 11045515 52 15647051586149255015 11089746 13 12751234814174463042 12107183 9 16593066781845535217 12236239 1 17603308154381798325 12403259 415 17775007855794597469 12596602 18 17749113313209618792 12616971 3 17095525093072270758 12788726 201 18041287577704780577 13167823 11 17167580483723332562 13533116 47 16732984219710893160 14341114 328 17821452352301800699 14386348 63 17775289365420949966 1813 80 16877951498853891622 200 152 16081085982746103525 20645477 56 17632854235096164261 20645477 70 14779541275884727296 21033648 29 17346307164060226409 21792961 116 17417545627332637268 22646028 1 17313101955987921364 2297311 6 18341344326615105076 23175994 123 17132121246939733833 23366157 5 17753900724751182717 23402539 116 18342737434054988631 23557571 272 18271823279963997149 23559900 14 18199484185517139206 2838139 119 15122961569626218793 351380 3 17676204684365881723 474 4 14405188365410302236 5104073 3 18270127786279956219 542803 24 17967255299331889070 57724786 102 16630248111989794760 602551 16 18340767139045778062 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 398.73 13.9 1.44 1.36 3.87 0.01 -0.28 -0.05 -3.29 -2.15 0.17 2.41 -0.01 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 886.036 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 6 3 2 7 8 10 9 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 0.54 11 -0.15 12 -0.15 13 -0.05 14 -0.15 15 -0.15 16 0.01 17 0.54 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 4 -0.57 5 -0.1 6 -0.52 7 0.09 8 0.09 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 6 donor 5 5 7 8 9 10 rings 6 16 17 18 19 20 21 rings 6 7 8 11 12 14 15 rings 21 0 0 0 1 0 1 0 1 11