223998 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 8 8 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 1 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 5 35 20 40 4 5 7 11 6 9 21 8 22 8 23 24 10 25 26 27 28 12 13 12 29 30 31 32 33 14 16 34 15 17 16 18 36 19 37 20 38 20 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 3 4 5 7 11 1 1 4 3 6 9 21 1 1 5 1 3 8 22 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 -4.5306 5.8234 -2.6323 -2.0472 -4.1385 -2.9556 -1.9865 -4.347 -0.5512 -0.4571 -2.4006 0.2267 0.084 1.6506 2.263 1.4716 2.5029 3.6616 3.8917 4.471 -2.2211 -4.7677 -2.9733 -2.6303 -2.2007 -2.4027 -4.7595 -5.0337 -0.0326 -0.2216 -2.8837 -2.8186 -1.3419 -0.4917 -4.4956 1.93 2.0961 4.1238 4.5116 6.0503 -0.8004 0.0056 -0.6307 0.6212 -0.4193 1.7469 -1.8401 1.0964 0.7161 -1.8363 -0.6853 -0.4701 1.9601 -0.3859 0.8928 2.0459 -1.5139 1.0067 -1.3852 -0.1247 0.5468 -0.983 2.5945 2.1315 -1.8252 -2.7802 1.3112 1.5069 -2.4599 -2.3186 0.143 -1.6121 -0.6571 2.8802 -1.7709 3.0332 -2.5225 1.9929 -2.2765 0.9514 -1.2253 0.1219 0.3484 -0.3374 0.0894 0.1593 -0.3358 0.2813 -0.2015 -0.1625 1.8804 -0.1739 -0.1919 -0.0976 -0.0759 -0.1254 -0.0371 -0.0037 0.0357 0.0515 -1.4238 0.7872 -0.5342 1.1332 -1.4126 0.0453 1.2734 -0.4668 -0.9588 0.795 2.4084 2.2905 2.1537 -0.2439 -1.2705 -0.1161 -0.0441 0.0112 0.0801 0.123 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00036AFE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.1599 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18340490053335792030 10967382 1 18410575067715428830 11132069 177 18413388735366989610 11315181 36 18261111893984793392 11471102 20 18409164437410104620 12011746 2 18408037403447253733 12107183 9 17620477908886129274 12236239 1 17704071797971321662 12251169 10 18412265051304517172 12403259 226 18268986647976891825 12403814 3 17749388156756753220 124424 183 18186802495442379187 12596602 18 16917064486365975562 13140716 1 18194971956957228267 13221675 6 18335139803963747770 13675066 3 18261396675806656328 13862211 1 18410287004517537334 14115302 16 17313397733153090534 14790565 3 17760373588696546684 15099037 51 18408319982309674109 15196674 1 18410856525316974526 15309172 13 18342748411506288483 15375358 24 18407761430344988362 15442244 35 18411699876473646940 15536298 74 18342457049688708300 16945 1 18265905841632534037 17349148 13 17989487432977536111 17804303 29 18411985779577808356 1813 80 17312825957442725204 18186145 218 17095524014993372289 19141452 34 18342739628219021015 200 152 18130784573030898815 20028762 73 18129943511293392719 20510252 161 18200595774334520648 20645477 70 18340486673539337086 21029758 11 18413665812139225905 21267235 1 18410582790172290958 21279426 13 18119809105922634797 21421861 104 17824256000116706210 221490 88 18190468348845502578 23184049 59 18411987935682760095 23402539 116 18272363161668923493 23463225 33 18409169908992821820 23557571 272 13758085073454386147 23559900 14 18270109240205106800 26918003 58 17749390373460907730 2748010 2 18338521811425639052 296302 2 18412829062046295248 335352 9 18410575046045394436 34934 24 18408881815672052482 350125 39 18411421700755025809 351380 180 18410291410995422081 4214541 1 18411699876526615317 4921388 177 15792026613618853009 5104073 3 18411138030363777368 69090 78 18341891904870069671 7364860 26 18268991062981797472 8809292 202 18114187461841368931 9709674 26 18411987944225676799 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.85 9.35 2.04 0.88 4.58 0.24 0.24 -0.45 0.13 -0.14 -0.12 -0.75 -0.18 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 891.011 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.68 10 0.14 12 -0.14 13 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 40 0.45 5 0.28 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 1 donor 1 2 donor 5 3 4 5 6 8 rings 6 14 15 17 18 19 20 rings 6 3 4 7 9 10 12 rings 6 9 12 13 14 15 16 rings 20 3 3 0 0 0 0 0 1 3