3020813 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 41 42 43 44 45 46 16 8 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 1 1 1 1 1 1 2 5 5 5 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 2 3 4 6 46 6 8 9 7 10 13 12 23 24 11 17 14 25 26 13 18 15 27 28 29 16 30 31 21 32 33 22 34 35 19 36 20 37 20 38 39 40 41 42 43 44 45 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 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 41 42 43 44 45 46 0.245 1.2135 -1.0886 0.9075 -0.9803 0.1936 1.3319 -2.1915 -1.0297 2.6073 0.1277 -3.0624 1.3007 3.8269 -4.2725 5.1205 -2.2027 0.078 -2.2342 -1.0959 -5.1153 6.3206 -2.8012 -1.9388 2.7241 2.6818 -3.4419 -2.5196 2.1668 3.9538 3.692 -4.892 -3.9388 5.2803 5.0442 -3.1345 0.9553 -3.149 -1.1214 -5.4896 -4.5333 -5.9765 6.4495 6.2052 7.2341 0.8664 2.3636 2.8933 2.8754 2.6176 -0.0852 0.6193 -0.0594 0.6734 -1.4803 0.661 -2.1705 1.1262 -1.4453 -0.0491 1.9297 0.717 -2.2055 -3.5656 -3.5913 -4.2701 2.414 0.0318 0.0621 1.4838 0.7887 1.6303 0.2297 1.6613 -1.9891 -1.0544 -0.1651 1.3144 2.7978 0.7992 1.7366 -1.7458 -4.1176 -4.1406 -5.3488 1.571 3.0645 2.9832 -0.9806 -0.0361 0.597 2.7587 0.3002 -0.9023 0.0358 1.5667 0.3713 0.1028 -0.3222 0.8297 0.2173 -0.6194 -0.2149 -0.3471 -0.4805 -0.0158 0.1292 -0.2924 0.4831 -0.3685 0.3251 -0.0998 -1.0398 0.3416 1.5049 1.5221 -1.7013 -0.1345 -0.858 -1.1313 -0.8474 -0.4306 1.0677 0.792 0.7093 -1.3738 0.1029 0.794 -0.6996 0.5284 -0.224 -1.6293 -1.7004 -0.6759 -0.0545 1.4281 0.1318 -1.8155 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E180D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 61.8974 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18270948130187880530 10411042 1 17906737260264543710 10693767 8 17842830028443542767 10906281 52 18200329739939565412 10967382 1 18194408783908386219 1100329 8 18411422847057626320 11578080 2 16770976907668990611 12035758 1 18340497741453365753 12293681 160 17987792999734089105 12403259 226 17838055162601878123 13052359 8 18409451401049291678 13083527 12 17688014328501845395 13140716 1 18269847577843746568 138480 1 17113259940671197815 14787075 74 18059850606667682256 14790565 3 18339651018516166176 15042514 8 18410580621461804266 15403338 16 16662883623015353090 16728300 4 17172623793737434938 16945 1 18265636323781601877 19591789 44 18122919620255072326 19784866 34 18267586806344468021 20554085 129 18056737889159096192 20600515 1 18271824418695105316 20642791 105 18336826493344951859 22182313 1 18197524889898009551 23184049 29 17980488080912978782 2334 1 18052266377306389297 23366157 5 17325767475568476044 23402539 116 18341888580728880676 23419403 2 17345185812502365530 23557571 272 18129119951587619294 23558518 356 18045221801922505936 23559900 14 18272101478951065236 266924 87 17978506438537161629 2748010 2 18196398981453973175 283562 15 18127411150819184736 3084891 72 18340487772554865056 3178227 256 18337687355937748601 335352 9 18267872872367262599 34934 24 18260546702158495170 350125 39 18266468774828079441 352729 6 18339940254381807086 4409770 3 18335695031755881636 484989 97 18264766748398853383 53917941 68 18340193146599278007 5486654 2 18411984620321857908 559249 180 18334010593233491882 59554788 191 18337676428860276900 59755656 215 18268998583954544126 9981440 41 18264775354595215848 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 438.99 8.36 4.99 0.89 8.99 4.16 -0.07 -5.79 0.85 -4.37 0.12 -0.16 -0.38 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 909.288 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 252 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 3 17 5 19 2 21 4 15 20 22 10 12 13 14 6 11 7 16 9 8 23 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 10 0.14 13 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 29 0.15 3 -0.65 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 46 0.5 5 -0.14 6 -0.01 7 -0.14 8 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 21 hydrophobe 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 7 9 11 13 rings 6 9 11 17 18 19 20 rings 22 0 0 0 0 0 0 0 1 1