70124234 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 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 13 7 24 10 25 12 26 5 13 17 6 7 14 8 9 15 16 10 18 11 19 12 12 20 21 22 23 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 5 4 7 6 14 2 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 2.0883 -2.6643 -3.6159 2.6072 1.9396 0.4709 2.644 -0.4254 -0.0066 -1.7991 -1.3804 -2.2766 2.4182 2.1103 2.5278 3.7147 3.6081 -0.0562 0.6742 -1.7389 1.3631 2.8383 2.933 2.5561 -2.1557 -3.7595 -2.2997 0.4372 -0.1304 1.1002 0.0471 0.0018 -1.2989 0.2443 -0.284 0.2009 -0.3272 -0.0848 2.3934 0.2384 -1.6207 -1.2305 0.9092 0.4675 -0.4716 -0.5501 2.6819 2.4238 3.1583 -3.1295 0.6164 -0.3421 -0.7988 -1.8065 0.7425 0.557 -0.2327 0.0221 0.0483 -1.0189 1.3011 -0.781 1.5392 0.4981 -0.0704 -1.3024 1.0888 -0.1753 0.6038 -2.017 2.127 2.5406 -0.112 -1.0814 0.5203 -0.6037 -2.6159 1.6809 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042E02CA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.4458 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107287 299 18261406593112937628 10857977 72 16732983171464527145 11031198 65 18338807817893780468 11206711 2 16225766307478373255 12326174 3 18409441467301522354 12423570 1 12194987105167001560 12932764 1 17821728325404338699 13538477 17 16845291648290429015 15219456 202 18113896074380910076 15310529 11 18059861666381841337 15775835 57 17417535812372653120 16945 1 18413666898686505806 18380122 1 17896610680735792672 19786989 88 18337389456277915288 20361792 2 17984992496705702014 20645464 45 17821721766873252497 20645476 183 17418099857537200341 20711985 344 17401485949437528322 20715346 28 17967531285335179149 21040471 1 16298657283610423435 22802520 49 18189048703145711980 23211744 41 17895748629397099408 232386 152 16128647531675329358 23552423 10 16630256822077709246 23559900 14 17241603919750189450 2748010 2 16443893952430646067 3248919 1 18272359884666872795 369184 2 18342742918379955227 5084963 1 17458355104080492411 77492 1 17346598577638400836 8030462 33 17346590910968822669 81228 2 16877953784155891625 88987 49 16298382465680112430 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 244.94 4.79 1.65 1.37 1.17 0.21 0.08 0.38 0.04 -2.11 0.22 0.78 -0.09 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 501.965 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 142.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 12 3 22 21 6 9 20 11 8 23 14 13 16 5 15 4 19 1 7 18 17 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 10 0.08 11 -0.15 12 0.08 13 0.27 17 0.36 18 0.15 19 0.15 2 -0.53 20 0.15 24 0.4 25 0.45 26 0.45 3 -0.53 4 -0.9 5 0.41 6 -0.14 7 0.28 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 6 6 8 9 10 11 12 rings 13 1 1 0 0 0 0 0 1 10