54687868 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 7 6 6 6 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 2 3 3 3 4 4 5 5 6 6 6 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 7 33 8 4 8 9 5 11 7 12 7 8 10 15 16 17 18 13 25 14 26 14 27 28 19 29 20 30 21 31 22 32 23 34 23 35 24 36 24 37 38 39 1 1 2 1 1 1 1 2 1 2 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 2.2594 0.4408 -1.0704 -1.2847 -0.1695 1.3728 1.1821 0.2101 -2.2007 2.7401 -2.5647 -0.3711 -2.7457 -1.6489 -3.0586 -2.4428 3.4651 3.3074 -4.1588 -3.5429 4.7575 4.5996 -4.4009 5.3248 -3.4561 0.4617 -3.7432 -1.781 -2.8776 -1.7899 3.036 2.7546 1.9723 -4.8249 -3.7328 5.322 5.0414 -5.2573 6.331 -2.3579 1.9674 0.1928 -1.2292 -2.0874 -0.1812 -1.505 0.7572 1.0719 0.373 -1.8044 -3.4819 -3.1876 -4.027 1.0246 1.9744 0.5186 0.7514 1.8798 2.8297 1.0423 1.2753 2.7824 1.4207 -1.1964 -4.1796 -3.6034 -5.1045 0.3393 2.0171 0.2289 0.6447 -3.1304 1.8454 3.531 1.1558 1.5701 3.4485 1.8286 0.2629 -0.1886 -0.0669 -0.0514 0.0269 -0.0284 0.0877 -0.1242 -0.0019 0.0077 -0.1978 -0.0084 -0.2151 -0.1154 1.0969 -1.0375 -1.175 1.2245 1.1601 -0.9742 -1.141 1.2586 0.1246 0.0758 -0.3239 0.0258 -0.3226 -0.1414 1.9212 -1.9055 -2.1312 2.1547 0.7754 2.0172 -1.7815 -2.0619 2.206 0.1739 0.1024 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342787C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.466 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.47 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18339936925846015025 10411042 1 17689999363449431870 10493431 412 18411706465291479009 1100329 8 18195242218212899954 11115154 58 17556837429675721919 11135609 187 18337376151276984333 12107183 9 18191009133337931602 12173636 292 18410851045091686063 12236239 1 17460300274196009898 12390115 104 18342752809494790449 12553582 1 18047753985786466571 12788726 201 18047197637445172822 13004483 165 17907294708490822783 13140716 1 18265612091597554883 138480 1 17185594620493237887 13965767 371 18042674032066112716 14178342 30 18337662122545753426 14790565 3 18196382419917759024 15230672 131 18336272228992160398 15961568 22 17546156871917103672 16087824 20 18339079402653188919 16752209 62 18337665442392118074 16945 1 18265894846432230470 16988056 13 16604890813963750532 17138139 8 17769614803627918935 19591789 44 18266467511960365031 19784866 34 18269834225033308465 204376 136 18338517435128517625 20739085 24 17975433316390722448 21033648 29 18341043025959437352 21065201 7 18341896355131233098 21120745 212 17831599925598331765 21236236 1 18340768251404923268 21796203 349 17259372984889639515 22149856 69 18119270380825336737 22182313 1 18268168524898973031 22224240 67 18343032069270781065 22907989 373 18191579967986125661 2334 1 18410572872860955727 23557571 272 18129676316992341196 23558518 356 18045785851567286320 23559900 14 17614840708934626081 23929065 36 18055327366212129786 25147074 1 18336812126716464962 2748010 2 18337682905644897039 283562 15 18194112143149355234 3091708 16 9340742154657571907 3178227 256 17905904577705901595 350125 39 18339083808334527681 3729539 64 17764054392584935238 458136 41 18195536882943856025 469060 322 18118418451827111867 495365 180 18049147879062881933 5048184 11 18410013208504469552 5252454 2 18410859828284378096 59755656 520 18342749481158821552 633830 44 17772477781156030045 7399639 24 18117002074982463757 7808743 9 18336551607428588396 81228 2 18192996143331754659 84936 182 17912638004178822921 9862522 239 18041552564233275605 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 477.19 9.17 4.41 1.06 8.01 3.99 -0.06 -8.24 -0.59 -5.48 0.35 0.35 -0.58 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1069.327 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250.8 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.53 10 0.03 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.29 30 0.15 31 0.15 32 0.15 33 0.45 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.12 5 0.03 6 -0.01 7 0.05 8 0.62 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 acceptor 6 10 17 18 21 22 24 rings 6 3 4 5 6 7 8 rings 6 4 5 11 12 13 14 rings 6 9 15 16 19 20 23 rings 24 0 0 0 0 0 0 0 1 3