5147662 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 16 16 8 7 7 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 2 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 12 12 12 12 14 15 15 16 16 17 9 11 14 17 13 10 11 11 13 24 7 8 18 19 9 20 21 10 22 23 10 13 14 25 26 15 16 27 17 28 29 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 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 -2.3238 4.8628 1.0818 -1.7429 0.0442 -5.3953 -4.9479 -4.1011 -3.5217 -3.0541 -1.2402 2.4056 1.11 3.4376 3.3851 4.5566 5.4432 -6.1249 -5.8742 -5.5196 -5.0663 -3.9541 -4.1499 0.2161 2.704 2.2637 2.5606 4.7398 6.4042 1.7979 -0.349 -1.1212 -0.7003 0.9154 -0.7636 0.6691 -1.638 0.6398 -0.6043 0.5229 0.8656 0.0932 0.3285 0.3103 -0.2817 -0.6844 -1.2038 -0.6924 1.4428 0.7846 -2.2399 -2.2925 1.9108 0.7602 1.9356 0.6971 -0.4054 -1.1596 -0.2092 0.8174 1.1285 0.3313 0.5434 -0.2657 -0.7154 -0.137 -0.339 -0.0238 0.2715 1.1359 0.9472 0.1835 -1.1781 -1.7324 -0.7582 -0.9528 0.72 -0.1963 -1.7974 -1.0393 0.737 0.4305 2.1853 0.9477 -1.7632 -2.7918 -0.8964 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004E8C0E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.0441 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.581 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 12685093704810697273 11089746 13 13840260412277565848 11128504 68 17676773149194454700 11287383 113 18130784590353342416 12236239 1 17530680996051168244 12390115 104 18198061366633341401 12730499 353 13695588823915523704 13675066 3 14620521107655316640 13685833 64 17346600798474343535 13955234 65 16629953434995532154 1420 369 15554174696574156284 14251757 5 17170693334391938595 14251764 18 13183017445712607899 14252887 29 15338846343949326204 14386348 63 17704071798034631838 14455015 7 17489874842542356951 14528608 73 16588306111239809462 17834072 33 17676487258869998759 17844677 252 18343867727254945729 17870717 6 18341900679735941599 1813 80 15410626895142856840 19141452 34 17131829910776042927 193927 3 16845024450307230372 1986462 14 18413389817308643937 20300324 65 18260832591924047821 20325693 3 18334296461876914965 20374829 77 18343862221085162229 20432913 95 15913330190950747654 204376 136 14562531781958731129 20645477 70 17346601872405779252 20871999 31 18409452457595526161 21267235 1 18336266834301603091 212916 134 9079119929590740373 21623969 137 16558752329934055246 2215653 11 17988918955876010637 22224240 67 15841256118146970618 22854114 59 11818990790303186376 2297311 6 18411704292385933437 231179 274 13984664763427080668 23175994 123 17489868263232910057 23366157 5 17389654194836948971 23402539 116 18186796980651636708 23557571 272 18343024341606607533 23559900 14 18341886437271382456 239999 70 17917992789705354086 26918003 58 15985104123937031591 3004659 81 18188207599069494042 351380 3 14908185231419467084 42 15 14045742625132316448 4325135 7 15068914091862319259 474 4 15430044270320179412 4990 188 18272088301099941642 5281201 14 18131351921020847056 542803 24 16443344265104035053 543368 44 16878233055450584165 5924683 9 8141786271639567537 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 341.72 13.38 1.34 1.22 1.61 0.08 -0.2 -3.4 -3.63 -1.26 0.02 1.55 -0.04 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 711.901 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 197.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 46 12 19 41 7 35 38 21 36 11 44 43 23 22 28 9 39 34 4 37 32 6 3 13 5 31 10 25 30 33 26 8 18 17 27 2 20 16 42 40 14 24 29 15 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.08 10 0.05 11 0.44 12 0.24 13 0.57 14 -0.14 15 -0.15 16 -0.15 17 -0.11 2 -0.08 24 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 4 -0.57 5 -0.49 7 0.18 8 0.18 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 5 donor 5 1 4 9 10 11 rings 5 2 14 15 16 17 rings 5 6 7 8 9 10 rings 17 0 0 0 0 0 0 0 1 3