69367168 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 17 8 8 7 7 7 7 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 4 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 13 14 15 16 16 17 17 18 18 20 21 22 22 23 24 24 24 25 25 25 21 15 24 19 25 8 10 11 12 12 13 8 20 14 20 9 13 14 16 17 26 27 28 29 15 18 19 21 30 22 31 19 32 33 23 23 34 35 36 37 38 39 40 41 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 4 8 10 11 12 3 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 -3.5448 3.1587 4.7102 -1.3151 0.5647 -0.966 1.1318 -0.4547 0.8381 -2.5514 -1.7022 -0.6471 1.3389 1.6168 2.6461 -2.4738 -3.7953 2.9149 3.4325 -0.135 -3.64 -4.9615 -4.8839 2.9786 5.7395 -0.7699 -2.2132 -2.2763 -1.239 -1.5099 -3.959 3.5418 -0.5248 -5.9309 -5.8009 3.4249 3.4809 1.9145 5.7734 5.5831 6.6969 -1.8478 -2.0797 -0.3465 0.2005 -1.4267 2.3028 2.7803 1.119 0.7113 -0.1199 0.9153 -1.105 -0.5267 1.5985 -0.8806 -0.7579 0.2155 1.2144 -0.0122 3.0681 -1.0608 -0.0872 -0.7255 -3.1862 0.0368 1.1539 1.8622 0.2463 -1.8303 -1.0283 0.7072 1.8813 4.0209 0.1727 -0.9553 -4.0695 -3.0035 -3.3801 1.126 -0.4293 -0.3063 -2.9347 0.6282 -0.859 1.2801 1.3099 0.0397 -1.0393 0.4473 0.1384 0.5338 2.5595 1.6329 0.5648 -0.6251 0.2268 -0.7041 1.0689 -0.9437 -0.5241 -0.6856 -1.4072 0.3659 -0.8721 -0.2521 0.0508 3.088 2.3487 3.2118 2.2195 -1.1292 2.0201 -1.5334 -1.0224 0.7814 -1.4084 0.2128 -1.2073 -0.4198 0.1545 1.0287 -0.3508 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0422758000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.4348 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.969 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18115611312831723816 11578080 2 18058144190517928377 11796584 16 17346882264855832223 12236239 1 18201727257956933985 12422481 6 17838924546220022377 12553582 1 18408600361869439414 13009979 54 17917433193731066007 13140716 1 18044678605198971080 13911987 19 17750253507284632758 14251757 17 17023173903839342599 14294032 229 17488472867841931449 14787075 74 18059573654940049760 15163728 17 14418958584849384183 16945 1 18115893887277656616 17349148 13 18187079555715040152 17357779 13 18040999522790297148 1813 80 18341338794760518351 18186145 218 17677043663683715969 200 152 18410295808910239864 20511986 3 18060410343974626877 20600515 1 16056333820406154249 20626108 58 17559944601594122711 20645477 70 18041571324892705432 21285901 2 17676485021165703358 21452121 71 17703505609765540265 221357 26 18113610188921238333 2334 1 17613185239723717144 23402539 116 18408042896821285736 23419403 2 14572016152027375064 23557571 272 15482402958131674561 23559900 14 18115315608813179252 238 59 17752462494806224367 25 1 17748823042556390009 2748010 2 17684113626592951432 3009799 131 17894623786474529524 3323516 105 17895194467379230403 46194498 28 17458907170987823535 463206 1 18412544344470133278 57527295 17 17677590048143358207 602551 16 16630533942063219407 6913067 236 18339063948700676090 7164475 11 18191864527002412284 7808743 9 14273999010646029351 9981440 41 17117750896184777993 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 484.7 9.35 2.69 1.87 1.24 0.2 -0.07 -4.09 -2.5 1.23 -0.96 -1.86 -0.34 -2.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1068.895 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 7 18 20 5 3 13 15 8 6 21 22 2 4 9 11 17 14 19 16 10 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.18 10 0.36 11 0.5 12 0.79 13 0.18 14 0.31 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.47 21 0.18 22 -0.15 23 -0.15 24 0.28 25 0.28 29 0.06 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.63 5 -0.63 6 -0.62 7 -0.62 8 0.67 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 3 4 5 12 cation 3 4 6 8 cation 3 6 7 20 cation 6 10 16 17 21 22 23 rings 6 4 5 8 9 12 13 rings 6 6 7 8 9 14 20 rings 6 9 13 14 15 18 19 rings 25 1 0 1 0 0 0 0 1 1