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-2.1327 0.2195 -1.0353 0.9022 -0.134 0.117 -0.444 0.2958 0.3233 0.0251 -0.0431 1.9973 -0.0756 0.0229 0.1896 -1.957 -1.5683 -2.5934 -1.6696 3.2477 2.0064 2.1995 2.1083 1.6289 0.3383 2.5334 2.6637 -2.7212 -2.8414 1.3038 1.2697 1.3115 0.1177 -0.4151 -0.8637 -2.041 0.3317 2.5119 -1.6725 -1.3341 -1.9274 -1.0612 1.8433 0.9357 -0.2569 -1.5229 -0.0234 1.3904 -1.0325 0.1472 0.5327 -1.1105 0.5708 1.8605 1.4188 3.0573 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BDFD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 138.2389 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113621161903504077 10006869 2 18337948987854210792 10190108 129 15285357276369025072 10554248 39 17060350582734948084 10764073 3 17967812717652887310 11672396 43 16589160501249183563 117089 54 10950604221091739221 12422481 6 16805322206425804950 13150687 139 17203336585021728518 13383668 362 17023766571146336419 13673619 4 8214135249306852927 13782708 43 8357994242741796972 13811026 1 18413392037811763811 13911987 19 17346883338877042099 14394314 77 18334013887067732513 14415361 349 9726472789934544617 14931854 50 13758357735316596869 15064986 96 18041566832093781251 15183329 4 15410897353744191436 15392192 104 16660944256487387306 15840311 113 18341335496320353412 16728433 281 15408659702228845785 16758388 162 18114734963457297176 19302320 297 18260274052828849365 20511986 3 18201434840025948146 21033648 29 18040724662063313071 21130935 74 18113335336457544442 23522609 53 16661230151180371574 255183 451 10447918465269563747 2838139 119 18341611568011959917 312425 54 17531246184220595618 3918712 181 17917989503723811232 4093350 32 18200311009603116006 504843 32 17988644150615006255 5104073 3 17967812790688203042 5372103 7 18339073780103226813 54039377 194 11097857380227852024 5470011 282 11024103248501698416 563151 74 18040435452119515011 57527293 21 14419003772617569087 6009941 240 18260833726164543216 6036956 94 18341908427705236241 6058803 2 15622874244884104955 6086070 43 17560792273108262072 9896288 288 13624351431281459671 999808 66 8790884086536601649 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 749.78 22.41 3.32 2.05 12 1.13 -0.52 22.43 7.2 -0.24 -0.1 -0.51 -1.27 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1614.114 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 408.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 24 15 17 27 12 25 19 22 3 29 4 23 14 13 16 5 6 7 26 21 11 18 28 20 2 30 8 9 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.68 10 0.28 14 0.06 15 0.28 16 0.14 2 -0.68 27 0.28 28 0.45 29 -0.28 3 -0.56 30 0.42 31 -0.14 32 0.56 33 0.71 35 0.28 36 0.28 37 0.28 39 0.28 4 -0.57 5 -0.43 6 -0.56 65 0.4 66 0.06 67 0.4 7 -0.57 70 0.15 8 -0.56 80 0.4 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 5 10 12 16 19 22 rings 5 5 29 30 31 33 rings 6 10 11 12 13 17 18 rings 6 11 13 14 15 20 21 rings 6 14 15 23 24 26 27 rings 6 6 32 34 35 36 37 rings 39 12 12 0 0 0 0 0 1 1