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2.345 1.4459 1.835 -1.7824 -0.9745 -0.4473 -0.5278 1.2172 0.5254 -1.1364 0.5517 -0.8074 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017B506D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.7792 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.474 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186809088307349833 11273773 46 18269569243728144606 11387372 6 16081367406257275218 12107183 9 18335409129147937178 121448 382 12103581795846710350 12166972 35 12319736981991120730 12293681 160 17703789180733855673 12422481 6 17894915105326105932 12633257 1 17458063785207862685 13103583 49 16371012918430247041 13140716 1 18042690674647764077 13540713 4 18265916686863416955 13583140 156 17273698856868461862 13673619 4 10159401142811735093 14178342 30 17895206519073761667 14341114 328 17022904575267664488 14466204 15 18409730647033415089 14790565 3 18411700942021876820 14840074 17 13695870337704864418 14856354 85 16950290645425802538 15183329 4 15841558470579989932 15230672 131 18408326558876107158 15420108 30 18337099082461789875 15927050 60 18412261726990437110 17093844 174 18129940200231107962 17980427 23 17967820483153582087 17980427 26 17973990775016329519 1813 80 14851604358664590534 19784866 170 18334577927752222004 20567600 254 18334568015653660909 20775438 99 10083635939393528181 21033648 29 18272361014454729992 21279426 13 18271254807267903030 21756936 100 18341322366436679980 22182313 1 18267609977419041855 23379529 103 9871161965866274189 23559900 14 18042987388501017006 23569914 2 17341769578805939280 2838139 119 18343292661156564573 3411729 13 18262799540879700771 4058900 60 18268153063127263153 4280585 95 10591751070066737909 495365 180 18198617736284615955 5104073 3 18116159857696846305 5265222 85 18193572275499448908 5385378 56 18339933593288601003 56616090 46 18413111654184105542 59755656 520 18413100671599392943 6086070 43 17203319036123148554 7226269 152 18060142054927459856 77188 2 17114662913620279823 9896288 288 18114752619825433587 9981440 41 18408610236621661347 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.89 14.12 3.47 1.36 14.58 0.61 -0.16 -13.7 -3.01 -4.4 0.42 0.02 0.52 1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1171.055 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 6 4 24 14 18 17 13 10 8 7 19 11 3 21 16 22 12 5 2 20 9 23 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.26 10 -0.49 11 -0.05 12 -0.05 13 0.65 14 0.46 15 0.14 16 -0.14 17 0.1 18 0.78 19 0.28 2 -0.68 20 0.08 21 -0.15 22 0.09 23 -0.15 24 0.28 28 0.63 29 0.28 3 -0.43 30 0.1 31 0.1 37 0.4 38 0.15 39 0.15 4 -0.57 40 0.4 41 0.45 5 -0.68 6 -0.53 7 -0.43 8 -0.57 9 -0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 donor 1 8 acceptor 4 24 25 26 27 hydrophobe 6 1 10 13 15 16 17 rings 6 16 17 20 21 22 23 rings 7 1 9 10 11 12 13 14 rings 29 4 4 0 0 0 0 0 1 3