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ncbi.nlm.nih.gov 2012.11.26 55.926 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 11023833855357415055 10369192 42 18196940092152802876 10498660 4 18187644678647528739 11135926 11 17560809874427624702 11578080 2 16806981334542343845 11763715 3 15625397701716781634 12422481 6 15502363526661270510 13224815 77 18335698313195285611 13782708 43 17060054796357722238 13911987 19 18271520991981711073 15361156 5 17702676440527841717 15799311 1 16486976210693489943 15961568 22 18187645851300961212 17980427 23 16009025137903190390 1813 80 14692571001048933514 18608769 82 18040428924597263731 20511986 3 17023446600235313379 20775438 99 18342735230637188934 22182313 1 18189638166301348082 22393880 68 18260276234650435087 23522609 53 16486154888455779433 23559900 14 18340210687525347874 23569914 152 17408799921980672637 2838139 119 18116145765782813136 34797466 226 18411698786053165845 44802255 64 17622751008767254428 46194498 28 18130798819859413414 513532 50 18334016082312089724 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 685.23 15.1 3.13 2.46 0.37 0.83 1.32 5.06 9.3 -3.56 0.19 -0.74 -1.03 2.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1473.398 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 376.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 6 13 15 14 7 4 11 10 12 5 8 3 9 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.34 13 0.34 14 0.34 17 0.28 18 0.28 2 -0.34 22 0.48 23 -0.28 24 0.45 26 -0.29 27 -0.14 28 0.34 29 -0.14 3 -0.43 30 0.66 31 0.54 32 0.06 34 0.66 36 0.06 4 -0.68 5 -0.57 55 0.15 56 0.4 57 0.15 6 -0.43 60 0.15 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 35 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 10 11 14 16 19 rings 6 10 11 12 13 15 17 rings 6 12 13 18 20 22 23 rings 6 18 23 26 27 29 31 rings 36 8 8 0 0 0 0 0 1 2