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0.6064 1.0146 1.3416 -0.1484 1.7606 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.04.19 02B066E000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.4437 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.921 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10838868 49 17988920063550330990 10906281 52 12679182769234255762 11578080 2 18048568672996252117 12107183 9 18334581226687960591 12166972 35 18264764532132431879 12422481 6 18342741763097770950 12633046 712 18195797695075947607 12788726 201 18200610175781434700 13009979 54 18411425050143363782 131258 38 17978215389993854795 13583140 156 17058914573525809306 13782708 43 16298103207408096130 14068700 675 18409451392559623112 14856354 85 18059851792447875982 15420108 30 17759245093932618768 1813 80 18261119560475232054 19319366 153 17400933384176757815 20600515 1 17417828261164794273 2838139 119 9583522027384727706 3552219 110 18337963376253154228 4409770 3 18269830922657119121 469060 322 17459476555029340712 497634 4 18336544898852565802 5080951 261 18046603652480246026 513202 73 17968373421005914670 563151 40 14491026044406215773 57527293 21 16916220134175896210 57527358 35 17532111530169093133 57527573 199 17773324444085759753 70251023 43 17749101223456663214 9896288 288 17844252817943108770 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 721.25 12.87 4.26 2.84 12.68 1.44 -0.85 -13.96 5.11 -1.37 0.83 -1.13 2.64 -2.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1530.71 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 395.7 Conformer RMSD 7 2010.04.19 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 24 14 20 25 5 12 19 16 26 10 3 21 23 13 7 18 11 8 2 27 17 6 9 22 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.43 10 0.14 11 0.3 12 0.14 13 0.42 14 0.42 15 0.57 16 -0.28 17 0.14 19 -0.29 2 -0.68 20 -0.29 21 -0.3 22 -0.14 23 -0.29 24 -0.29 25 0.14 26 0.48 27 0.66 28 0.06 29 -0.15 3 -0.57 30 -0.15 31 0.45 33 0.06 35 -0.15 36 -0.15 37 -0.15 4 -0.68 44 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 6 -0.57 60 0.15 61 0.15 7 -0.73 71 0.15 72 0.15 73 0.4 74 0.15 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 5 7 8 9 11 15 rings 6 22 29 30 35 36 37 rings 6 8 9 10 12 14 16 rings 37 9 6 3 2 2 0 0 1 4