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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0097E27200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.9092 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.301 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18129385899525228599 10319926 262 18341321224096913208 10554248 39 10879723048486045424 11135609 12 18411425007156657032 11456790 92 18268729337340348659 12107698 1 18335421287788719576 12166972 35 17458628951490815084 12422481 6 17775574164617945509 12760667 363 18410851088537360831 12788726 201 18335139782594647147 13008946 335 17840323120948565633 13009979 54 18334862726939252820 13540713 4 17772199617213606694 13631057 29 18259983781980051747 13782708 43 18186515497739379010 14068700 675 18114749329605443311 14790565 3 17186162510145314229 14844126 61 18410288104271700019 14856354 85 18411985788262981359 16110190 28 18200035173981385207 16114785 44 15625665982364029145 17686467 74 18335412488182107960 17780758 139 18335137583966711667 18608769 82 18413673521900791406 18927931 339 18342171172428548623 19611394 137 18412263947972682768 21033648 29 16987127493686953688 21796203 349 18047784721015217699 22182313 1 17631462184798452612 23522609 53 17971506019738539573 23559900 14 18340755001199447076 23569914 152 12833090070306974954 2747138 104 18412267259498092770 2838139 119 10447930542490941227 3418910 222 18409736201238914716 350125 39 18342741836270074036 392239 28 18410294739579655227 4058900 60 17476084523585796817 4073 2 18339924793127555382 439807 62 17748825237301087227 4409770 3 18334851685627653085 484985 159 18333167272357595563 497634 4 18040434373723872068 504843 32 17972312911645901405 5104073 3 18342451547910027584 5109719 28 17845355809254427072 54583773 228 18261119621554138500 79837 15 17909840829850570609 8863177 126 18263644124850398706 9896288 288 18340491041594566465 999808 66 18412265030257468518 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 584.97 17.47 4.01 1.27 21.01 2.8 0.21 -12.77 4.84 -6.85 0.94 0 -0.56 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1297.931 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 54 44 42 25 59 40 19 9 57 41 6 56 51 16 28 34 53 50 36 64 18 63 10 29 24 62 46 13 48 43 12 35 17 39 33 52 21 23 20 49 5 31 8 15 32 58 37 47 14 38 55 7 27 61 3 30 22 45 60 26 11 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.19 10 -0.57 11 0.37 12 0.37 13 0.28 14 0.28 15 0.1 16 0.41 17 0.41 18 0.23 2 -0.56 20 0.67 21 0.11 22 0.4 23 -0.14 24 -0.15 25 -0.15 26 0.16 27 0.19 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 -0.15 4 0.31 42 0.15 43 0.4 44 0.4 45 0.4 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.71 50 0.15 51 0.15 52 0.15 6 -0.62 7 -0.62 8 -0.9 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 2 acceptor 1 3 cation 1 5 acceptor 1 8 donor 1 9 cation 1 9 donor 3 6 7 20 cation 3 6 8 16 cation 5 4 5 18 19 21 rings 6 10 19 21 24 25 26 rings 6 2 3 11 12 13 14 rings 6 23 27 28 29 30 31 rings 6 6 7 15 16 17 20 rings 31 0 0 0 0 0 0 0 1 5