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openeye.com 2012.11.26 110.9408 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.002 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18058171631495660374 11370993 144 18056192471847654318 114674 6 16033249891382379231 11552529 35 18342161259907935358 11578080 2 18114731733294367677 12422481 6 18191596241517112691 12523318 42 18342738481489218001 12553582 1 18127432231024250719 12633257 1 17203045287101565266 12788726 201 18268170779999071645 12892183 10 18342736274324082574 13004483 165 18411977000938669613 13583140 156 17845636072422365088 13994607 96 11671773918764664213 14178342 30 18339369539233107396 14341114 176 18272369742323796552 14420673 8 17836089970694576910 14844126 61 18412258428781666259 14848178 5 18113618992839303763 14950920 106 18197765610704885336 15003188 33 8646478666330016458 15188451 53 18334006181737362234 15475509 8 11747520349109031513 16120349 306 18263924332743296219 17349148 13 17603310332431344960 17780758 139 18338228255096217464 1813 80 17603868888590985614 18222031 100 17458347412474527852 19319366 153 17252887446579998551 19377110 9 18334860545849811216 20511986 3 18187920707500557156 20642791 105 18336549322774914741 21033648 29 16415217662881524283 21673915 165 18408882911073537394 21756936 100 17631150019035171656 23366157 5 17834121123415873565 235170 7 12685675269368846082 23559900 14 17843145631082596764 3004659 81 18188786040268027095 339767 52 18260260863004667627 3459 110 17346021402922093970 3882209 13 16982908903357490623 392239 28 18198608012578742152 463206 1 18192430990129247371 474144 1 18043547194253060510 5104073 3 18269543963196621466 56616090 89 18259980483455698392 5924683 9 18411417272168639457 6371380 46 17189825550042957276 7064713 232 18268436728505398924 7288768 16 13973961017150374927 7970288 3 17313386691082804594 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.12 13.01 3.46 1.73 8.02 0.08 1.13 7.94 -6.98 -3.15 -0.01 1.3 -0.8 -1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1130.157 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 4 38 40 35 7 18 31 39 15 34 36 19 21 12 28 32 11 30 22 5 10 42 20 29 26 3 27 9 16 6 43 2 23 8 25 24 17 13 44 33 41 14 37 45 46 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.53 10 0.37 11 0.27 12 -0.14 13 0.41 15 -0.15 16 -0.15 17 0.31 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.47 25 0.08 26 0.28 27 0.28 3 -0.36 35 0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.45 5 -0.9 6 -0.62 7 -0.62 8 0.41 9 0.37 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 11 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 3 4 6 13 cation 3 6 7 24 cation 6 12 15 16 19 20 21 rings 6 14 17 18 22 23 25 rings 6 4 5 8 9 10 11 rings 6 6 7 13 14 17 24 rings 27 1 1 0 0 0 0 0 1 3