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100.7165 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.453 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113622317724259313 10050765 1 18338517542904165730 10411042 1 17689998938754338058 10595046 47 18412541003623347679 10937287 8 18411136935168669690 11720765 8 17773608122686473462 1200032 147 17531545269096307628 12107183 9 18262785308249612906 12390115 104 18270413787724493297 12422481 6 17313098622967031253 12788726 201 17489034772767625320 13140716 1 18335978697361533818 13383668 362 18338219532266501754 13540713 4 18266197165407955210 13540713 5 18267003111752475562 13617811 41 18336817706575457717 13878862 14 18190723285235258972 13944108 23 17978238153758081324 13965767 371 18113887270135764412 14251764 75 18341905052055418761 14294032 229 18126292071298990383 14429114 114 18340484482974614969 14528608 73 18413388718071030631 14739800 52 18268695268815854528 14790565 3 18339645547043549561 14840074 17 17386294301934565212 14848178 96 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18338800014439695166 3388396 114 16828678319753458556 34797466 226 17917436393597681389 350125 39 18336547110681536988 376196 1 18336827490057303275 3918712 181 18340759429543234457 4073 2 18113625598594295250 44249763 50 17487888124189948144 469060 322 17831319545722594994 5104073 3 18260830392911381555 5219985 13 18412824719818833854 550186 72 18410292549816429149 6058803 2 18056186983286106207 633830 44 18341044129707419095 636775 72 17981041140153862592 6371009 1 18196924479339786696 67856867 119 18337667508018277499 7064713 232 18261954149919706476 7288768 16 18040996297080259219 7808743 9 18338231690869600594 9849439 229 18408322211197246990 9981440 41 18334577987903260027 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.67 15.58 4.19 0.83 7.9 0.47 0 -15.38 0 -1.99 0 -1.04 -0.43 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1252.832 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 11 0.21 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.14 2 0.36 20 0.14 21 0.14 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 7 -0.15 8 0.21 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 6 1 2 3 4 11 13 rings 6 1 2 5 6 7 8 rings 6 19 23 24 25 26 27 rings 6 3 4 9 10 12 14 rings 6 5 6 15 16 17 18 rings 27 0 0 0 0 0 0 0 1 1