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NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 47.9959 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.489 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17976814295137919539 10165383 225 17263315850692385392 10369192 42 17058915858090582280 10871710 139 18263103053766273324 10940486 97 17914894472537706014 1100329 8 18338803428637794083 11045515 52 18261106387446232604 11265709 11 18409169917482575024 11421498 54 18113892715616713450 11595378 159 18263912277281708202 11833330 49 18410293588253833896 12236239 1 18113617889508053410 12422481 6 17981291742419593592 12788726 201 18261387789482580042 13004483 165 18409440371810574538 13009979 54 18058741333016631651 133893 2 17759500545812953479 13540713 5 17841438339239638735 13590594 115 18408608076174191161 13681431 1 18266461103573312192 138480 1 15240322009749448316 14022347 108 18410022021751533035 14347332 77 18265331708286634398 14415361 192 17242422089419068852 14910302 57 17916036676825979166 14955137 171 18338250344124141923 15961568 22 18339639075124388248 16087824 20 18266178336767039325 167882 2 18047475813613037997 17357779 13 18200857509651737469 17876694 64 18041291962776128468 17980427 23 17916299610022372455 1813 80 18411982489627533011 18769570 83 18335139752693100763 18785283 64 18120664784263336899 20600515 1 18271528701295351582 21033648 29 17703780410812031563 21285901 2 17916596340364469383 21304303 282 17398906572088382532 22907989 373 18191296088049541252 23366157 5 17903065973837995715 23402539 116 18342171176782193894 23419403 2 18056733589844539344 23557571 272 18341613681468503662 23558518 356 17901108512296574458 23559900 14 17917998265552052974 23566358 27 17906453582417717303 25147074 1 17913497011224635191 3178227 256 18337688481493857083 340366 18 18270959163347401487 345986 75 17823395155236444650 4409770 3 18119792643592466437 469060 322 18337123262789543785 6442390 28 17693101759960656505 6443956 14 18266176325899158668 7164475 11 18263359188425589234 7399639 24 18130209529019583250 7495541 125 17895768416765567619 7808743 9 18121223078788941152 81228 2 18339375049618301346 84936 182 17691692607313823653 90316 7 18410284783528932602 9925002 15 18338535069948126709 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 483.95 8.73 5.41 1.21 3.97 9.94 -0.01 -8.53 0.76 -2.71 -1.45 0.54 0.31 -0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1049.605 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 265.1 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2011.04.04 1 5 3 6 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 0.33 10 -0.33 11 0.17 12 0.14 13 -0.18 14 0.05 15 -0.11 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.14 24 0.14 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 8 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 3 1 2 12 cation 5 1 2 10 11 12 rings 6 1 12 13 15 16 17 rings 6 14 18 19 21 22 23 rings 6 3 4 5 6 7 9 rings 24 0 0 0 0 0 0 0 1 1