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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001003400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.0334 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18340758317071961487 10366900 7 18186811274366127522 10759866 29 18115030817836392516 11132069 177 18131070428948117455 11796584 16 16877933937075314763 12107183 9 17830728760122635576 12236239 1 17967818215305406156 12403259 226 18337102376564607940 12403259 415 17988637485089051480 12403814 3 18113899351826111653 12553582 1 18413105056982366069 12592029 89 18411702054033083627 12633257 1 18342739606939071089 12788726 201 18271536333220297273 12839892 36 18269542879958065978 13140716 1 18269831080879487707 13167823 11 18186798054367093586 13224815 77 18412825793729280789 13533116 47 17967529056120955258 13583140 156 17969199227289319644 13675066 3 17489585653836063565 13862211 1 18411975880305860607 14178342 30 18055636114194616880 14341114 176 18408324388830062186 14341114 328 18343303686521716523 14790565 3 17474673226848475993 15142383 8 17748824077976129533 15196674 1 18342177803821207837 15788980 27 17894343372085371287 16945 1 18269558251703631460 17349148 13 18259984864121763251 17492 89 18336261224135928506 17862501 102 18335133163833421642 17959699 21 11887952163739595730 1813 80 17822017510137483381 19050596 39 18410855469087562919 19141452 34 17917997213368889999 19784866 240 17240481356130621762 200 152 13551470389102399717 20028762 73 18201994464858076951 20261772 1 18273213114295870247 20715895 44 17903065647806142613 21033648 29 16844995819896967130 21069387 34 17023187076414316680 21267235 1 18340497706808887575 21421861 104 18336266738847231682 21637258 2 16226599681678984802 22182313 1 17916307130098534412 22646028 1 18040432174600246083 23366157 5 18046344407922430573 23402539 116 18342450457240995919 23503953 91 17846779632991804241 23557571 272 17988934331342010965 23559900 14 18058174933956454246 296302 2 13039181524414749081 3004659 81 18334860510661560085 312423 11 18041286482318918764 3286 77 18186796959419705092 335352 9 18341615902093125149 350125 39 18413392055319245764 3680242 22 18410578349154807075 4072396 5 18342452625956977895 4340502 62 17240479260687488072 465052 167 18334017189722912434 474 4 17460322277045144204 5104073 3 18412544323221754473 5374978 207 18411699897959111017 59755656 215 18340774736473829022 7064713 232 17917996066338055347 9709674 26 18341620316918741015 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.01 10.57 2.18 1.19 6.32 0.49 0.06 -2.87 -2.99 -0.14 -0.21 -1.22 -0.38 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 945.976 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.68 12 0.14 15 0.14 16 -0.28 18 -0.29 19 0.06 2 -0.57 20 -0.14 21 0.49 22 -0.3 44 0.15 45 0.4 48 0.15 49 0.15 50 0.15 7 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 22 hydrophobe 5 3 4 7 9 11 rings 6 12 16 17 19 20 21 rings 6 3 4 5 6 8 10 rings 6 5 6 12 13 15 16 rings 22 6 6 0 0 0 0 0 1 8