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-2.1108 -1.4748 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003E9A600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.8399 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.887 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187087243210550043 10290309 65 18339359648277436911 10411042 1 17904483261934245627 10454371 7 18342465859104826804 10595046 47 18408038512076739298 1100329 8 18411983602846813705 11991303 11 16988559152431780414 12107183 9 17900810558237049274 12236239 1 17676485056190293842 12390115 104 18270972232289227009 12403259 415 18272079505191847944 12596602 18 17458344109291392880 12788726 201 18334849550137610538 12838862 33 18336811027879726001 13140716 1 18266464381693558385 13402501 40 18343862229923166408 13726171 33 18263927644321752729 14765038 42 18129677292134638041 14790565 3 17621322338629069833 15183329 4 18059864939690460626 16087824 20 18410568463479787669 17980427 23 17894638053901966510 18336668 15 18040718099406162781 18608769 82 18411702127173913762 19427546 20 18334853931325615775 19611394 137 17969799650832723970 20281389 69 18334293159189606152 21033648 29 18339065013299262337 21236236 1 18341330071750758403 21267235 1 18339082721808268827 21792961 116 18059583456408671238 2297311 6 18342462577438270794 23402539 116 18342170090044470831 23559900 14 18270956955480841432 255183 451 17622435465303466863 335352 9 18411696600505558557 34797466 226 18060146440426354332 350125 39 18411701006509150760 3545911 37 18413671305623586424 397830 11 11242264004438122006 4073 2 18187088373436490554 4258327 124 17604733165087033996 44249763 50 17774144851880246386 445580 37 18335713749829928348 5104073 3 18044096744303897379 5171179 24 17985534792076916553 5486654 2 18411981343198111105 59567204 34 18410292531834609048 59682541 35 18260557740330038937 59755656 215 18343023281487793286 59755656 520 17095241436479515034 6327066 14 18044084671225265845 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 555.72 17.54 3.42 0.99 28.87 0.65 -0.21 5.56 -2.66 -4.39 -0.36 0.03 0.37 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1196.918 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 10 11 2 8 3 9 6 7 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.16 10 0.08 11 0.08 12 0.05 13 0.08 14 0.08 15 0.47 16 0.03 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.28 22 -0.15 23 -0.15 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 34 0.15 35 0.15 4 -0.36 5 -0.36 6 -0.36 7 -0.57 8 0.09 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 21 24 25 hydrophobe 6 1 8 9 12 15 17 rings 6 16 18 19 20 22 23 rings 6 8 9 10 11 13 14 rings 29 0 0 0 0 0 0 0 1 1