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-1.3783 -0.3133 0.12 -3.4966 -5.1317 -3.7371 -4.61 -4.8636 -5.9552 5.061 5.5786 6.1951 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009609D000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.8108 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.363 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10079526 769 17458346342891041404 12342043 65 17417822711998456174 12660671 118 18266168620796486164 12788726 201 18189629262580844488 13782708 43 17418376904767295143 14040222 275 18339096981247053479 14068700 675 18334006190701966409 14117953 113 18342174407346621789 15297060 5 17550398332425978168 15324884 4 17703216305432668444 15328829 1 17532661114283808168 15400415 2 17258204173912288312 15484559 13 17545321242984639308 21033650 10 18118703036186207322 21133665 82 17470447796022778356 21796203 349 17903118583647071729 23522609 53 17749686094965419863 25223398 141 18055633907193239822 255183 451 18200604721236415887 44426701 196 16535414397082783266 4756261 7 17905855379425797592 56611832 218 16252512283774392126 6608658 132 18190478085605395956 6700243 42 18057344824115189142 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 894.72 17.26 7.33 3.95 5.19 14.09 -0.5 -20.14 5.09 9.1 1.41 -14.47 -1.9 -0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1872.207 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 503.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.56 10 0.56 11 0.42 12 0.28 14 0.28 15 0.2 17 0.28 18 0.06 19 0.42 2 -0.56 20 -0.28 21 0.42 22 0.06 23 0.33 24 -0.29 25 -0.28 26 0.42 27 0.66 28 0.14 29 -0.28 3 -0.56 31 -0.15 32 0.14 33 -0.29 34 -0.29 35 0.14 36 -0.15 37 -0.28 38 0.14 39 0.14 4 -0.43 40 0.14 41 -0.29 42 0.14 46 0.28 5 -0.68 6 -0.68 60 0.15 65 0.4 69 0.15 7 -0.57 73 0.4 74 0.15 75 0.15 79 0.15 8 -0.22 84 0.15 9 -0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 9 acceptor 3 40 44 45 hydrophobe 5 3 11 12 20 26 rings 6 1 10 13 14 16 17 rings 6 11 12 15 19 24 25 rings 6 2 10 18 21 22 23 rings 46 10 10 0 5 5 0 0 1 1