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2012.05.21 032E79A100000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.9773 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.759 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18412266133562435673 10391435 84 17604433014917027426 10595046 47 18335986377042445336 11315181 36 18343024398406351553 11524674 6 16415757527095502157 11963148 33 18341044125624052374 12144603 126 18411711979913819329 12166972 35 17821734901658944508 12236239 1 18335423430993633652 12516196 113 18413671313744600793 12592606 108 18412260662760661199 13248334 5 18121779701370254044 13533116 47 18333732391311718832 13692114 37 18260261942097163826 14068700 675 18273216404510345033 14251764 18 18341895207784069495 14394314 77 18339084796340763617 15064986 266 17822303331442112664 15183329 4 18040149608897333363 15198563 99 16226320418088121567 15301273 46 16630533916436158780 15419008 47 15574713612098335860 15716309 27 18409168783558409497 1577012 14 18411703175161550196 15927050 60 17697030710824387708 16992752 21 18272380784163156996 17492 89 18049721820259697874 19611394 137 11239415165310203301 20028762 73 18338796711530878842 20105231 36 16056887940022957172 21049683 271 18338238266528938460 21130935 74 18199746943574999666 21267235 1 18343023337380455245 21403212 168 9439414505767375628 21781051 124 17632585938050127574 22149856 69 17631743664450009650 23389318 12 18334576879869911892 23522609 53 18195277505300713648 23559900 14 18337950225053069553 23569943 247 18336262319505440611 335352 9 18342454843041298269 3383291 50 18412543249981817411 397830 11 15697137682157921619 406291 66 18189047617278959906 4073 2 18189620621417946576 4325135 7 18409172117191866964 439807 62 18408323263733610784 44389302 135 18198336266015408154 4461854 278 17702955862990993927 44880568 143 16225762987067429076 45377200 153 17632305613697559926 5104073 3 17774166829243965401 5219985 9 18341895203632189577 5385378 56 10015599293189190564 54039377 194 18408886196734211102 5470011 282 17895192241969207430 559249 180 18343019991880305149 6691757 9 16200428084012994567 96874 4 18410571786133470351 9831232 110 17984992501422987830 9962374 69 17988073522029536367 999808 66 18040727987101119987 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 582.82 28.81 2.99 0.93 5.98 0.15 -0.01 17.08 0.66 0.91 -0.18 0.06 0.12 -4.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1260.315 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 9 16 8 10 21 23 12 28 22 11 15 6 18 27 14 25 20 5 29 19 26 13 17 1 24 7 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.08 10 0.3 11 -0.14 12 0.12 13 -0.15 14 -0.15 15 0.05 16 0.57 17 -0.15 18 0.17 19 0.06 2 -0.57 20 -0.11 21 0.44 22 0.09 23 0.54 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.28 3 -0.36 30 0.28 35 0.15 36 0.15 37 0.15 4 -0.36 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.48 7 -0.57 8 -0.49 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 7 18 20 21 rings 5 6 9 10 11 12 rings 6 11 12 13 14 15 17 rings 6 22 24 25 26 27 28 rings 30 0 0 0 0 0 0 0 1 3