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ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031B1D0900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 136.71 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.554 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18336558123015120777 10299344 5 18334577966343721574 10319926 262 17988634203517337659 10411042 1 17983012543322572831 10595046 47 18334012826252053620 10912923 1 18334576837014943826 11059845 2 17622996907891100936 11101153 10 18265336286231077501 11315181 36 18410858789165906485 11524674 6 16056604295956004007 11545043 162 17775564255922782264 11963148 33 18272082851030466174 12107183 9 17903068941486161986 12166972 35 18337393845756285988 12236239 1 18333449850222977382 12403259 415 16845572024061408594 12616971 3 18041560239687525266 13073987 5 18408037425090966504 13533116 47 18040990748673368874 13631057 29 18271524290870243103 13782708 43 17203603826113219230 13785724 45 17758673344388156554 14068700 675 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18187936117764230932 25147074 1 18335140886131852641 3004659 81 18334295371103155326 335352 9 18342454864494568173 34797466 226 17203054088207044372 350125 39 18341614841294224861 3633792 109 17458332044971201879 3663271 9 18409164407572193722 397830 11 15840411774003923022 4015057 19 17458915936615731880 4073 2 17749677410573351602 4214541 1 18413953884428328877 4325135 7 18408887360195289614 497634 4 18333446564973845141 5104073 3 18411417306407046032 531348 171 17750501915439733967 6327066 14 18191584139323380309 67856867 119 18337673147437067701 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 524.87 18.91 2.72 1.26 12.45 0.47 0.63 -1.71 0.18 -4.43 0.36 1.06 0.01 -3.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1139.117 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 4 25 22 17 10 8 6 29 23 2 9 12 16 30 5 7 13 32 28 3 34 11 26 24 21 33 14 27 18 20 31 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.36 10 0.37 11 0.1 12 0.72 13 0.08 14 -0.15 15 0.41 17 0.31 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.37 26 0.37 27 0.28 3 -0.84 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 6 -0.84 7 0.37 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 cation 4 3 4 5 12 cation 6 11 13 14 18 19 20 rings 6 16 17 21 22 23 24 rings 6 2 3 7 8 9 10 rings 6 4 5 12 15 16 17 rings 27 0 0 0 0 0 0 0 1 1