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PubChem ncbi.nlm.nih.gov 2012.11.26 25.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18272363171298010359 10693767 8 11458968851169018672 11475781 23 15051741872009869811 11545043 162 16950553355568746607 11578080 2 17460333263518057240 12107183 9 18272088288157322823 12107698 1 18334576811277275953 12342043 65 16515961480401200115 12403259 118 17917988421275669919 12616971 3 18342173393100778759 12633257 1 18343299279626815007 12988421 55 17403423744272266204 13402501 40 15791735165723261083 13533116 47 17894634772589221045 13540713 5 18127403668937922622 13590594 115 18334850585557096244 13673619 4 17168142300185553406 13782708 43 16660637427849567811 13968360 50 10519985963860733036 14117953 113 18059583421558731981 14739800 52 17486197109592574384 14849402 71 18335423525583348940 14950920 106 18260556649318746179 14955137 171 18410856534587923878 15021287 119 18409725158180501901 15131766 46 17900822957718300229 15238133 3 17775288274251401791 15348495 7 18114189674498729619 15352257 5 16298109769896597947 15475509 8 18201452341944209846 1577012 14 18273218629476957565 16992787 43 18113623430796327676 17980427 23 17702645770667242580 19246450 95 18122049915268352907 19301679 30 18046903784890362314 20721686 146 16056588898914894656 21033648 29 16558448852267726258 21421861 104 18411411848131697344 21521239 73 11458698362797531888 21774942 28 14117249295331617571 21927370 108 17970054571144572090 21987483 16 18045790241936629483 22033318 11 18267038162647860561 22849341 161 18409726249487336292 23559900 14 15936129672849729847 239999 70 14057009347000548686 24771293 8 18199730601524793928 249057 25 18130496539998083831 25147074 1 18199459038177522894 3004659 81 18131360729719079168 3178227 256 18041000626739499042 3552219 110 18335419025248692528 3680242 22 18343026618377052785 404807 78 9582643504656680445 437795 51 17385729110524808730 46194498 28 15430038751794158870 5104073 3 18339078319339943067 513202 73 17894908491287674773 5219985 9 18335977585507894142 57359948 33 11743571942280696691 57634706 306 9798532591654493906 58260988 587 16951709045986283892 5912855 24 18047473614859145575 6058803 2 17982438592949935630 6371009 1 18060417981038512873 6823239 73 15213296435098418244 86090 222 16733274430525017083 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 558.37 19.11 3.34 2.06 23.26 3.75 -0.27 -3.45 -11.84 -5.08 0.8 0.01 -0.43 -4.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1193.478 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 35 8 14 10 15 3 7 21 22 34 17 38 25 2 36 24 30 20 12 13 11 16 18 26 32 4 23 5 9 33 27 6 28 37 19 31 29 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.46 10 -0.15 11 -0.15 12 0.05 13 0.33 14 0.05 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.11 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.14 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.14 6 -0.14 7 0.41 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 3 acceptor 5 2 3 12 13 19 rings 6 14 22 23 24 25 26 rings 6 5 8 10 15 17 20 rings 6 6 9 11 16 18 21 rings 27 0 0 0 0 0 0 0 1 1