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ncbi.nlm.nih.gov 2012.11.26 10 15 18341898497855703361 10299344 5 18410012147747624810 10835480 77 11527648809705225186 10906281 52 18339096963402422654 11315181 36 18343299297676952759 12166972 35 17458346347117450036 12236239 1 18410575093253013525 12516196 113 16343985814486133025 12616971 3 18334012812960996188 12838862 33 18201992198022016801 13533116 47 18040431075974919866 13668630 136 15068624872405511120 13685833 64 16805322180734479202 13782708 43 15936405641482941346 13862211 1 18334290989424091151 14028597 1 18338517439085551027 1420 363 16370444453495931745 14251764 18 18410855485897965582 14849402 71 18268994356879303176 14856354 85 18271809064297344095 15048467 5 16774078462145143163 15131766 46 15409177821059923080 15183329 4 18410575101848229765 15461852 350 16773789312932585909 15716309 27 18187364328910057851 1577012 14 18410857698228272556 15788980 27 16298105402162439399 1601671 61 18060703883646042021 17492 89 18046057169299808994 1813 80 17895206471728531317 18927931 339 12612756826809550505 19377110 9 18410856529575018899 20567600 75 15430026639437471446 21033648 29 16588570015669083493 21130935 74 18272930522997583702 21267235 1 18187364295315236454 21623969 137 17676211260124576355 21781055 127 17988098707812575304 22224240 67 18202279212615047647 22956985 138 12542345132601218896 23035841 295 18186801391973517723 23081809 10 18410574032401373085 23402539 116 18334287669430098396 23522609 53 18264795266196280597 23559900 14 15936697055262173868 24771293 8 17916574479635294088 29717793 49 8574435348710795104 3004659 81 18410300220453576500 3178227 256 18261121789736903049 34797466 226 16415206714350763493 3680242 22 18408889525069530146 4073 2 18187932853699764530 4093350 32 16988287473827578486 4325135 7 18410855464428404077 4340502 62 16200153192625075670 5104073 3 18338516464127967794 5758199 1 18412826902099992058 59755656 520 17894630387823595467 6009941 240 14476956817796549758 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.85 19.43 1.58 1.1 0 0 -0.07 0 -7.05 0 0.15 0 0 -1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1137.684 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 5 1 35 71 13 7 4 38 31 46 79 34 50 18 69 32 68 21 47 63 43 48 60 23 30 6 39 80 11 22 70 8 58 65 17 44 20 67 72 33 3 66 36 64 74 78 25 75 45 57 24 41 42 76 49 59 82 9 19 40 53 81 37 62 73 27 26 12 51 84 29 10 83 52 14 54 28 15 61 77 16 55 56 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.56 10 0.42 11 0.28 12 0.28 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.56 20 0.08 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.56 26 0.56 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.36 6 -0.36 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 9 11 rings 5 2 7 8 10 12 rings 5 3 5 19 23 25 rings 5 4 6 20 24 26 rings 6 13 15 17 19 21 23 rings 6 14 16 18 20 22 24 rings 26 4 0 4 0 0 0 0 1 1