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-1.6879 -2.6637 -2.4788 -0.5355 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C2DC2100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.7657 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 15982320023552241048 10369192 42 14201699515043304568 10391435 84 18342452639527565138 10674148 151 17846489297841064361 10928967 22 17416698040478452502 11443803 9 16198757796980805089 11796584 16 18339924823413697304 1361 87 18271541810068438798 13690498 29 18188493604582333651 13761468 95 16952520287118444005 13941219 33 18059031565162451683 14150023 24 17697897868958656025 14848178 5 18130793348086953922 14950920 106 14907901642896989682 14951699 99 9655579621802048346 15183329 4 18113616738667249452 15274700 21 17532965790210493227 15510800 12 18201997763751194538 15530120 55 17750535025453954822 17627616 140 18116998784684490362 17857418 61 17560799888744868468 17909252 39 17975706304828528528 19315092 285 15051148177947314116 19377110 9 13254789179522760096 19958102 18 18262795151745046756 21302155 148 8862943875302896082 21315764 119 18261955133504140700 21344244 78 10807074046146900581 21599406 157 18188786036632261110 22393880 68 18260543455010466080 22849339 104 18334005129866026327 23379529 103 18122627420613037955 23536364 44 18408325496826428714 23559900 14 18271515477043834552 23572383 38 18343863316924548862 24771750 20 17539950803446370349 25025965 108 16986014697741981318 25122255 55 18273219698955287202 2838139 119 11747210321030955154 3117164 225 11598358337767818748 32027 91 18342738473684850978 3552219 110 13552060835684955145 392239 28 10951467328342812868 4015057 19 17917982884678008904 4280585 95 18409164377644669712 4394409 98 18118670033684248906 44062 13 18408890650187444464 484985 159 18131080363471574803 508706 21 18261109733273878335 59755656 520 18271814476151712281 6431902 208 17989494017769270278 6608658 132 16878212091831634173 6695519 79 17196007485535665240 7970288 3 17912088557418177771 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 594.55 15.91 4.42 2.39 28.87 4.27 0.2 7.46 10.15 -4.69 -0.26 -1.18 -0.33 4.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1282.07 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329.6 Conformer RMSD 7 2010.07.16 0.8 Diverse Conformer ID List 6 2012.02.08 1 107 72 49 114 24 109 90 126 92 3 30 41 99 136 45 105 122 7 67 75 86 94 73 133 104 29 84 2 79 28 129 81 34 42 60 6 25 121 137 77 85 102 19 64 62 113 65 8 74 18 89 14 80 22 134 116 115 69 128 108 5 53 118 33 4 93 23 43 57 52 138 48 91 70 54 9 125 51 117 56 66 10 27 35 31 95 63 139 11 15 100 21 58 39 83 135 120 68 46 36 106 132 97 37 26 124 78 119 87 17 140 12 76 32 44 55 111 130 123 103 71 47 112 59 38 131 98 50 88 96 20 16 40 127 61 13 110 82 101 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.08 10 -0.15 11 -0.14 12 -0.14 13 -0.14 14 0.63 15 -0.15 16 0.39 17 -0.15 18 -0.15 19 0.14 2 -0.57 20 0.14 21 0.09 22 0.06 23 -0.15 24 -0.15 25 0.54 26 0.48 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.11 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.48 46 0.15 47 0.15 48 0.37 5 -0.63 51 0.15 52 0.15 53 0.15 6 -0.73 7 0.12 8 0.44 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 5 1 27 28 29 30 rings 6 12 17 18 21 23 24 rings 6 4 5 7 9 14 16 rings 6 7 9 10 11 13 15 rings 30 0 0 0 0 0 0 0 1 4