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-0.8936 0.4144 1.8722 -0.9008 -1.457 0.2551 1.5782 -2.2976 0.6877 1.7236 -2.1555 0.3465 0.9087 -0.7989 -1.2305 -1.6672 -2.2912 -2.2309 -0.9288 -1.7419 0.9399 -1.0552 0.0688 -0.9312 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A88BF400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 64.4989 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.613 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 15592689171583381803 10076449 9 18059019376699620374 10483366 6 18190198930744631332 10688039 33 18188209797480579676 10763959 59 18409443666435638589 11045977 3 18113343029128742179 11421498 54 14707198877700741860 11578080 2 14925094719907200476 11646440 116 18409735032410548689 12035758 1 18339059550559284570 12156800 1 17839211539770993676 12166972 35 18273215300972190481 12633257 1 17678998620668588049 12788726 201 18189334581239179162 13402501 40 18335980874719516125 13590594 115 18339644443205591761 13692114 37 17968382364057013603 13899415 154 18334586723813680390 14028597 1 17750220423430945378 14170010 4 18272650138551721586 14341114 176 18413110546045827483 14464042 87 18060426793978867865 14849402 71 18262809578550905877 14955137 171 18408891715577139631 15081414 286 18411131463480626412 15131766 46 14905889537694716970 15183329 4 17275106115708880947 15238133 3 18335421326438339012 15348495 7 18187936122808219259 15419008 47 17894907400703786989 15420108 30 17770196557027451346 15475509 84 17682944506329911131 18335252 114 18339634565255214293 21033648 29 18187632592947128885 21033650 10 15122695573363963459 21285901 2 18129106619724705262 21503847 285 18335136505624088763 23419403 2 17344033349077625298 23559900 14 18410572894789518523 24771293 8 18200015374672371288 24893992 56 18261110752277730595 249057 3 18273214192607553127 3052486 1 18115581522701078196 338550 245 18335422352941356229 340366 18 18202566193813984223 3411729 13 17386860589082752628 350125 39 18412545388104624245 4144715 1 18261967327190658859 469060 322 17169278030945385452 474 4 18338232773581355547 508706 21 17968642819357691381 513532 50 17846506975467291572 5283268 108 18408599245420685012 70251023 43 17912655609893944934 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 537.8 14.23 3.7 1.31 28.01 3.89 -0.12 -3.29 -2.4 -3.67 0.49 -0.44 0.33 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1119.002 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 308.1 Conformer RMSD 7 2010.01.21 1 Diverse Conformer ID List 6 2012.02.08 1 148 21 104 129 65 103 136 3 99 123 145 5 101 45 120 124 107 119 20 76 106 137 117 18 92 90 77 134 4 61 47 28 69 122 146 34 147 141 67 130 53 29 127 26 2 108 66 46 140 54 51 19 74 58 63 30 139 96 94 133 43 102 41 22 132 78 6 13 64 32 125 142 114 87 70 72 17 126 62 93 7 10 138 36 143 49 44 144 84 89 118 57 42 73 27 38 11 111 110 79 40 128 83 23 68 86 50 31 59 105 98 113 80 135 75 33 71 97 8 95 82 81 116 131 88 37 100 55 9 15 48 109 112 16 85 52 91 60 12 14 56 121 24 115 39 25 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 1.45 11 0.41 12 -0.14 13 -0.15 14 -0.15 15 0.36 17 -0.01 19 -0.15 2 -0.65 20 -0.15 23 0.36 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.65 37 0.36 4 -0.9 40 0.15 41 0.15 43 0.15 44 0.15 5 -0.85 54 0.15 55 0.15 56 0.15 57 0.15 6 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 15 21 22 hydrophobe 5 6 7 8 9 10 rings 6 12 13 14 16 19 20 rings 6 17 18 24 25 26 27 rings 27 0 0 0 0 0 0 0 1 1