6892904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 21 21 22 23 23 25 25 26 26 27 27 28 28 29 30 30 31 33 35 35 36 36 37 3 4 7 12 16 28 24 53 32 34 47 9 32 52 33 34 35 34 36 17 18 16 19 20 15 22 25 23 26 27 19 38 20 39 40 41 22 24 32 42 24 43 30 44 31 45 29 46 29 33 48 31 49 50 51 37 54 37 55 56 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 9 -1 8 33 51 28 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 -7.4066 -0.9714 -8.282 -7.2473 7.1902 5.0447 -7.9206 3.6036 2.518 -6.8283 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0.9114 1.0859 2.6968 2.2631 -1.3944 -0.5518 -0.9186 -0.0772 -1.2774 1.6428 -2.324 0.5624 0.376 0.7829 0.5996 -2.5245 -1.084 -0.3418 -0.1268 2.5089 0.6659 3.6115 2.8097 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00692D6800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.1604 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.102 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11181472 205 18411422787729826834 11386260 185 15482385461199977474 11578821 258 18261103063453555701 12125137 17 18410863156762934144 12539765 74 18343868792823969774 13294257 49 17748828531514961324 13627175 4 8646776595205391688 13782708 43 12107800621989139983 14040221 8 18341346505424274918 14664723 55 18410293601661416854 14849402 71 18408323315162676061 15064981 194 18268994365479358230 15198563 99 16200164183441086048 15400415 2 18261384599098059666 15554971 5 18340758291386943438 15781502 685 17918274221168539426 15840311 113 17967527970391190462 16728433 281 17489039145234191425 16989713 51 17700685435672375295 2026 5 10591777480147773628 20766409 102 18341900727502944641 20982279 24 13110410168147510055 24771293 8 18410857663494078956 25025965 108 11891626766798833593 25242607 90 8790892861355020606 2747138 104 15140960634759841342 3418910 222 18273217508870379289 3711267 37 18335706044210550468 397638 26 15357701889664346560 397830 11 14201696280716919447 4073 2 17458904976887977698 4169191 19 18409445882295846039 4173938 188 17748834034306538283 44555599 121 18410575076321181272 44802255 64 16702295746900468159 5937810 71 18272658960377617824 6057620 51 18342448228670622519 6289498 60 18040989644714085092 6673363 416 18131068290550224447 9962374 69 10519987055061936134 9980921 221 17203336576442493041 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 711.04 36.25 4.4 1.86 36.37 1.48 0.45 29.89 -3.77 -0.84 0.95 -2.18 1.46 -7.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1567.902 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 37 182 152 39 176 9 51 185 85 130 23 63 183 57 73 157 116 13 129 136 20 186 88 4 170 173 83 75 43 107 48 96 47 24 8 74 97 119 36 171 38 72 154 120 28 29 159 114 140 50 189 12 56 161 132 138 40 14 3 123 160 33 94 105 79 26 155 109 104 44 124 55 18 113 71 15 142 122 108 143 144 21 6 2 164 16 118 64 110 137 52 93 65 156 125 163 61 92 115 102 35 22 41 45 112 32 147 59 103 180 169 141 60 188 131 7 76 179 84 139 100 98 89 106 91 135 5 178 80 30 77 167 67 10 58 95 11 17 166 62 46 31 70 111 99 78 153 121 134 27 49 187 174 82 175 81 53 133 68 172 101 86 117 42 34 66 90 184 54 146 168 25 87 19 165 181 149 145 69 148 151 127 177 162 128 126 158 150 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 1.45 10 -0.62 11 -0.62 12 -0.01 13 0.05 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 0.05 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.54 33 0.47 34 0.82 35 0.16 36 0.16 37 -0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.42 48 0.15 49 0.15 5 -0.53 50 0.15 51 0.06 52 0.37 53 0.45 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.76 8 -0.37 9 -0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 2 16 27 28 29 rings 6 10 11 34 35 36 37 rings 6 12 13 17 18 19 20 rings 6 14 15 21 22 23 24 rings 6 14 15 25 26 30 31 rings 37 0 0 0 1 1 0 0 1 14