3235073 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 22 22 23 24 24 25 6 10 26 6 8 7 8 23 25 6 7 12 13 9 11 15 14 27 28 17 19 16 29 18 30 22 23 20 31 18 32 21 33 34 35 36 37 21 38 39 24 40 41 25 42 43 1 1 1 2 1 1 2 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 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 -1.6562 0.617 2.3387 -5.5632 0.0334 -0.2927 1.4038 1.8947 2.9015 -2.0697 3.4296 -0.9353 1.7693 -3.569 3.3623 -0.542 4.4049 0.8119 2.9676 4.3376 4.8588 -4.3141 -4.2196 -5.6992 -6.2699 -2.2961 -1.7067 -1.642 -2.0016 2.8226 2.9678 -1.2868 4.8225 1.1276 3.4793 1.8948 3.174 4.6912 5.6181 -3.8375 -3.679 -6.3127 -7.346 0.2492 -0.3554 1.3303 -1.395 1.9886 0.6358 2.2955 0.0574 -0.9705 -1.1156 -1.529 3.0061 3.639 -1.214 -1.4206 4.3402 -2.5237 4.6566 -1.0788 -2.4154 -2.9669 -1.2129 -1.305 -1.304 -1.392 0.9143 -1.6063 -1.6742 2.8035 3.9132 -1.0025 5.1292 -2.9648 5.6955 -1.6168 -1.2617 -0.0129 -2.7605 -3.7414 -1.1405 -1.3076 -1.3053 -1.4648 0.0863 0.1385 0.1103 -1.2614 0.0553 0.0936 0.0657 0.144 0.1912 0.1236 -0.9789 0.0087 0.0285 0.0685 1.4337 -0.0279 -0.9069 -0.0181 -2.3279 1.5056 0.3353 1.2327 -1.142 1.1506 -0.1089 0.5076 1.036 -0.7191 -0.014 0.0351 2.3573 -0.0672 -1.8081 -0.0473 -3.1336 -2.4495 -2.4709 2.4728 0.3916 2.2059 -2.083 2.0443 -0.2271 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00315D0100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.8463 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.769 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410292475931371586 10622 236 17700673315654051783 10721379 63 18266755742546300492 11265709 11 18410572864328640786 11578080 2 17459737143838664996 11991303 11 17538569807692838189 12107183 9 18342188730924826225 12363563 72 18410577253822465194 12422481 6 17560805368838165407 12516196 113 18409727365519976506 12553582 1 18410864234773331930 12788726 201 18262530182417565426 13052359 8 17831857949895551828 13140716 1 18267864991186644552 13533116 47 18265336286842461403 13692114 37 17770221553632444425 13757389 114 17617115611588816052 13782708 43 17896042199915131731 13785724 45 18341344309662114763 13899415 180 18340195328416225703 13955234 65 18195249055710742505 14866123 147 18050004394552442057 15042514 8 18122066399031393233 15081414 286 18338517555255785185 15250474 111 17698149996513321639 15324884 4 17342356508088169750 15420108 30 17626649850443176912 15885798 251 18412265012734512931 17539 30 18194679263558069573 1813 80 18271814505435364831 18222031 100 18343584036016983799 20369508 70 18334291002288179786 20645477 70 18266740358468824463 20832881 197 18260266335331086211 2132832 1 18114469951142427254 21344244 78 18130502028802582657 21478907 32 18338233747990110713 22033318 11 17983051966658117729 22849341 161 18339943549228456609 23536364 44 18116981205503699183 23559900 14 18337106886485763475 3004659 81 17822010878634741938 3091708 16 9354786207910086648 3103668 31 18045778988832429981 314173 41 18410016571437826347 3380486 145 17344030067305957064 3421961 26 18411136982412913977 463206 1 18333447651343238323 513202 73 18055637213828194326 5969126 39 18339924806123240158 59755656 215 18263925612712316436 613672 6 18338499868412012326 7164475 11 18192719951565718718 77188 2 18410291402305929812 7970288 3 18410291367735799130 79837 15 17475514975839084672 8863177 126 17969235602006556395 9841814 1 18408884070255557026 9981440 41 16894835337644329288 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 494.56 11.75 5.28 1.32 14.78 8.51 0.33 -16.3 -0.27 -3.27 -0.21 -0.59 -1.04 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1098.532 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 32 43 5 19 9 11 37 22 16 15 20 41 4 39 2 40 42 29 34 23 17 31 8 21 3 6 30 35 26 28 24 36 18 10 38 13 7 14 33 27 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.87 10 0.51 11 -0.14 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 0.16 26 0.4 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 6 0.41 7 0.31 8 0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 4 acceptor 3 1 2 6 cation 3 2 3 8 cation 6 2 3 5 6 7 8 rings 6 4 14 22 23 24 25 rings 6 5 7 12 13 16 18 rings 6 9 11 15 17 20 21 rings 25 0 0 0 0 0 0 0 1 3