43518561 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 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 5 6 6 6 7 7 8 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 14 4 5 7 12 19 8 9 10 25 26 8 11 9 10 13 13 20 14 15 21 16 17 22 18 23 18 24 27 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 3.0997 -3.2112 0.7998 -1.8478 -3.8945 -4.3442 -0.4698 -1.6629 -2.9638 -3.1141 -0.6426 2.0953 -1.9096 3.2236 2.2318 4.4884 3.4968 4.625 0.7728 0.2192 -1.9375 1.3752 5.3779 3.604 -4.4329 -5.1837 5.6099 2.1298 2.1102 0.6626 1.9768 0.9479 -1.9255 0.071 0.7267 0.0726 -1.2584 -1.2579 0.1426 -1.8948 0.7335 -0.9845 0.1975 -1.5206 -0.9297 1.6744 -1.8434 -2.9273 -1.4535 0.6462 -2.395 -2.7011 -1.4237 -1.3464 -1.5037 0.7918 -0.1522 0.5922 0.478 -0.4355 -0.2054 0.1504 0.0778 -0.3531 -0.633 0.0743 -0.7038 -0.4943 0.8847 -0.2525 1.1265 0.5579 -0.0551 -0.9513 -1.0522 1.3609 -0.6877 1.7618 -1.08 -0.1741 0.7473 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02980A6100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.4917 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18412541020317985079 10616163 171 18412828005627466926 11578080 2 18118935153219878796 11615757 297 18040149626198229070 12107183 9 17833266420174679090 12236239 1 18334857220858990566 12251169 10 18336828589346689768 12670546 56 18412538842764135308 12788726 201 18270690877919591211 12916754 54 18186515527144585327 13167823 11 18408886239330124754 13538477 17 18412542106949920672 13583140 156 16988546984335813686 13675066 3 17774997964901691526 13862211 1 18129375064129543631 14420673 8 17982453690135254286 15375462 189 18113894910697850946 15442244 35 18336544928590282568 15669948 3 18272651293929339007 16752209 62 18201709669965987383 17492 89 18410857659321157870 17804303 29 18130784577051611651 1813 80 17677902219420515390 18186145 218 16660361497981025832 18222031 100 17630319977502556639 19050596 39 18408323285129033688 19422 9 18407759244227642682 200 152 18334569183246332079 20279233 1 16272207479316652012 20281475 54 18335975390152020922 20510252 161 17988928881292178595 20645477 70 16515948295125947594 21065198 48 18409445882395981642 21267235 1 18410299137410005238 2255824 54 18040718099985891270 22646028 1 18335415772992760546 22646028 28 18408036329689962442 23402539 116 18060127774424723951 23463225 33 18408884014616108830 23532345 12 18410572877540460326 23557571 272 17703800227257709110 23559900 14 17916599622141145510 23598291 2 18334019389004501116 312423 11 18335148617236574326 4214541 1 18413106139219191896 474 4 17678744655596237996 5104073 3 18411980269424607002 573450 72 18412820266032530962 58051976 100 18335422352534485652 67856867 119 18264201577662607080 7097593 13 18191861232710223114 7615 1 18408037433533364012 77492 1 18334577949290206044 77779 3 18412825776844797738 84936 182 18121788485205563212 9709674 26 18412552011171470294 9981440 41 17470166324918470720 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 346.51 9.21 2.2 1.02 1.72 0.47 -0.08 -1.05 0.41 -0.63 -0.14 0.36 0.13 -2.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 750.434 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 189.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 16 21 9 18 6 11 20 12 2 7 15 14 5 4 19 8 17 10 22 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 0.1 11 -0.15 12 0.1 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.4 2 0.24 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 27 0.15 3 -0.6 4 -0.41 5 -0.41 6 -0.9 7 0.1 8 0.29 9 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 cation 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 5 2 4 5 8 9 rings 6 12 14 15 16 17 18 rings 6 7 8 9 10 11 13 rings 18 0 0 0 0 0 0 0 1 6