6175 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 16 16 11 12 9 24 10 25 13 27 15 11 14 15 15 17 17 29 30 10 11 18 12 19 20 13 21 22 23 16 26 17 28 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 9 2 11 10 18 2 1 10 3 9 12 19 1 1 11 1 6 9 20 1 1 12 1 10 13 21 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 -1.3683 -1.231 -3.4011 -2.3406 1.5749 0.7134 3.0757 4.608 -1.3632 -2.795 -0.6513 -2.6152 -2.516 0.9872 1.7835 2.2224 3.3166 -0.999 -3.4236 -0.6785 -3.3975 -1.6847 -3.4425 -0.2819 -2.9172 0.1691 -2.2935 2.4436 4.8271 5.3859 -0.5375 2.3579 1.5647 -3.061 2.299 0.2043 0.6863 -0.9701 0.9821 0.5939 0.5865 -0.688 -1.9335 -1.1073 1.1256 -1.5489 -0.554 0.4085 0.4926 1.3954 -0.8213 -1.8924 -2.0707 2.5459 1.5931 -1.8039 -3.843 -2.5709 -1.9257 -0.3252 1.0213 -1.0898 0.3593 0.2768 0.7017 0.2592 0.1552 -0.4074 -0.7969 -0.4939 0.4853 0.3077 -0.5629 -0.0972 0.3883 -0.3268 -0.18 -1.6576 -1.3823 1.2251 1.0636 -1.2707 -1.1302 -1.1852 1.2014 -0.1908 -0.2991 -0.6039 -0.669 -0.3189 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000181F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.1138 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.961 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411694404770078224 11132069 177 18412822495437062170 12138202 97 18115012001220568087 12500047 106 18337105674893132895 12932764 1 17967523554314957576 12969540 114 17969481746681847869 13024252 1 16009039354287131313 14115302 16 18337121076640848108 14965852 173 18412262847944096235 15219456 202 18411979191171699496 15375462 6 18194399124479270012 15775835 57 18261396585448936107 16945 1 18264191556986525129 200 152 17703501129908876543 20201158 50 18340205189613657590 20871999 31 18260255361731791135 21501502 16 18410012182033575048 221490 88 18268153226605162218 22802520 49 18409727391458072089 2334 1 18194117645012380635 23388829 49 17762053642093464429 23402539 116 17385723582611690134 23559900 14 18270389602748046144 238 59 15803511789981595141 25 1 18194397784502338045 2748010 2 18266169720027869727 2871803 45 18265041608493146207 5493415 88 18342737442455018858 6333449 129 18335699421249225375 69090 78 18338231575232485559 74978 22 18342174462072875097 81228 2 18115584988939853913 8809292 202 18409731750844888586 93112 12 18412260635993734309 9709674 26 18343585152798249287 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 305.56 6.19 2.49 0.85 3.79 0.49 0.05 1.39 0.49 -1.33 0.09 -0.24 -0.16 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 644.293 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 171.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 8 9 12 13 4 3 14 5 7 6 11 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.56 10 0.28 11 0.58 12 0.28 13 0.28 14 -0.04 15 0.84 16 -0.14 17 0.49 2 -0.68 24 0.4 25 0.4 26 0.15 27 0.4 28 0.15 29 0.4 3 -0.68 30 0.4 4 -0.68 5 -0.57 6 -0.47 7 -0.66 8 -0.85 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 8 donor 5 1 9 10 11 12 rings 6 6 7 14 15 16 17 rings 17 4 4 0 0 0 0 0 1 3