780 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 10 10 11 7 18 9 19 12 20 12 6 7 8 12 13 14 10 9 15 11 11 16 17 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 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 -0.4895 2.9512 -3.7117 -2.1433 -0.0943 -1.5027 0.3508 0.7793 2.098 1.6695 2.5431 -2.4505 -1.8828 -1.5371 0.4329 2.0298 3.5693 -0.0065 2.4774 -4.326 2.3984 -1.9066 -0.7273 -0.5558 0.0588 -0.1537 1.3264 -1.0279 -0.8468 1.5074 0.4208 -0.4938 0.7369 -0.9753 -2.017 2.4894 0.5681 3.1898 -2.7042 -0.9468 0.1323 -0.0253 0.2389 -1.3936 0.4732 0.9213 0.0984 0.4312 0.0142 -0.3186 -0.3608 -0.211 1.4349 1.6477 0.7211 -0.6136 -0.6862 -0.1614 0.267 -0.4938 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000030C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.7877 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11031198 65 18116724099754726757 11206711 2 18189065200510410116 12932764 1 17775286105461781017 14128692 85 18343303634966291210 15477762 27 18339079418724820783 16945 1 18336837488824966712 17844478 74 17603591854615739817 20201158 50 18187085091400441834 20645477 70 18409726283768512087 20653085 51 15068915100525707294 20871998 184 17984982587983703598 21501502 16 18265341616485457848 22802520 49 17968361369491076365 23552423 10 18188497869568994848 2748010 2 18265331716532976116 528886 8 18338799038642699176 63268167 104 18339645641205763097 77492 1 17845948410796519027 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 223.48 4.46 1.83 0.86 2.25 0.65 0.11 -1.89 0.58 -1.01 -0.03 0.38 -0.07 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 468.274 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 126 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 3 5 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 18 1 -0.53 10 -0.15 11 -0.15 12 0.66 15 0.15 16 0.15 17 0.15 18 0.45 19 0.45 2 -0.53 20 0.5 3 -0.65 4 -0.57 5 -0.14 6 0.2 7 0.08 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 12 anion 6 5 7 8 9 10 11 rings 12 0 0 0 0 0 0 0 1 17