57473892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -1 3 -1 5 -1 7 1 8 1 9 1 1 2 3 4 5 6 7 8 9 10 10 10 10 11 11 12 12 13 13 14 14 15 16 17 7 7 8 8 9 9 12 15 16 11 12 18 19 13 14 20 21 15 22 17 23 16 17 24 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 4.9675 5.3146 -2.6358 -2.2763 -3.6048 -3.9609 4.5843 -2.1049 -3.1936 2.3833 0.9244 3.1689 0.0877 0.3963 -1.2771 -1.8051 -0.9685 2.7654 2.5387 2.8273 3.114 0.5026 1.038 -1.3651 1.3279 -0.8475 2.1494 2.2312 -0.993 -1.0763 0.1489 1.7006 -0.9464 -0.2103 -0.3945 -0.0867 0.7175 -1.6783 0.5457 -0.7381 -1.8501 -1.0491 0.6782 0.7551 -0.9981 1.718 -2.5526 -2.8572 0.1669 0.1215 -1.0774 1.0867 1.4261 -0.7386 0.265 -0.0352 0.2435 -0.7054 -0.4567 0.5957 -0.3609 -0.3206 -0.1291 0.0071 -0.0886 -1.3032 -1.3328 1.2081 1.201 -0.4653 -0.3915 0.0157 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036CFB6400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.5229 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.992 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18272663358735241767 12251169 10 18336264643446113606 12390115 104 18129964289853929816 13140716 1 18122635117268447811 13296909 8 18333448729199707100 13897977 58 18337958999338477868 14420673 8 17830447285969559170 14614273 12 18261110708695002973 14943859 89 10807940370566382238 15042514 8 18266463293912648918 15209294 21 17917726668614312971 15219456 202 18059018276618241430 16945 1 18338248145011007599 18186145 218 18129390302271894420 200 152 18340196471109719407 20510252 161 18343023280791389752 20645477 70 12613020692146320672 21339142 126 18411697712306249047 21339142 36 18201708570802434717 21652331 79 18339641265130226872 22485316 2 8286198349529478708 23402539 116 18341323474712530287 23559900 14 18128254481344571646 2748010 2 18194978343906309711 4214541 1 18410291389900432724 5104073 3 18336261259249222960 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 299.69 8.57 1.99 0.9 10.7 0.7 0.1 0.42 1.32 -1.67 -0.01 -0.56 0.1 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 624.583 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170.6 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 2 24 27 25 13 4 15 20 18 23 28 12 16 5 6 11 3 22 21 14 17 10 26 8 19 7 1 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.52 10 0.14 11 -0.14 12 0.24 13 -0.15 14 -0.15 15 0.13 16 0.13 17 -0.15 2 -0.52 22 0.15 23 0.15 24 0.15 3 -0.52 4 -0.52 5 -0.52 6 -0.52 7 0.8 8 0.91 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 6 11 13 14 15 16 17 rings 17 0 0 0 0 0 0 0 1 2