3034683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 7 7 8 8 6 4 6 5 6 12 5 7 9 10 11 8 13 14 15 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 4 2 5 7 9 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -2.7997 -0.332 -1.156 0.7664 0.1339 -1.4132 1.7682 3.0324 1.209 0.6743 -0.0136 -1.8255 1.4419 3.7101 3.4128 1.0278 0.7441 -1.1388 -0.191 -1.5209 0.1648 0.301 0.613 -0.2588 -2.0845 -2.1597 -1.7683 0.4212 0.9707 0.5187 -0.2512 0.5811 -0.3371 0.521 0.1394 -0.0152 -0.4714 -0.1668 1.5217 -0.6265 1.0163 -0.7682 -1.5018 -0.9343 0.8443 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E4E3B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.3224 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 8574429786000081620 12716758 59 18343018934537771562 12897270 3 17489591168758779036 14325111 11 18408886226228795604 14390081 3 18410009918649308485 16714656 1 18411421747287015861 20653085 51 18187661227183108204 21040471 1 18340758278316879659 21293036 1 18202559592564839565 23235685 24 18411416193957794077 23552423 10 18408602526691595402 29004967 10 10879982554087474870 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 157.64 3.92 1.32 0.73 0.4 0.42 -0.01 -1.97 0.54 -0.24 0.05 0.02 -0.03 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 303.085 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 98.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.38 12 0.37 13 0.15 14 0.15 15 0.15 2 -0.43 3 -0.73 4 0.42 5 0.3 6 0.59 7 -0.29 8 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 8 hydrophobe 5 2 3 4 5 6 rings 8 1 0 1 0 0 0 0 1 2