58922268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 2 -1 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 3 4 10 16 5 15 6 7 8 11 9 12 10 13 10 14 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2.7943 -3.5204 4.1026 1.8917 0.4993 -0.3797 0.0008 -1.7569 -1.3764 -2.2553 -0.0033 0.6649 -2.4211 -1.7394 2.2484 3.9745 0.5025 0.3481 0.0999 -0.5142 -0.2922 -1.3754 1.0104 -1.1559 1.23 0.1468 -2.395 1.8706 -2.0188 2.2565 -1.4581 0.4128 -0.2336 0.0439 0.2414 -0.0493 -0.0241 -0.02 -0.0045 0.0037 0.0191 0.0233 -0.0352 -0.0048 0.0062 0.0344 -0.1311 1.1527 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0383151C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.3294 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 17561365080016765545 12932764 1 13840539726732719680 13024252 1 15502374530362038515 14325111 11 18410856512532364340 16945 1 18410301302226003061 20645464 45 18131636689999596550 20871998 184 18129667533462779295 21040471 1 18338798918763474727 21293036 1 18411130342820625325 23235685 24 18411696569660084845 23402539 116 18271795813763910709 23402655 69 18195509417440869285 23552423 10 18044375165068346836 2748010 2 18123466348169426317 369184 2 16370723742360649480 6333449 129 18271803557473933007 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 183.21 5.01 1.29 0.59 4.14 0.12 0 -0.62 -0.23 -0.46 0.01 -0.02 0 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 376.307 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 106.3 Conformer RMSD 7 2012.02.08 0.4 Diverse Conformer ID List 6 2012.02.08 1 6 7 4 2 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 0.02 10 -0.17 11 0.15 12 0.15 13 0.15 14 0.15 15 0.4 16 0.4 2 -0.83 3 -0.4 4 -0.52 5 0.1 6 -0.15 7 -0.15 8 -0.15 9 -0.15 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 1 6 5 6 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 1