16590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 2 3 4 5 9 10 6 11 12 7 13 8 14 15 16 17 18 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.8651 -0.8663 1.8508 -1.8507 3.1806 -3.1796 4.3499 -4.3498 1.3268 1.9678 -1.3271 -1.97 3.1948 -3.1922 5.2836 4.3981 -5.2826 -4.3998 0.9643 0.9576 -0.2947 -0.2914 -0.4475 -0.4506 -0.2198 -0.218 -1.2553 -0.0078 -1.2527 0.0038 -0.7886 -0.8012 -0.361 0.1092 -0.3643 0.1204 0.5519 -0.5565 -0.3024 0.3056 0.3631 -0.3605 -0.2461 0.2448 -0.2636 -1.353 0.2765 1.3537 1.3958 -1.39 0.2874 -1.2781 -0.2888 1.2738 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000040CE00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -3.6188 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.351 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410293613981361546 114248 4 15791735217104144502 12815109 37 18410572885639849349 170605 34 9079122162905110232 18342897 14 17703791418190231113 20201158 50 18410013230005796762 20211469 26 18202565068294545120 20281407 28 18409446985780460136 20605781 2 9511468814355489731 20719005 15 18410856563940064098 21119208 17 15647052663816942435 21293036 1 15430036560595394028 22485316 2 18410569587105102434 23402539 116 9799409988514729139 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 172.34 8.6 0.98 0.79 0 0.24 0 -2.43 0 0 0 0 0.07 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 283.36 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 119.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 15 34 61 56 24 33 54 23 13 59 29 26 1 42 36 4 30 27 11 46 6 44 60 2 31 48 35 39 52 47 57 40 9 14 32 55 62 53 8 51 22 20 28 41 43 37 58 25 50 21 38 7 16 10 17 49 12 18 45 19 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.23 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.23 3 0.37 4 0.37 5 -0.29 6 -0.29 7 -0.3 8 -0.3 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 4 1 7 hydrophobe 1 8 hydrophobe 3 1 3 5 hydrophobe 3 2 4 6 hydrophobe 8 0 0 0 0 0 0 0 1 1