40488837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 18 19 19 19 20 20 21 22 22 22 4 5 23 23 5 6 24 7 25 8 26 27 10 28 29 9 30 31 11 32 33 12 34 13 35 36 14 37 38 39 40 15 41 42 16 43 17 44 20 45 46 19 21 47 48 22 49 50 21 51 52 23 53 54 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 4 1 6 5 24 2 1 5 1 4 7 25 1 1 10 7 34 12 14 37 1 1 15 14 43 16 17 44 1 1 20 17 51 21 18 52 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 -2.025 4.8862 3.4444 -2.3034 -1.0149 -3.3991 -0.8255 -3.219 -4.3291 0.3507 -4.1429 1.0218 -5.2471 0.6801 1.8275 1.7621 0.5331 0.9085 1.8608 0.8866 1.0538 3.3337 3.9568 -2.2921 -0.1091 -3.5324 -4.3396 -0.7209 -1.7092 -3.1911 -2.2514 -4.3367 -5.301 0.6572 -3.1809 -4.1076 1.8504 -6.2201 -5.2917 -5.0923 0.5141 -0.2723 2.7538 2.6373 -0.1116 -0.0743 -0.1186 1.0702 1.714 1.5849 1.0094 1.2742 3.9192 3.4943 3.4188 -0.6157 1.0797 2.1043 2.4221 1.3987 2.0373 -0.134 -0.8563 2.6928 -2.3729 2.1557 -3.0906 0.8307 -0.1325 -1.3139 -1.8176 -0.9966 -0.6484 -2.7746 -2.4072 -0.9122 -0.0676 1.9494 2.457 1.7553 1.6345 0.9541 2.2983 -0.4908 -0.3943 -0.5168 -0.5911 3.6709 -2.6393 -2.7082 2.7145 -2.8728 -2.8023 -4.1734 1.02 0.4194 0.1378 -1.959 -1.0295 -2.3708 -0.8586 -0.269 0.4028 -1.2401 -3.8219 -3.1787 -0.6995 -1.9739 1.0317 0.4335 0.9494 1.5307 0.8293 0.8266 -0.6072 0.8225 0.0581 -1.2726 0.1046 -2.3026 -0.6083 -2.9192 -2.8324 -2.1997 -1.5006 1.3669 2.5185 -0.4005 0.8785 2.2043 1.0886 2.6006 1.4184 -0.2005 1.3408 -0.6197 -1.2002 1.8599 0.3809 -0.9848 0.4916 -0.9103 -0.3491 1.148 -2.731 -0.1558 -1.6636 -0.5637 -3.9892 -2.5848 -3.334 -2.2348 -1.1151 -2.2284 1.725 0.5671 2.7948 3.4009 -0.6646 1.612 3.1081 1.9834 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0269CF8500000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.3137 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112662 9 18341057401715597444 11244481 83 17200800990701214944 11578080 2 17130455435257776017 12166972 35 17822564019088509611 12633257 1 17687452473796350296 14040221 299 17628358173190127054 14081887 123 18270967834469179161 14251751 93 15983669222761091524 144659 178 18195245748433807414 19026451 147 18266182914790564447 23557571 272 18202569458352677491 3052486 1 18410583880782754486 445580 13 18113610201083615908 469060 322 17096344229873403888 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 7.92 4 2.97 5.7 0.94 1.39 -5.41 -2.58 3.17 0.3 -2.73 0.45 -2.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 873.684 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.9 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 5 33 58 19 84 86 88 89 85 79 9 28 4 52 71 31 25 50 80 78 53 51 57 44 56 59 39 83 27 77 26 72 23 3 70 69 10 7 32 68 82 46 43 45 63 67 87 12 64 6 48 73 24 66 40 1 81 60 42 62 49 29 36 30 41 20 16 14 21 54 38 17 55 11 75 8 90 13 61 34 2 35 76 47 22 74 65 18 15 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.3 10 -0.29 12 -0.29 14 0.28 15 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.9 20 -0.29 21 -0.29 22 -0.11 23 0.91 24 0.1 25 0.1 3 -0.9 34 0.15 37 0.15 4 -0.05 43 0.15 44 0.15 5 -0.05 51 0.15 52 0.15 6 0.09 7 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 4 6 8 9 11 hydrophobe 23 2 2 0 3 3 0 0 1 1