6254 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 16 16 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 7 -1 8 -1 11 1 12 1 1 1 2 3 3 4 4 5 6 7 8 9 10 11 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 24 2 15 16 25 33 26 34 25 26 11 12 11 12 17 18 17 19 25 18 20 26 19 21 20 22 23 24 27 28 23 29 24 30 31 32 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 2 1 1 2 1 2 1 1 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.5647 0.5659 -1.624 1.623 -2.5337 2.5341 -5.778 5.7771 -4.5115 4.5107 -4.7198 4.7191 -2.5264 2.5265 -1.7948 1.7964 -3.7214 3.7211 -1.5631 1.5635 -2.9899 2.9902 -3.9531 3.953 -2.2488 2.2487 -0.6384 0.639 -3.1882 3.1884 -4.8706 4.8703 -1.4383 1.4371 3.2601 3.2607 -2.3362 -2.336 -2.1963 -2.1959 -0.4888 -0.4898 -2.0706 -2.0711 -0.8691 -0.8697 -0.2762 -0.2761 2.0262 2.0254 0.0957 0.0955 0.689 0.6894 2.398 2.3979 1.4328 1.4323 -1.6638 -1.6636 0.3921 0.3931 3.4353 3.4352 1.7633 1.7625 -3.2679 -3.2675 -0.8596 0.8604 0.1379 -0.1366 -1.9404 1.9411 0.9666 -0.9682 0.1224 -0.1229 0.4128 -0.4136 -0.5131 0.5135 -0.484 0.4839 0.1029 -0.1033 -0.8067 0.8074 0.132 -0.1325 0.4255 -0.4263 -0.8653 0.8661 -1.2972 1.2984 0.3905 -0.3913 0.9057 -0.9072 -0.1068 0.1085 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000186E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.6668 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.342 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17894916238791231787 10616163 171 18411135801233655820 10759866 29 17971192526323163130 12553582 1 18338503196974132809 12596599 1 17845673532799904100 12633257 1 17704077321626435469 12788726 201 17699846220194252688 13140716 1 18194392308508999025 13402501 40 18410858758663058127 13533116 47 18055629766886853461 14251757 5 18339369574046578334 14279260 333 18262518066842707986 14341114 176 18411426141492480841 15196674 1 18410856563935218085 15537594 2 18339650047816030037 17909252 39 18200602406629000258 1813 80 17603863455289233309 19319366 153 18040716987273669258 19591789 44 18410856563934958245 20291156 8 18410569587105472712 21634736 98 18408885123044991568 21857420 4 15545389847444599126 221357 26 18411139151513926894 23559900 14 18337382842545809313 23566358 27 18265899248826658005 350125 39 18410295779003808733 44880168 125 17489024847256343078 463206 1 18337674242537189824 6287921 2 18122057869205757336 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.85 10.56 3.83 1.14 0.01 1.15 0 -4.57 0 0 0 0 -0.34 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1027.64 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 49 82 32 70 46 95 54 76 22 85 7 19 75 68 33 41 66 77 87 55 86 30 57 23 47 2 60 84 48 43 24 58 8 12 34 96 38 65 79 18 13 80 20 50 10 83 89 91 17 92 56 71 78 9 72 52 37 16 93 6 64 94 59 5 39 73 69 40 51 88 35 11 67 90 44 28 14 42 4 62 3 74 31 29 36 53 27 21 15 63 81 45 25 26 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.1 10 -0.52 11 0.91 12 0.91 13 0.09 14 0.09 15 0.1 16 0.1 17 0.13 18 0.13 19 -0.15 2 -0.1 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.63 26 0.63 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.5 34 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.52 8 -0.52 9 -0.52 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 1 8 anion 1 9 acceptor 3 3 5 25 anion 3 4 6 26 anion 6 13 15 17 19 21 23 rings 6 14 16 18 20 22 24 rings 26 0 0 0 0 0 0 0 1 1