67678 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 16 16 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 2 11 12 13 25 14 26 13 14 9 21 22 10 23 24 11 13 15 12 14 16 17 18 19 20 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 7 11 13 15 1 1 10 8 12 14 16 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 -0.4126 0.4167 -3.2409 3.2471 -4.0463 4.0421 -3.7666 3.7656 -2.7275 2.7276 -1.715 1.7095 -3.4158 3.4162 -2.2525 2.2636 -1.2455 -2.2087 1.2428 2.199 -4.3813 -3.3379 3.3357 4.2079 -3.6831 3.6893 -0.2308 -0.2255 -1.5942 -1.5935 -0.8876 -0.8862 1.6853 1.6866 0.6575 0.6574 1.0301 1.0285 -0.6642 -0.6634 0.606 0.6043 1.9981 1.1165 1.9974 1.1168 1.4827 2.5884 2.5849 1.8067 -2.4417 -2.4404 0.9457 -0.9335 -1.0036 1.0015 0.9959 -1.0019 -0.4069 0.4017 -0.3169 0.3168 0.7677 -0.7631 -0.0311 0.0279 -1.3016 1.3063 0.5588 1.7427 -0.5517 -1.7401 -1.1946 -0.6069 0.6209 -0.5093 -0.7833 0.7792 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001085E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 7.9801 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.938 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18335133155539061595 12932764 1 18410582785539577056 13167823 11 18410856559639997442 13296908 3 18411416215358803476 14144814 61 18040151816383558784 14289901 80 18339356469584478001 14325111 11 18410573993757450344 177051 138 18342740723504045294 17834072 33 18341900714491383812 18186145 218 18333448720588673032 19026448 4 18410855464423408421 20281475 54 17095523972201876874 20645477 56 18264776463440875013 20645477 70 18271804601330321334 22485316 2 18410570686616814660 23402655 69 18336266756274883916 23559900 14 17988360365309262646 57812782 119 18410854360616709408 58051976 100 18335702711262752463 581208 293 17967531294357695224 633830 44 16153713067925178113 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 262.37 8.78 1.61 1.11 0.01 0.12 0 -0.96 0.01 0 0 0 -0.19 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 477.476 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 168.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 98 63 36 21 16 100 88 62 73 133 35 119 106 87 15 116 107 26 38 82 6 122 20 34 127 47 3 129 76 79 83 105 125 57 117 74 32 72 11 31 42 110 58 114 78 121 56 12 44 39 23 102 84 96 30 43 69 59 95 67 28 80 99 94 53 68 48 101 103 49 123 111 27 5 112 109 113 50 17 104 64 118 71 132 46 19 126 120 77 41 52 13 134 4 65 29 85 51 18 108 8 55 131 24 91 60 90 66 89 22 7 124 2 40 25 130 10 37 45 81 128 9 54 75 14 61 33 115 93 97 70 92 86 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.23 10 0.33 11 0.23 12 0.23 13 0.66 14 0.66 2 -0.23 21 0.36 22 0.36 23 0.36 24 0.36 25 0.5 26 0.5 3 -0.65 4 -0.65 5 -0.57 6 -0.57 7 -0.99 8 -0.99 9 0.33 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 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 3 5 13 anion 3 4 6 14 anion 4 1 2 11 12 hydrophobe 14 2 2 0 0 0 0 0 1 1