45667927 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 8 8 8 7 7 7 7 7 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 2 2 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 13 13 14 15 15 15 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 24 25 26 27 27 27 13 21 16 21 12 10 12 31 6 7 9 19 8 19 12 15 28 11 29 30 14 17 14 16 32 33 34 35 18 18 36 37 20 22 23 38 39 25 40 26 41 25 26 27 42 43 44 45 46 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 9 5 12 15 28 3 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 1.1484 1.0678 -3.8283 -3.0597 -1.4712 -0.5548 -1.0051 0.3079 -2.9508 -3.3315 -2.1765 -3.3321 -0.0144 -1.0581 -3.3456 -0.0604 -2.2236 -1.1528 0.5445 1.8623 1.8293 2.0302 2.9769 4.4272 3.3126 4.2594 5.7983 -3.4588 -3.5676 -4.2318 -2.644 -1.006 -4.421 -3.098 -2.8168 -3.0945 -1.1849 2.7783 2.0429 1.182 2.8744 3.4303 5.1203 6.1756 6.4907 5.8 -3.1868 -4.2416 0.5818 0.2286 2.6191 1.784 3.5917 3.3985 2.4717 -1.1842 -2.0082 1.0042 -2.9282 -2.159 3.3201 -3.5305 -2.6238 -3.3972 2.3121 1.793 -4.0192 0.4822 2.5983 0.7824 -0.0232 2.093 0.2416 2.8431 -1.4218 -1.4057 0.6687 -1.6894 3.2485 4.374 2.9935 -2.5026 -3.8731 -3.5408 -4.9887 -0.1717 3.6245 -1.0471 2.7298 -0.2229 1.0345 -0.5071 -1.4363 0.7289 1.347 -0.8168 -0.1986 0.3109 -0.9941 -1.0221 0.1063 -0.8903 -0.4273 0.3048 -0.7782 -1.2506 1.3176 0.4581 0.8359 1.2905 -0.2333 -0.0157 -0.4752 0.4308 -0.2493 0.4107 0.6441 -0.036 0.6382 -0.7927 -1.934 -0.3053 -1.6326 -2.2271 1.5116 1.1516 2.2201 1.4754 2.264 -0.207 -0.9397 0.6178 -0.5937 0.9891 -0.2222 -0.2782 0.9408 1.4377 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02B8D65700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.7476 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11014199 57 17330274382415973730 11513181 2 17988357079396038318 12038231 1 18266175041629713942 12553582 1 17547008993053206742 12788726 201 18199192977896706109 13122387 1 18411136960906487222 13140716 1 18196378232935977537 138480 1 17546446674233144034 14081887 123 17767950297046851800 14251757 5 18048612704979059796 14279260 333 17895462731622277250 14363568 33 17619080433960319185 14647877 51 18125159330195028054 14725015 67 18266731579482045899 14866123 147 18410285896716837418 16120349 306 18339631270382451736 16719943 64 18409722989522983450 20764821 26 17616241490779629526 21344244 246 18266442249616650525 22113638 7 18050835912625892527 238918 7 18273497884098306374 3027735 51 18341321254361832117 338550 245 18336549314168740414 5265222 85 18337967756761808364 532947 4 18122342381140752997 57091435 65 18120938300264851282 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.13 7.79 6.61 1.17 9.26 2.56 -0.02 -2.62 -1.67 -3.13 0.03 -0.64 0.24 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1118.002 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.1 Conformer RMSD 7 2010.05.05 1 Diverse Conformer ID List 6 2012.02.08 1 99 6 110 51 54 76 33 123 69 9 67 97 126 83 16 66 113 20 116 28 60 46 104 98 49 15 106 30 38 90 72 108 61 65 13 118 5 100 86 32 105 122 84 87 2 64 26 112 3 68 50 35 94 89 82 36 119 48 41 78 10 125 12 27 58 62 4 37 88 14 29 102 52 21 81 124 11 23 42 53 34 79 47 22 114 43 101 71 25 93 73 19 80 18 96 40 8 24 85 55 117 77 74 7 44 109 70 107 115 103 57 92 95 17 45 59 111 120 63 56 121 39 31 75 91 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.36 10 0.44 11 -0.14 12 0.57 13 0.08 14 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.46 2 -0.36 20 0.05 21 0.56 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.14 3 -0.57 31 0.37 32 0.15 36 0.15 37 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 5 0.58 6 -0.71 7 -0.42 8 -0.23 9 0.32 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 6 8 19 cation 5 1 2 13 16 21 rings 5 5 6 7 8 19 rings 6 11 13 14 16 17 18 rings 6 20 22 23 24 25 26 rings 27 1 0 1 0 0 0 0 1 2