70604192 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 8 8 8 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 4 10 16 34 16 5 6 17 7 18 19 8 20 21 9 22 23 24 25 26 27 28 29 11 12 13 30 14 31 15 32 15 33 16 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 4 1 5 6 17 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 1.4092 -4.3555 -4.9658 2.258 3.6193 2.3483 3.4969 3.169 4.8531 0.0718 -0.8337 -0.3866 -2.1978 -1.7508 -2.6565 -4.0789 1.8529 4.2916 4.0808 2.7598 1.338 2.8384 3.0487 3.1045 4.2259 2.8002 5.5343 4.7443 5.3124 -0.4817 0.3023 -2.887 -2.0649 -5.3171 0.1117 -1.0908 0.4358 0.5237 -0.1625 2.0543 -1.6895 2.641 -2.3495 0.0342 0.8155 -0.8258 0.7366 -0.9045 -0.1236 -0.2067 0.2163 0.1174 0.1773 2.3868 2.4791 -1.9971 -2.0535 3.7339 2.3733 2.2954 -2.0962 -3.4382 -2.0306 1.4875 -1.4561 1.3535 -1.5904 -1.1395 -0.8658 1.2573 -0.3123 0.2069 0.0369 0.1815 -0.0099 1.3182 -0.2057 -0.5911 -1.309 0.4067 -1.029 0.6868 -0.0312 0.2597 1.1797 0.8552 -0.8991 -0.7798 0.2295 -0.8299 0.9218 1.3017 1.2317 2.289 0.6129 -0.2324 -1.1468 -2.0869 0.9624 -1.5996 1.4685 1.4455 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043555A000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.1882 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 17822285834092995157 12032990 46 17967258593740804999 12186901 62 16878220853448561103 12507560 14 18130505254154339518 13533116 47 18412829101012425883 13544592 145 18259985959296297354 13675066 3 18186802517318096753 14022347 108 16805324396415682700 14178342 30 17902227055129887818 14252887 29 18114464556130999936 14866123 147 16971957290971795170 15219456 202 18336259123949122404 17804303 29 18187931638097230518 1813 80 17560252306373979374 18186145 218 18040708165172745069 18785283 64 18264483057155798856 19026448 5 17703787067778562055 19049666 15 18262503794090785668 20374829 77 17821730494484447554 20645476 183 15553887831197718237 20645477 70 18412820291844727750 20832881 197 18264772069251293162 21041028 32 18130224853004232280 21065199 12 18337109072333804249 21065201 7 17530678801607645201 2215653 11 18260824861178133207 23175994 123 18270963423664386294 23402539 116 17917423186615560917 23532345 42 17386002918420491093 23559900 14 18040719177389771012 31174 14 18411697712242945316 3286 77 18411421687289446628 45790113 50 18342741818631340380 5104073 3 18341902917672502611 6049 1 18260257530337048932 7364860 26 18341890823123659080 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 311.66 9.46 2.16 1.09 2.85 0.64 0.01 -3.22 -1.5 -3.92 -0.59 0.38 0.26 1.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 628.997 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 183.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 34 15 13 21 27 32 31 9 30 35 17 20 25 2 14 24 37 16 36 8 26 4 29 7 19 23 12 38 33 10 28 5 6 3 22 11 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.09 16 0.63 2 -0.65 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 1 9 hydrophobe 3 2 3 16 anion 6 10 11 12 13 14 15 rings 16 1 0 1 0 0 0 0 1 1