68407280 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 17 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 13 8 7 8 20 15 29 30 6 7 10 8 9 12 11 21 13 22 15 16 14 23 14 24 17 18 25 19 26 19 27 28 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 6 5 8 9 11 21 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 5.0025 -1.1171 1.243 -2.2824 1.7256 0.2776 2.2628 -0.0184 -0.6716 2.5512 -2.1255 3.6232 3.9331 4.4637 -2.8817 -2.7426 -4.2551 -4.116 -4.8723 1.413 -0.3991 2.1395 4.0303 5.54 -2.1681 -4.8569 -4.5966 -5.9417 -2.8529 -1.291 -2.3449 2.0575 2.1294 -0.9254 -0.1049 0.0719 1.1749 1.5346 -0.8557 -1.2081 -0.6098 1.403 -0.9997 0.2933 -0.6475 -0.3334 -0.4086 -0.0944 -0.1321 3.1207 -1.9024 -2.2038 2.3991 0.4426 -0.3001 -0.4346 0.1211 0.054 -0.9471 -1.108 0.2528 -0.0934 -0.1701 -2.1707 0.0813 0.1014 -0.086 -0.0635 0.2384 0.1886 0.2504 -0.1522 0.1241 -0.0447 -0.9209 1.4704 -0.8724 1.519 0.3477 -0.2925 0.3536 0.3184 -0.2822 -0.0934 2.3931 -1.7774 2.4688 0.3856 -3.0058 -2.242 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0413CFF000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.4802 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.61 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 17917708045762964647 11471102 20 18335138726027118280 11578080 2 17701509936100884521 11796584 16 16588015793463682666 12186901 62 15864063261365242679 12236239 1 18060421326728040811 12553582 1 18410289177850383234 12633257 1 16487265378125328947 12670546 56 17775283880410395457 12760667 363 18263924341771210130 13134695 92 18411979195593598628 13140716 1 17977386363143620512 13544653 18 18407760326659511188 13675066 3 17968380142655820793 13760787 5 18410013247317222966 14386348 63 17821730558665922331 14739800 52 16629950161998539408 15196674 1 18408605829326046424 15653759 3 16805600412768314217 16945 1 18336826515183687724 16988056 13 12409157839927081887 17349148 13 17632296804529243695 1813 80 18340500979874602452 18186145 218 17313099756832732080 193927 3 18261962830291334402 19784866 140 17968376737005484554 200 152 18342735208660548664 20281475 54 18342735247505281758 20645477 70 18333728018444479466 21267235 1 18337117778586012402 21279426 13 18115865200842875069 212916 134 16128665106823929427 21728266 224 16630231580961462895 22094290 60 15357693106767247383 2297311 6 15936416619730865151 23175994 123 18040157318621923253 23184049 59 18341337755167370759 23402539 116 18341889680002955911 23557571 272 14620532124399314753 23559900 14 18040719177933180842 25147074 1 18338532833050633808 26918003 58 18040154037018781594 2871803 45 18113617855189844106 312423 11 18263658294332330924 345986 75 18200307694104135346 34934 24 18339357595456454168 474 4 17912355734680797728 5104073 3 18343024414673468467 5281201 14 17458345243109952894 573450 72 17275102834148053771 7064713 232 17203325581184010478 77492 1 17917716850508841403 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 377.05 10.21 1.87 1.15 0.83 0.4 -0.21 -3.85 0.77 2.3 -0.06 -1.62 -0.3 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 829.768 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 204.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 -0.15 11 0.03 12 -0.15 13 0.18 14 -0.15 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.55 30 0.4 4 -0.9 5 0.03 6 -0.01 7 0.12 8 0.62 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 5 3 5 6 7 8 rings 6 11 15 16 17 18 19 rings 6 5 7 10 12 13 14 rings 19 0 0 0 1 0 1 0 1 10