9641270 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 17 17 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 14 15 15 16 17 14 16 7 8 5 11 24 13 11 17 9 12 10 13 10 18 19 14 20 21 22 23 15 16 25 17 26 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 5 -1 4 13 8 23 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 -2.9545 -5.9532 4.2233 -0.6645 0.4316 -2.0126 5.2348 2.8521 4.5098 3.1054 -1.9523 6.7036 1.5331 -3.0647 -4.3199 -4.4227 -3.2495 4.9603 2.3555 7.2148 7.0365 7.031 1.5268 -0.6055 -5.2192 -3.2623 2.8574 -1.6211 1.1409 0.9031 0.1316 -1.0388 -0.2408 0.1528 -1.4122 -1.1721 0.3118 -0.0675 0.8094 1.1379 0.5394 -0.8473 -1.5845 -2.3967 -1.9525 -1.0361 0.4827 0.4786 1.9168 1.9154 1.1512 -2.6703 0.0027 0.001 -0.0025 -0.0022 -0.0012 -0.0013 0.0005 -0.0027 0.0015 -0.0005 -0.0006 0.0054 -0.0029 0.001 0.0017 0.0009 -0.0007 0.0042 0.0004 0.0047 -0.8811 0.8964 -0.0048 -0.0026 0.003 -0.0016 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00931D3600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.8393 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.378 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18335141994819185316 10912923 1 18040434357013552744 10968037 39 18335139816817059663 11315181 36 18334014999110249637 11524674 6 16487256590670078183 12107183 9 17688024215574265176 12236239 1 17967250892653297188 12516196 113 18130786776370376792 13073987 5 18409728418229614578 13167823 11 18409165493898388186 13288520 33 18411136957365686047 1420 363 18202285814380435406 14251718 22 18409167718823101944 14251732 16 18411135879149800056 14251764 18 18201726176152767555 14508225 48 18336535110754636613 15196674 1 18338516339975238530 17834072 33 18408887360585549524 17844677 252 18412269441088738952 19433438 28 18272365386741778560 200 152 18273214196648597946 20645477 70 18411983521073980662 21236236 1 18342176640433872145 21267235 1 18410300228252252298 21426921 1 18409729522226607181 22896161 15 18410856603185529004 2297311 6 18342746216809616269 23402539 116 18411976967027395893 23557571 272 18342462512998275084 23559900 14 18340477945749170617 239999 70 18273219686534927654 3004659 81 18260546736518181360 335352 9 18410571795936845181 34797466 226 17774451581059358268 3545911 37 18412545401348066256 4214541 1 18410575050398727812 4325135 7 18334297600148756796 5104073 3 18342735170369840672 542803 24 13183019631376188530 559249 180 18335697183255051859 573450 72 18262511498818795416 6327066 14 17826788136799609477 67856867 119 18261958565246605812 7062679 117 18408044013417811158 7495541 125 17917708041452075768 77779 3 18410575063584056716 9709674 26 18410864234889350534 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 342.5 15.49 2.04 0.61 9.42 0.89 0 -4.65 0.02 -2.47 0 0.01 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 695.411 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 202.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 25 23 26 14 21 24 22 13 20 12 9 19 11 27 6 28 4 5 15 3 16 10 18 2 17 8 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.18 10 -0.15 11 0.41 12 0.18 13 0.47 14 0.18 15 -0.15 16 0.18 17 0.16 18 0.15 19 0.15 2 -0.18 23 0.06 24 0.4 25 0.15 26 0.15 3 -0.08 4 -0.46 5 -0.49 6 -0.62 7 -0.14 8 -0.05 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 4 donor 1 5 acceptor 1 6 acceptor 5 3 7 8 9 10 rings 6 6 11 14 15 16 17 rings 17 0 0 0 1 1 0 0 1 2