54456837 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 8 8 8 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 2 2 3 4 4 4 5 5 6 6 7 7 7 8 9 10 11 12 12 13 14 14 15 15 16 16 17 17 18 9 29 10 30 8 5 6 8 9 19 11 20 12 14 15 13 10 11 21 13 22 23 16 24 17 25 18 26 18 27 28 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 12 7 22 13 8 23 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 5.2327 5.3861 0.4954 1.785 2.9198 1.8619 -3.2462 0.4966 4.1314 4.2085 3.0736 -1.9607 -0.7567 -3.3499 -4.3751 -4.5827 -5.608 -5.7118 2.8637 1.0136 3.122 -2.0077 -0.6763 -2.5038 -4.3136 -4.6652 -6.4872 -6.6719 4.9921 5.2493 -1.0511 1.6591 -2.2857 -0.3675 -1.0504 0.9924 -0.2679 -1.087 -0.3734 0.9866 1.6696 -0.9182 -0.3093 1.1191 -1.0312 1.7429 -0.4075 0.9795 -2.1097 1.5541 2.7273 -1.9775 0.7291 1.7523 -2.1133 2.8224 -1.0017 1.465 -1.98 2.5887 -0.787 -0.1871 0.62 0.2169 -0.2208 0.5172 0.0442 0.3631 -0.3583 -0.058 0.3798 0.2443 0.1553 0.1494 -0.2528 -0.0423 -0.4445 -0.3393 -0.4604 0.8965 0.6251 0.4875 -0.1381 0.3999 -0.3401 0.0444 -0.6758 -0.4874 -0.9459 0.0641 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033EF20500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.3779 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18334851684963137885 10595046 47 18341891896575436743 11471102 20 18342178882179616058 12107183 9 17619347611338937915 12236239 1 18060701688986247421 12596602 18 13118286966580807765 12730499 353 18408612456466138483 12916748 109 18408044034776538339 13081056 2 18411135844478760289 14251764 18 18259979384502863218 14252887 29 8070034393125225312 14528608 73 18410570695570538415 15183329 4 18343306929258889764 15196674 1 18411136935252864377 15475509 35 12534801366670056060 15788980 27 12895076219143069931 17834072 33 18273212010710684919 17834072 8 18342745096213269494 17844677 252 18341338846463584369 200 152 17561365075916944785 20645477 70 18060145310565307270 21267235 1 18412269441483929539 212847 35 18334293171800149416 21503847 285 17458069282897942228 21652331 79 18335417950683929269 221357 26 18273493464207719489 22224240 67 8213848246833631758 22289505 5 18343018857260125676 23402539 116 18343015605579297742 23402655 69 18272369788982653116 23559900 14 18343297084866787019 245318 6 17026297800878919292 2916195 48 18340481278854587576 29717793 49 17346605140543653676 3004659 81 18410577258750097454 335352 9 18409450281007138278 34797466 226 17775292693947017981 351380 180 18412824702749649725 351380 3 11527953352312855869 3545911 37 18334859399061511307 4073 2 18114749325205474994 4214541 1 18413388726882563029 441001 317 18409449181147071313 474 4 17967816076264090461 495365 180 17560792290989478400 4990 188 18202286887626517310 5104073 3 18187083915075217235 5281201 14 18273219672626385917 542803 24 17240202123369166167 59755656 520 17821723961617865498 633830 44 18335696169790573630 7495541 125 16629956745856446299 77779 3 18412825776828966895 90127 26 18334303066850918208 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 352.82 14.01 1.84 0.72 4.31 0.14 0 3.97 2.97 -0.47 -0.14 -0.11 -0.05 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 761.567 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 193.5 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 14 5 4 11 7 17 19 8 6 13 10 3 20 9 16 15 2 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.53 10 0.08 11 -0.15 12 -0.18 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 -0.53 20 0.15 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 0.45 3 -0.57 30 0.45 4 0.09 5 -0.15 6 -0.15 7 0.03 8 0.47 9 0.08 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 1 donor 1 2 donor 1 3 acceptor 6 4 5 6 9 10 11 rings 6 7 14 15 16 17 18 rings 18 0 0 0 1 0 1 0 1 14