16758817 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 8 8 8 8 8 8 7 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 10 11 12 13 13 13 14 15 15 15 16 16 16 17 20 20 20 21 21 21 22 22 23 23 23 24 24 24 8 9 11 20 11 21 12 34 18 19 18 19 23 9 11 25 12 26 12 13 14 27 14 28 15 18 29 17 16 19 30 17 31 32 33 22 35 36 22 37 38 39 40 24 41 42 43 44 45 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 9 11 25 1 1 9 1 8 12 26 1 1 10 12 13 14 27 1 1 12 4 10 9 28 2 1 13 10 18 15 29 2 1 15 13 19 16 30 2 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 3.02 2.8902 2.0172 -0.2767 -1.422 -4.3799 -3.136 2.6315 1.626 -0.0266 2.1163 0.6621 -1.5387 0.6714 -2.2019 -1.3449 0.0283 -1.9735 -3.403 4.182 3.2761 4.0557 -3.9696 -3.5039 2.8742 1.1288 0.082 1.1594 -2.0325 -2.5552 -1.8644 -1.2323 0.52 0.2183 4.6554 4.8003 3.8385 3.0838 5.041 3.4998 -5.0058 -3.9237 -2.4718 -3.5421 -4.1409 -2.0487 1.2637 0.761 -3.2353 -1.2407 1.2571 0.0088 -1.0336 -1.9207 -0.9633 0.354 -2.3014 -0.8703 0.3736 0.3531 1.6312 1.5324 -0.7358 0.5944 1.5349 1.0366 2.0425 0.2047 1.4018 -1.2367 -1.5851 -1.0201 -2.7933 -1.7741 0.0989 2.4593 1.9422 2.4741 -4.0239 2.2936 0.6317 0.1055 1.4391 2.2292 2.988 0.3577 -0.6972 1.2696 2.3195 1.5374 0.5133 -1.0161 1.1661 -0.1467 1.5106 -0.9965 0.542 -0.3761 0.3887 -1.1716 -0.2105 -0.6612 -0.9073 -0.7871 -1.5647 -1.61 -1.0182 0.5448 -0.6765 -0.4788 1.7742 0.9462 1.712 2.5234 -1.4157 1.2902 -2.2672 -1.507 -1.292 -2.5709 -1.1108 -2.6565 -0.7871 0.1343 -1.1098 -0.5294 1.9003 2.7737 1.3841 0.9321 1.3923 2.3316 2.8646 1.927 3.4027 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FFB82100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.7325 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.105 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 13839983296661129896 10165383 225 18267883816070084776 10382601 240 18334867108221924210 10863032 1 18060699519716844983 11132069 177 18187642535258504821 11582403 64 16594998782841698413 11640471 11 17489309638084435755 12382932 28 18114461253110991772 12390115 104 18051696843849072340 12633257 1 18266464213166896003 12892183 10 18338537278162177833 13140716 1 18337096904512548206 13224815 77 18409444799642138996 14178342 30 18264213688889970930 14223421 5 17968654887413458557 14251764 38 17624991430543166273 14787075 74 17413009243534074365 15219456 202 18186520981784647791 15238133 3 17631182883159556968 15309172 13 18410012173385553548 15375358 24 17967805042440515853 16945 1 18188762972119876014 1813 80 17200242435085264582 19049666 15 17680986288900235815 19784866 170 18113898282036519436 20510252 161 17548685735680374434 20739085 24 18265070062572101100 21756936 100 17703235134384775424 21864079 5 17489596640520831737 22182313 1 18115858629943741828 23493267 7 17675926512656728564 23558518 356 17827060819334355517 23559900 14 17313950697328894862 2748010 2 18188478069848856198 350125 39 18265044744077384612 427121 178 18270135598477015234 458136 41 18410581695245560070 474 4 18202278091575569691 49207404 50 18187082832237088117 495365 180 18267285569975088013 633830 44 17775016664751396629 81228 2 17761761167679609222 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 453.71 7.4 2.49 1.87 0.31 1.41 0.6 -4.46 2.29 -1.41 0.25 1.43 -0.86 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 994.073 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.3 10 0.14 11 0.79 12 0.38 13 0.06 14 -0.28 15 0.06 16 0.14 17 -0.29 18 0.57 19 0.57 2 -0.56 20 0.28 21 0.28 23 0.3 25 0.1 26 0.1 3 -0.56 33 0.15 34 0.4 4 -0.68 5 -0.57 6 -0.57 7 -0.42 8 -0.05 9 -0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 7 13 15 18 19 rings 6 10 13 14 15 16 17 rings 6 2 3 11 20 21 22 rings 7 1 8 9 10 11 12 14 rings 24 6 6 0 0 0 0 0 1 4