8273164 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 46 16 8 8 7 7 6 6 6 6 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 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 15 16 16 17 17 19 19 20 21 21 22 22 23 23 24 25 25 25 18 19 7 10 11 25 18 20 26 7 8 9 27 28 29 30 31 32 33 34 35 11 13 14 14 15 16 15 36 37 38 17 39 18 26 20 21 22 23 40 24 41 24 42 43 44 45 46 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 16 12 39 17 18 26 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 -3.9045 4.837 3.4771 -3.6051 -0.5224 6.8627 5.4875 7.7605 7.5328 3.4671 2.793 0.6866 2.7635 1.3985 1.3691 -0.7674 -1.5496 -2.9773 -5.3315 -4.9696 -6.6743 -5.9899 -7.6643 -7.3288 3.8298 -0.9805 6.7284 4.8882 5.5922 7.323 7.9153 8.7418 7.6944 6.9156 8.5049 3.2819 0.874 0.8282 -1.2215 -6.9437 -5.7391 -8.7099 -8.1124 2.9295 4.4322 4.4204 1.7122 -0.5822 -1.7489 -0.8475 2.4492 0.5764 0.6813 -0.4241 1.9474 -0.5711 -1.1568 -0.5359 0.0322 -1.1391 0.0497 -0.5173 0.4305 0.2879 0.749 -0.6007 1.1583 -1.5731 0.1758 -1.1728 -0.9246 1.5442 0.2072 1.4338 1.0002 -1.4276 -0.1291 -0.4884 2.354 2.6589 1.8848 0.4841 -1.5994 0.522 -1.3605 2.2094 -2.6294 0.4712 -1.9228 -0.5737 -0.0707 -1.524 0.0599 -0.6202 1.5049 -0.0429 1.3469 0.014 -0.6511 -0.7172 0.0715 -0.5795 0.4865 -0.5207 -1.6165 0.5161 -1.587 -0.49 0.089 0.0306 -0.0357 -0.0823 -0.0673 -0.1633 -0.1476 -0.1951 2.6142 0.7829 1.0387 -0.121 -1.6951 -0.7096 -1.7607 -0.235 -0.9327 0.6302 0.5718 -2.4572 1.3509 -2.4037 -1.0086 -0.0307 -0.201 -0.1733 -0.2574 3.1283 2.2897 3.3124 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007E3D0C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.1873 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 17912373034771460374 10165383 225 16415761942743900980 10674148 151 9727634986883864364 11315181 36 18131355211761770129 11524674 6 13767930139124257305 12236239 1 18261111850687071391 12516196 113 18060701684902452113 12596602 18 18335137570981485824 12730499 353 16343703218681402318 13073987 5 16805878485988482389 13533116 47 17749383720409074954 13540713 4 14547305844618614934 13914758 101 17095520677819900316 14251764 18 17676204671444082391 15183329 4 16370445548976394927 15419008 47 17346876728326788849 1577012 14 18114460077055116491 18335252 98 18131075934706255887 18681886 176 18411983576718164214 20105231 36 13326579583128577469 20511986 3 17967522467814968523 21033648 29 15984246428338755323 21150785 3 17704072901809545909 21792961 116 16415490316301377406 221357 26 14620795986084545914 22224240 67 17385723625893639914 23536379 177 17385443190341219423 23559900 14 18410570734879605617 300161 21 18040716948449573623 3004659 81 18260552195258474199 3178227 256 15410896254222430414 335352 9 18342734106310123181 3411729 13 18057030513987620897 34797466 226 17632585963656212276 4073 2 16950856915056458979 4325135 7 18413109467618509949 4340502 62 16805323297436824842 5104073 3 16806155541428404388 5486654 2 18342738520091175650 5758199 1 17894914044643302234 67856867 119 18187370982057460733 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.22 22.6 1.76 1.33 0.37 0.57 0.56 1.63 -2.06 -0.17 0.57 2.01 -0.24 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1098.866 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 62 56 49 42 54 29 65 38 70 48 86 63 87 58 47 50 85 66 27 16 59 20 72 43 61 25 83 52 5 13 68 76 12 14 41 57 80 31 78 18 39 11 81 64 7 32 34 53 60 24 45 84 67 79 8 30 40 74 55 9 46 15 4 75 73 44 69 19 71 21 10 6 26 88 36 2 37 51 22 33 77 3 23 35 28 17 82 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.08 10 0.08 11 0.08 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.18 17 0.11 18 0.33 19 0.04 2 -0.36 20 0.23 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.49 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.56 7 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 8 9 hydrophobe 5 1 4 18 19 20 rings 6 10 11 12 13 14 15 rings 6 19 20 21 22 23 24 rings 26 0 0 0 1 1 0 0 1 1