3509736 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 16 8 8 8 8 8 8 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 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 12 13 13 13 15 16 18 18 19 19 20 21 21 21 22 22 22 23 23 23 11 12 16 19 14 22 17 23 14 15 17 11 15 27 10 12 13 11 14 17 24 25 26 16 18 20 28 20 21 29 30 31 32 33 34 35 36 37 38 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 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 1.4427 -3.584 -0.7504 4.0804 0.9871 -0.9912 5.2124 -0.9305 2.5349 1.1281 0.4163 2.8446 3.548 0.4869 -1.5663 -3.039 4.1248 -3.9342 -4.9245 -5.1915 -5.7807 -1.444 5.3302 3.1519 3.9225 4.3965 -1.5257 -3.7452 -6.1691 -5.605 -5.571 -6.8403 -2.4025 -0.8652 -1.6333 5.883 5.1204 5.917 1.2696 0.1335 -2.5998 2.3004 -3.5726 2.4859 0.307 0.144 -1.0556 -1.2792 -0.1 0.2862 -2.141 -2.5699 1.4026 1.3534 0.9178 2.3535 0.3546 1.7038 -0.8401 -3.8528 2.9985 -3.0871 -2.3063 -1.9084 -0.6805 3.4173 2.1644 -1.4386 -1.4634 -0.5673 -3.713 -4.6071 -4.1731 2.7278 4.071 2.7722 -0.0008 -0.0417 0.4934 0.0737 -0.6425 -0.0165 0.046 -0.0724 -0.0374 -0.0692 -0.0535 0.0011 -0.0451 -0.1126 -0.0535 -0.0362 0.0404 -0.0166 -0.0243 -0.0085 -0.0244 0.4861 0.1145 0.3334 -1.0604 0.6055 -0.0983 -0.0088 0.0073 -0.9236 0.8503 -0.0002 0.9929 1.0271 -0.5427 1.0188 0.137 -0.7805 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00358DE800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.6557 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18266177417732786352 10090160 65 18335697226405152485 10411042 1 17474389071806761502 10493431 412 18338514248231297964 10616163 171 18268148665729565631 10835480 77 18335976455700108157 1100329 8 18194683889390912445 11578080 2 16771809199263939162 12107183 9 17262727573506860649 12403259 226 17900819349718124854 12788726 201 17829883592659001066 13140716 1 18335697243907099922 13402501 40 18408327709441519707 13631057 29 18129936897427910327 138480 1 17689716355200655291 14528608 73 18412263921728592757 14765038 42 18129401396520567059 14787075 74 18273209828967720013 14790565 3 18411985753924321913 15196674 1 18410855417653294485 19427546 62 18409450258740984733 19591789 44 18338515235946941535 20028762 73 18271235011411084983 20645477 70 18265050236786349559 21197605 99 18339647840730834483 21236236 1 18268710691558337903 21673915 165 18410855452213655447 21709351 56 18195519299041752645 221490 88 18194408792651574443 22182313 1 18195553538716786366 23558518 356 18043813310885649394 23559900 14 17978221669636207865 239999 70 18129384800071005670 335352 9 18410856547857395742 33824 294 18336828572309355867 350125 39 18337390427410048644 4340502 62 18411982468279219036 474 4 18412544275876932112 474229 33 18410291432486193259 5104073 3 18335987458994370609 5171179 24 17268902889731478833 5486654 2 18410859871318382117 59755656 215 18411426081700445142 633830 44 18271523079114323301 6442390 28 18411136943874272214 7808743 9 18265329693788483384 9709674 26 18265059024996702259 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.98 11.59 4.17 0.63 4.56 2.99 0 -7.88 0.14 -1.43 0.16 0.01 0.1 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 922.111 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 40 30 16 45 15 38 6 24 41 34 25 7 21 46 22 43 37 26 32 5 9 44 11 42 29 19 12 10 28 20 27 33 17 39 2 18 4 36 13 35 8 14 3 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.08 10 -0.09 11 0.1 12 -0.05 13 0.18 14 0.81 15 0.71 16 0.05 17 0.81 18 -0.15 19 -0.04 2 -0.28 20 -0.15 21 0.18 22 0.28 23 0.28 27 0.37 28 0.15 29 0.15 3 -0.43 4 -0.43 5 -0.57 6 -0.57 7 -0.57 8 -0.49 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 9 10 11 12 rings 5 2 16 18 19 20 rings 23 0 0 0 0 0 0 0 1 5