979735 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 35 35 17 16 8 7 7 7 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 2 3 4 4 5 6 6 6 7 7 8 8 8 9 10 11 12 12 13 14 15 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 14 15 26 13 21 17 9 11 12 10 11 9 17 28 10 13 14 15 27 18 16 16 29 19 20 30 22 23 21 31 32 24 33 25 34 26 35 26 36 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 -5.9778 -3.152 6.7787 -0.3958 1.4965 -1.9756 -2.8947 0.3824 -0.9379 -1.5282 -3.1534 -1.9367 -0.812 -4.3793 -3.0908 -4.3487 1.5108 -0.3939 2.8239 0.2735 0.3422 3.9645 2.8582 5.1964 4.0901 5.2593 -0.9687 0.5259 -5.2716 -0.5633 0.6807 0.7903 3.9324 1.9842 6.0992 4.1256 -0.0943 4.8142 2.3638 -3.3703 -1.4177 0.8742 -1.1622 0.3459 -0.0215 -1.2621 0.1315 2.2652 -2.5464 0.8653 2.9534 2.2147 -0.3409 -3.2358 0.3328 -4.4499 -4.6462 -0.4393 1.7083 0.1933 2.3409 1.5834 2.7513 1.2873 2.7871 -2.8969 -5.1448 -5.4781 -1.5227 2.3429 -0.4097 3.4255 0.0637 0.002 -0.3481 -1.5632 0.9541 -0.0617 -0.0427 -0.1429 -0.1006 -0.0879 -0.0275 -0.0544 -0.1178 0.0167 -0.012 0.0243 0.3676 1.0024 0.1889 0.6698 -0.6919 0.1229 0.0956 -0.0441 -0.0716 -0.1415 -0.0798 -0.4902 0.0582 2.0175 1.3925 -1.2168 0.1907 0.1898 -0.0984 -0.1361 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000EF31700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.3617 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.786 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18050568440250433845 10411042 1 17473264756864131450 1100329 8 18120657096134869725 11297010 23 17835789812156195733 12107183 9 17758670053862439672 12173636 292 18411130355241530956 12390115 104 18342190937509952416 12788726 201 18121204644114431042 13540713 4 17972045735015608557 138480 1 17545881529673240978 13911987 19 18263909060451255045 140371 6 17188669374969725523 14251757 5 18268715081373532792 14466204 15 18195237828771745264 14508225 48 17621870315909499743 1454969 45 18412541046847483135 14790565 3 18337674122726836064 15042514 8 18120660394443088187 15131766 46 15504361490171925796 15230672 131 18409173187234978678 15463212 79 18336536214043760034 15664445 248 17479180760570736718 15927050 60 18412263956321115254 16087824 20 18266739276786730935 18785283 64 17978229353143036827 20101258 96 17761500591929046602 20286276 3 17979077085857129259 20771845 165 18271259261206849300 21033648 144 18041271076466647709 21033648 29 18342448262065088088 21133410 127 17825674352700357004 21133410 171 16973866503342360534 23366157 5 17901672570630892243 23559900 14 17693368941686736303 249057 3 18410013252472000926 25019877 29 18271531974023177399 283562 15 18411981369363709817 3298306 158 18270123401007622574 3411729 13 18265896844071876315 350125 39 18410575093528054281 3610482 184 17897458405155830924 4073 2 18190461757220781152 5265222 85 18411147935481728934 59755656 520 18337385041120243670 6138700 20 18052543162828471470 6700243 42 17333697084956356484 7808743 9 18338232769175768024 9981440 41 18336266760659373185 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 531.86 11.89 6.17 0.85 10.02 3.24 0.1 -13.42 0.46 -2.18 0.47 0.03 0.67 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1130.23 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 5 6 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.11 10 0.23 11 0.14 12 -0.18 13 0.04 14 0.16 15 0.11 16 -0.15 17 0.54 18 -0.15 19 0.09 2 -0.11 20 -0.15 21 -0.11 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 0.15 28 0.37 29 0.15 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.08 5 -0.57 6 0.33 7 -0.57 8 -0.49 9 -0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 hydrophobe 1 5 acceptor 1 8 donor 3 6 7 11 cation 5 4 13 18 20 21 rings 5 6 7 9 10 11 rings 6 19 22 23 24 25 26 rings 6 6 11 12 14 15 16 rings 26 0 0 0 0 0 0 0 1 3