53347979 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 8 8 7 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 22 23 23 24 24 25 25 26 12 21 10 12 27 8 11 9 21 32 22 25 8 9 13 12 14 11 15 16 17 28 18 29 19 30 20 31 18 33 34 20 35 36 22 23 24 37 26 38 26 40 39 2 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 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 39 40 -2.2663 3.7333 -3.2072 -1.4283 1.4284 2.0246 -0.5329 -1.4408 0.8502 -3.2004 -2.3001 -2.3489 -1.0877 1.6786 -4.073 -2.2819 -0.2593 1.1238 -4.0453 -3.1502 2.789 3.0949 4.409 4.6392 2.2876 3.5638 -3.8488 -2.1639 2.7556 -4.7712 -1.5909 0.7808 -0.6913 1.7674 -4.7198 -3.1286 5.2498 5.6548 3.7196 1.4147 1.9282 1.2158 -0.034 0.085 0.7735 -1.8057 2.2068 1.0571 2.0383 -1.0679 -1.0003 1.0392 3.4789 3.1418 -2.1488 -2.0411 4.5826 4.4141 -3.1798 -3.1267 0.4444 -0.9962 -1.4356 -2.7932 -3.1189 -3.6577 -0.0946 3.6262 3.1018 -2.1983 -2.0124 0.0011 5.5729 5.2743 -4.0249 -3.9304 -0.7638 -3.1772 -4.7196 -3.7503 2.1055 -0.2257 1.3535 -0.8098 -0.0887 0.2708 -0.1649 0.0507 -0.229 0.4138 -0.6494 1.27 -0.3046 -0.4327 0.5546 -1.5833 -0.5082 -0.5724 -0.3826 -1.4504 -0.0946 0.1071 0.1194 0.3119 0.4553 0.4837 2.1387 -0.2639 -0.5019 1.3857 -2.4223 0.0476 -0.6188 -0.7329 -0.281 -2.1807 -0.0147 0.3279 0.635 0.5841 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E068B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.3215 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 16751278211843291237 107951 10 16669390416548149736 11014199 57 18410855439002167070 11552529 35 18130221558652975026 11578080 2 17916280849415911033 12107183 9 18340781386069062195 12553582 1 18409169921977872486 13004483 165 18337665304989906105 13140716 1 18340768122598089512 13785724 45 18340787965574590935 138480 1 14735912233044669358 13911987 19 17753910603418524388 14117953 113 18198063582308315855 14251757 5 17764887792434251390 14790565 3 10915178471813211655 14844126 61 17902221226991006538 15230672 131 16968588387630120374 16719943 64 16896796866441009030 16728300 4 17030503042334099051 17138139 8 16259251156423444423 19930381 70 18192149514941085475 20028762 73 17839179963487456806 20775438 99 17690226739175903573 20775530 9 18411411813186546098 21133410 171 17323177807442110339 21133410 52 17837186532149221470 21421861 104 18054252057126148867 2255824 54 17977384159297753396 23728640 28 17760640369887543336 238918 7 17188410469640103495 3383291 50 17688297993853633947 4409770 3 17975127639267680116 463206 1 18261959642803400970 5265222 85 17186166362866927422 5309563 4 18409166640433603822 5364581 5 18050259524832755994 563151 97 17977676634113827917 7097593 13 18342187682151101625 9981440 41 17040065447426225233 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 503.41 8.01 6.54 1.16 2.61 4.12 0.19 -10.45 0.77 1.78 -1.1 -1.24 -0.09 -1.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1121.463 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 15 29 22 24 31 17 27 7 10 21 8 14 25 16 13 3 30 19 4 12 9 28 18 11 20 26 6 23 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.57 10 0.12 11 0.18 12 0.63 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.4 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 0.37 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.63 40 0.15 5 -0.55 6 -0.62 7 0.09 8 0.36 9 0.12 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 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 6 10 11 15 16 19 20 rings 6 3 4 8 10 11 12 rings 6 6 22 23 24 25 26 rings 6 7 9 13 14 17 18 rings 26 0 0 0 0 0 0 0 1 10