65434762 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 9 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 16 17 18 18 19 19 20 21 21 21 17 16 21 15 8 15 30 6 31 32 7 11 22 9 10 12 13 12 23 13 24 25 26 27 28 29 15 16 17 18 19 20 33 20 34 35 36 37 38 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 6 5 7 11 22 3 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 -3.1957 -1.9812 -0.9278 -0.2043 6.1042 5.4704 3.985 1.2064 3.1824 3.3982 6.1099 1.7932 2.0089 -2.5568 -1.1696 -2.9168 -3.5296 -4.2499 -4.8626 -5.2226 -2.4416 5.7416 3.6247 4.0048 5.6717 7.1877 5.9692 1.2399 1.5644 -0.5303 5.7942 7.1139 -4.605 -5.6198 -6.2609 -1.5665 -3.133 -2.8616 -2.6422 1.944 -1.8755 0.1477 -0.2489 -0.2835 -0.1705 0.0408 -1.2065 0.9711 0.8181 -1.1008 1.0767 -0.3702 -0.7761 0.9765 -1.3447 1.3489 -0.9723 0.3744 3.2933 -1.2445 -2.1023 1.7879 0.8234 0.6514 1.8166 -1.9431 1.9712 1.0082 -1.055 -0.3469 2.3732 -1.731 0.663 3.9264 3.4638 3.6017 -0.2219 0.3159 0.7534 -0.1896 -1.2422 0.0888 0.0169 -0.1191 0.4948 -0.5295 0.9532 0.4271 -0.5975 0.0521 0.232 0.1013 -0.171 -0.073 -0.3453 -0.2964 0.3502 0.5445 0.923 -0.9113 1.9578 1.0622 0.5241 0.8172 -1.0261 -0.6232 -1.7843 -1.1414 -0.0484 -0.5194 -0.4325 0.5309 1.1824 -0.6133 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E6748A00000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.7622 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17845924169932502571 10411042 1 18123187081476611303 10616163 171 18411420626559690167 11315181 36 18186522133199938156 12107183 9 17615684038421153986 12166972 35 17676773183712611381 12236239 1 17967812734568466250 12390115 104 17985840233129719161 12507557 5 18334011704928342981 12788726 201 18410289173449460321 12916748 109 18410579465788209768 13403585 85 18342450469878244232 14341114 176 18410296887005040398 14573314 32 18272657805600867798 15183329 4 18338243665924620262 15196674 1 18408322193948818984 16087824 20 18411978033039232213 17834072 33 18334576862890229644 17844677 252 18272376365126501864 18681886 176 18341046411025538650 18927931 339 18412832408353580231 19489759 90 18413388730934891888 200 152 18409444804253682263 20300324 65 18342457036951558025 20511986 3 18115569505282090882 20645477 70 16702029617657321854 21033648 29 17131254797506849128 21033650 10 18195274151484201604 21267235 1 18336835277085744139 2297311 6 18272377472710859229 23402539 116 18411414029494568351 23557571 272 17988648462592845744 23559900 14 18341606066122391816 300161 21 18335412456929991298 335352 9 18411416225088058957 34797466 226 17775289391549677172 350125 39 18408040693292508077 351380 180 18341893008702986408 3545911 37 18410012126183091551 4073 2 18114185285074100594 4214541 1 18409729551647325852 441001 317 18342737399083495672 474 4 17530971301744331620 5104073 3 18261675981830359256 542803 24 17458345247294175926 59755656 215 18341335509216278910 59755656 520 16950281823721349419 67856867 119 18262798604904339068 9709674 26 18411707568792326839 9965369 4 18262513694042994818 9981440 41 18333734589728774747 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 403.2 13.64 2.25 0.8 11.76 0.93 -0.04 0.49 -0.93 -2.81 0.3 0.69 0.02 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 862.08 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 7 4 6 1 9 10 8 3 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.19 10 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.54 16 0.08 17 0.19 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.36 32 0.36 33 0.15 34 0.15 35 0.15 4 -0.55 5 -0.99 6 0.41 7 -0.14 8 0.12 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 14 16 17 18 19 20 rings 6 7 8 9 10 12 13 rings 21 1 0 1 0 0 0 0 1 2