6623 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 8 8 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 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 32 17 33 4 5 6 7 8 10 9 11 18 19 20 21 22 23 12 24 13 25 14 26 15 27 16 28 17 29 16 30 17 31 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 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 4.7037 -4.6727 0.0069 1.2481 -1.2913 -0.1387 0.0268 1.4704 -1.4471 2.1871 -2.1695 2.6316 -2.6042 3.3485 -3.3265 3.5707 -3.5439 0.671 -0.1297 -1.0828 0.9347 -0.8219 0.0417 0.7523 -0.722 2.0643 -2.0556 2.7926 -2.761 4.0769 -4.0551 4.6927 -4.6587 1.7341 1.7597 -1.3899 -0.5641 -0.516 -2.3587 -2.3626 0.325 0.3329 -0.6812 -0.6691 1.0973 1.1115 0.0911 0.1096 0.9805 0.9999 -3.0984 -1.8287 -2.9165 -2.9802 -3.0575 -1.836 0.4367 0.4336 -1.3571 -1.3369 1.7871 1.8023 -0.0041 0.0196 2.2917 2.317 -0.1083 0.1081 -0.0004 -0.0287 0.0295 1.2335 -1.2317 -1.08 1.0796 0.9962 -0.9968 -1.1066 1.1063 0.9697 -0.9702 -0.0817 0.0814 1.2558 2.193 1.1866 -1.2087 -1.2284 -2.1932 -1.8878 1.8792 1.8352 -1.8389 -1.9307 1.9304 1.7705 -1.7715 -0.9051 0.9052 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000019DF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 64.1206 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 228 18265052440146906875 10498660 4 17846494807956907777 10618630 7 8862950471944920352 11046707 91 8574440819802817220 11640471 11 18410569587104953028 12138202 97 17632297942700988494 12251169 10 15719115772587467277 12491281 212 18341893034625719138 12633257 1 15647059291015153984 12788726 201 18049710021441717058 12892183 10 15719384001885322888 13571099 52 18261397711031002503 13764800 53 18340221781019704851 14251764 38 17758668950351880149 14739800 52 17985806350554812304 15061688 2 18410575084673810317 15309172 13 17822005415182549066 15342168 16 18187090559068058613 15375462 189 9295287269996453078 15534591 1 18337673126062282338 15653759 3 15068339003624658237 15775835 57 18410853261110395364 15906896 17 18264490774389428130 16945 1 17917141818369727011 17357779 13 13899614313340361589 1741750 31 18337674225716062138 17804303 29 12829490320433961629 1813 80 17692251833473259110 18186145 218 18334012757179395950 19765921 60 18411697656461014379 19868273 293 17988923409424780430 20291156 8 9223230745321134917 20361792 2 9943803365827786299 204376 136 18186802491163379179 20645476 183 18339358668581405150 20671657 53 12751245791825749096 20871999 31 16988551447065141829 21499 59 18412825772344063143 21524375 3 18410855460138945163 21713013 43 13758065299356720749 21731228 192 17894352193594983955 23184049 59 17894627041684797236 23402539 116 17774993601125170188 23557571 272 16557885966252971863 23559900 14 17561366193283564332 298252 57 18202560691760254914 3472631 163 18202563986327517557 4028521 119 17846780714954732865 4340502 62 18114473262852369283 474 4 18336547123060049707 633830 44 18410010996606913815 7364860 26 17700693965181141591 83771 10 9223230749695054610 94968 8 10663806477749826557 9981440 41 18128808828214612290 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 338.11 7.28 2.04 1.32 0.26 0.87 0 -5.89 0 -0.06 0 0 0.27 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 731.212 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 187.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 2 -0.53 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.29 30 0.15 31 0.15 32 0.45 33 0.45 4 -0.14 5 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 donor 1 2 donor 3 3 6 7 hydrophobe 6 4 8 10 12 14 16 rings 6 5 9 11 13 15 17 rings 17 0 0 0 0 0 0 0 1 3