9554614 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 16 8 8 7 7 7 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 2 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 13 14 16 16 17 17 18 14 18 13 6 29 7 13 23 15 27 28 15 9 10 11 12 15 11 19 12 20 21 22 14 16 17 24 18 25 26 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 6 -1 3 15 8 5 2 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 4.8942 2.019 -6.4428 1.2756 -4.8967 -5.076 -0.1112 -2.8848 -0.9327 -0.6767 -2.3194 -2.0635 2.2649 3.6538 -4.3307 4.0682 5.4914 6.0673 -0.506 -0.1156 -2.9368 -2.4753 1.5808 3.4451 6.064 7.1209 -4.3395 -5.9039 -6.8316 -1.216 -1.7615 0.5287 0.4385 -1.333 0.8132 0.2884 -0.0105 1.4106 -0.9834 1.2612 -1.1328 -0.5608 -0.0733 -0.1665 1.2038 1.269 0.0243 2.4077 -1.9019 2.1508 -2.1341 1.4039 2.0828 2.1823 -0.216 -2.065 -1.4534 1.3289 -0.1467 -0.1779 -0.3329 0.0167 0.6061 -0.4136 0.0325 0.0623 0.1407 -0.0609 0.1557 -0.046 -0.0849 -0.0306 0.0769 0.1036 0.1136 -0.0148 0.216 -0.152 0.2496 -0.1384 0.0918 0.1945 0.2103 -0.0374 1.0328 0.6195 -0.7245 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091CAB600000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 52.88 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10968037 39 18411139151582336373 11287383 113 18334296491488011922 11315181 36 18342462555657661440 11401426 45 18408040715225741285 12107183 9 17619068335385541354 12236239 1 17894911841092782402 12516196 113 18060135453409536969 12815109 37 18410573989451712693 13081056 2 18413389835142504372 13533116 47 17458616766900886962 1420 363 18410299115987565530 14251764 18 18272092699969379145 14341114 176 18411143541381739170 15048467 5 18409165519357053100 15196674 1 18411138026242953906 17834072 33 18131347531321112230 17834076 25 18413387639712531236 19489759 90 16950280702528870333 200 152 18059855060400399521 20645477 70 18201442420543524950 21236236 1 18271808965539924513 21267235 1 18412271618842438054 21652331 79 18411418414925416928 220451 1 15863788400231713506 221357 26 18131352986552356096 23402539 116 18411414038110980639 23536379 177 17748824107476261585 23557571 272 17676768665311960052 23559900 14 18411695525809270736 26918003 58 18114183050894118578 29717793 49 17703513212211056124 300161 21 18409161121363140010 3004659 81 18408324355203644186 34797466 226 16630531769184671024 34934 24 18410569591716860183 351380 180 18410011048615746712 3545911 37 18411700989629779924 4073 2 17968383432859557634 4214541 1 18411420575114664280 42788 4 18410011039508840868 4340502 62 16950566562593402795 4463277 17 18411982455710802241 474229 33 18413108368302301062 5104073 3 18340207388905809482 5283173 99 18114736015371090357 5374978 207 18411414012731424048 542803 24 15140681380069913926 59755656 215 18340493279441729078 59755656 520 17240479229969219610 77779 3 18412827971794495584 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 347.6 14.74 1.51 0.63 1.23 0.09 0.01 -1.23 -0.37 -0.43 0.04 0.07 0.01 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 733.077 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 194.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 14 12 6 15 4 11 7 1 16 10 13 2 9 5 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 0.71 14 -0.05 15 0.41 16 -0.15 17 -0.15 18 -0.11 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.37 24 0.15 25 0.15 26 0.15 27 0.4 28 0.4 29 0.4 3 -0.34 4 -0.55 5 -0.85 6 -0.51 7 0.12 8 0.09 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 anion 1 4 donor 1 5 donor 3 5 6 15 cation 5 1 14 16 17 18 rings 6 7 8 9 10 11 12 rings 18 0 0 0 1 1 0 0 1 10