5564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 10 16 17 6 7 8 24 8 9 10 11 12 13 18 14 15 19 16 20 16 21 17 22 17 23 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 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 -1.9929 4.9959 -4.975 -0.0044 1.9872 1.1584 -1.1835 2.1581 1.3454 -2.1753 -1.3345 3.3449 2.5321 -3.3536 -2.5127 3.532 -3.5223 0.5831 -0.5637 4.1242 2.665 -4.1418 -2.6314 2.7799 2.6476 -1.2993 -1.7896 1.1637 0.5101 0.5912 0.4855 0.2636 0.3342 1.0681 -0.7824 -0.321 -0.2503 0.3617 -1.4885 -0.578 -0.9166 0.5915 -1.2373 -0.5762 -0.4429 0.8067 -2.4828 0.2175 1.055 1.2086 0.3951 -0.6411 -2.4666 -0.2218 -0.3842 -1.1379 1.1363 0.386 -0.9203 -0.6957 1.5784 0.6281 -0.6782 0.6625 0.0959 1.8665 -1.5351 -1.4104 2.64 1.2319 -1.1012 -2.9482 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000015BC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.9398 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 14458612900684903177 11046707 91 18260822674860138882 11132069 177 17346602989065744639 11578080 2 17969762202892284732 12236239 1 18113620083744990613 12251169 10 17203602730954164746 12633257 1 17060331976356606507 12892183 10 18201144465508085706 13581323 91 18343301465728160374 13583140 156 17702359798748983642 14178342 30 18270404867019377529 14420673 8 17767127506141698702 14576447 43 17095234805376868842 15219456 202 16558752286757508828 15653759 3 17632294566513529424 15885798 251 18271811276257975875 16752209 62 18408595955834218143 16945 1 18273221876356214725 17804303 29 18131638880453945053 1813 80 17749957635778109958 18186145 218 13334726947484469949 18219364 16 15769479972329369672 18222031 100 17987524878522493983 19049666 15 16986889933959722309 19422 9 18114188522703571972 19784866 240 17822007601352765675 200 152 17095239215775115713 20279233 1 17274820238000054837 20361792 2 17967524696760486229 204376 136 14836107893448397574 20645477 70 16515684476421985182 20871999 31 12901539118511119559 21650355 55 18201993361398699025 21713013 43 15864067710861924603 22112679 90 18188502284664045724 22646028 28 18113897169286503267 232386 152 18410571803450489670 23366157 5 17762898067419657293 23503958 8 18338513036860434962 23557571 272 17775016647867283640 23559900 14 17702401562742152740 23598291 2 17895208653324081940 2838139 119 13397251672926336539 3060560 45 15285351860220241634 312423 11 18261968404636515148 33382 64 17023760055886839251 465052 167 18115035233332395755 474 4 17680440136722782268 6049 1 16988298481448657060 77492 1 18041574571460940828 90316 7 18343308059120671265 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 343.72 8.82 1.84 1.54 1.16 0.83 -0.48 -4.92 3.31 -2.22 0.44 1.55 -0.01 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 716.971 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 198.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 10 11 3 2 7 12 9 6 8 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 0.18 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.45 3 -0.18 4 -0.17 5 -0.53 6 0.08 7 0.08 8 0.08 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 2012.02.08 4 1 4 acceptor 1 5 donor 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings 17 0 0 0 0 0 0 0 1 3