28860803 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 16 8 8 8 8 7 7 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 13 13 15 15 15 17 18 19 19 20 20 21 12 14 16 32 16 18 21 17 10 11 15 14 17 31 9 10 22 23 12 13 24 25 12 26 27 14 16 28 29 30 18 19 20 33 21 34 35 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 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 -0.6668 -1.5262 0.4427 4.0702 2.0678 -4.6659 1.3989 -3.534 -2.2452 -4.7196 -3.473 -2.2374 -0.9234 0.0315 -5.8833 -0.5838 2.3357 3.7705 4.9202 5.9953 5.4259 -3.7072 -3.4911 -5.6469 -4.7168 -3.5834 -3.369 -6.763 -5.8554 -6.0254 1.7853 -1.2776 4.9815 7.0527 5.8262 1.5856 -3.151 -2.879 -0.6897 2.2203 0.9916 -0.0399 -1.2015 -0.4437 -0.2907 1.7831 0.936 -0.975 0.02 1.7693 -2.3758 1.0241 0.6358 1.3911 0.4706 -0.7815 -1.6125 -2.0369 -0.8266 -0.1101 2.1873 2.6268 1.2153 2.7031 2.0166 -0.9812 -4.1 2.4701 0.6919 -1.7847 0.0035 -0.6038 0.499 -0.033 0.0229 -0.3101 -0.0249 0.0398 0.0353 0.4224 0.0701 0.0256 0.0157 -0.0025 -0.0832 0.0109 -0.0119 -0.0158 -0.0063 -0.0188 -0.0348 -0.9627 0.7475 0.1854 1.5061 1.0851 -0.6229 -0.4289 -0.6558 0.975 -0.0395 -0.5958 0.0073 -0.0166 -0.048 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01B8618300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.9239 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.862 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16917074369407418592 10411042 1 17762338415838212631 10616163 171 18340490092623493918 10906281 52 18058470797095010252 11315181 36 17561089137722985872 12107183 9 17687742740745520472 12236239 1 17894349990651216232 12592029 89 18334576793822989962 12788726 201 17917156013774847640 12838862 33 18337653257538491116 13533116 47 17703509888117579622 14790565 3 18410296882452071505 14866123 147 18338515356206747067 15042514 8 18192999437993982123 15099037 51 18411418418803542492 15196674 1 18410293635788630824 1813 80 17022901264085217764 19141452 34 18410291445497604988 19489759 90 14117802405551360081 19591789 44 18338797935305784267 19784866 170 18261394408559841553 200 152 17775565346855219373 20645477 56 18410291449629399032 20681677 155 18335136535994587946 21033648 29 18341884225321170248 21065198 57 18268991058702524584 21236236 1 18412262874410492127 21267235 1 18336836371711320682 21279426 13 18267307538616801630 21478907 32 17836081548121271775 21859007 373 18042942338468054612 2215653 11 18060145310654549470 23402539 116 18271802440930207357 23558518 356 17827077621604353114 23559900 14 18201153360585971720 293599 30 18410855447501891673 300161 21 18343298202376162616 3004659 81 18334297540325227838 335352 9 18410855447770820004 350125 39 18409731750950565481 351380 180 18342175574485423732 3545911 37 18411139117006625381 3759504 43 18113621213443072803 38695281 34 18201438043518338727 4073 2 18115590495673412098 4214541 1 18411138069440644148 474229 33 18410575076447697185 5104073 3 18409165554159903944 532947 4 18199194988036651886 5385378 56 18266746779381427411 559249 180 18408881832973325450 59755656 215 18339365158361307750 59755656 520 18410849958602370143 6138700 20 18337956667266499902 69090 78 18411136961101607506 7226269 152 18060423516533861592 7364860 26 18195809566349514535 9709674 26 18271533074036211238 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 402.58 12.72 2.65 0.63 7.45 1.73 0 -5.06 0.06 -1.35 0.09 -0.09 0.04 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 860.217 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 3 9 12 4 2 6 8 7 10 5 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.08 10 0.27 11 0.45 12 -0.14 13 -0.09 14 0.1 15 0.27 16 0.81 17 0.71 18 0.05 19 -0.15 2 -0.65 20 -0.15 21 -0.01 3 -0.57 31 0.37 32 0.5 33 0.15 34 0.15 35 0.15 4 -0.28 5 -0.57 6 -0.81 7 -0.49 8 0.18 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 3 2 3 16 anion 5 1 9 12 13 14 rings 5 4 18 19 20 21 rings 6 6 8 9 10 11 12 rings 21 0 0 0 0 0 0 0 1 4