31253 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 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 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 2 3 11 12 5 13 14 4 15 6 7 8 9 16 17 18 19 20 21 10 22 23 24 25 26 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 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 -0.1517 1.1128 -1.3706 -2.1492 1.5269 -3.328 -1.9623 2.3578 1.1024 2.8619 0.0316 -0.342 0.9405 1.9365 -1.6277 -3.2145 -3.4389 -4.2543 -2.8417 -1.0909 -1.841 2.5969 0.4754 1.368 3.4726 2.6883 0.0761 -0.7286 -0.4312 0.229 -0.6529 -0.4578 1.658 0.4442 -1.5884 1.4515 1.1383 -0.0167 -1.7801 -0.4125 -1.4641 -0.4714 -1.4947 0.0715 2.2492 2.1422 1.7118 0.4378 -2.4137 -1.5609 2.209 1.5619 1.5194 1.1822 0.7985 -0.0798 -0.2743 -0.7173 -0.5039 -0.753 -1.1421 -0.0297 1.3408 2.5961 1.4546 1.8336 1.0317 -1.8063 -0.3829 -0.4703 -0.2274 -0.0604 -1.5912 -1.8155 -0.8196 -2.1944 -0.5107 1.0338 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A1500000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 10.5491 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.403 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18342742935354160981 13839132 238 17822304469644823820 14390081 3 17894632543474736185 15276787 5 8069761692734954399 15310529 11 18201718427483048383 15775835 57 18341334504130406964 18342897 137 12607126141273721521 20653085 51 18121512258345968377 20711985 344 14979127842951087673 20767249 145 13767913611810072182 21293036 1 17417812906413753504 21947302 44 18187369826478785188 230 275 17240489086997621908 23211744 41 18188507881211725498 23235687 12 18268710519759210789 23402539 116 18115297994481963183 23552423 10 17844820178527547919 23557571 272 18042985318263008715 305870 269 16588296155621675144 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 205.8 4.61 1.52 1.32 1.41 0.29 -0.32 1.16 1.37 -0.41 0.4 -0.1 -0.28 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 382.004 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 130.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 17 56 20 52 48 29 3 21 22 9 26 58 42 10 12 14 18 43 51 31 49 8 53 44 19 13 25 40 45 36 27 4 6 41 55 46 57 32 33 47 2 16 1 39 34 54 28 24 7 23 37 15 11 30 50 59 38 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 0.14 10 -0.3 15 0.15 2 0.14 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.29 4 -0.28 5 -0.14 6 0.14 7 0.14 8 -0.15 9 -0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 10 hydrophobe 1 9 hydrophobe 3 4 6 7 hydrophobe 5 1 2 3 5 8 hydrophobe 10 0 0 0 0 0 0 0 1 1