91604 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 36 37 8 8 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 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 11 37 15 5 7 12 6 9 15 16 6 17 18 19 20 8 21 22 10 23 24 12 25 26 11 27 28 13 14 29 30 31 32 33 34 35 36 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 6 9 15 16 3 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 36 37 4.139 -1.5711 -1.0249 -3.1357 -1.3895 -2.795 0.1864 1.4376 -2.9351 1.7617 3.0564 -1.7392 2.9867 3.3453 -2.3226 -4.1828 -0.6635 -1.3247 -2.8867 -3.5277 0.3681 0.0049 1.3182 2.2684 -3.8176 -2.8722 0.9327 1.8588 -1.4527 2.899 2.1419 3.9077 2.5485 4.292 3.4549 -2.45 4.0867 -0.4491 2.3161 -1.3164 0.6337 -0.9456 -0.3509 -2.1862 -1.5403 0.0137 -0.2126 0.4684 -0.8884 0.8685 1.7014 1.8877 0.9463 -0.2164 -1.8291 0.1276 -1.1687 -2.4183 -3.1469 -1.3976 -2.2434 -0.5916 0.7871 0.4954 -0.4189 -1.191 -0.0044 1.5372 1.3794 2.4477 2.169 1.4232 2.4316 -1.1226 0.1489 0.4839 0.2045 -0.2332 -1.2097 -1.3509 0.368 -0.2313 1.1535 0.4676 -0.0207 1.2591 -1.4961 0.8421 -0.3857 -0.3314 -1.5888 -1.8562 -2.3337 -1.3324 1.425 -0.1295 -1.31 -0.1004 1.3983 1.928 0.3519 1.5423 2.263 -2.1511 -1.6907 -1.8007 0.7596 0.548 1.8965 -1.3376 -0.5497 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000165D400000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.226 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18339918311431159613 11137873 295 10519988162387966835 11615756 256 18188504500893245268 11615756 56 18413105078399459456 11715629 250 18201996642463510732 12596599 1 17346327036794802669 13618510 140 18335422335465477092 13764800 53 18187374241589153555 13897977 13 17749685098100470623 14251745 187 17986375892517836056 14289901 80 14201400525316340614 14787075 74 18187370982373757115 15775835 57 18202563951819299929 17802600 8 18341325639286116496 18186145 218 17988370355403011258 18981168 100 18115611252069003927 19107657 9 18260838093835001220 20112054 60 18337107968532334368 20233049 118 18410292493770435472 20304884 271 18050570642851037209 20653085 51 18055637218275440255 21524375 3 18411702079876876530 23419403 2 10801535823199905935 23557571 272 17913211154916584958 27216 239 18114463486504619865 305870 269 18189330182559951082 4028521 119 18340757200216966869 526903 126 18342447188291218841 5939293 188 16320054591652256697 8050 44 18261949631429267013 81228 2 17692254457729789322 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 296.95 6.59 2.16 1.3 4.47 0.38 -0.21 2.45 -0.13 -0.23 0.23 -0.32 0.03 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 584.613 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 176 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 28 85 43 62 20 8 70 41 6 83 40 37 84 55 44 80 2 77 31 49 23 38 63 61 26 67 46 11 74 5 65 22 73 27 10 82 86 32 56 13 19 54 29 35 24 58 18 71 66 4 45 60 51 64 87 14 21 59 72 48 88 17 30 81 76 89 34 50 78 25 15 52 33 53 39 7 90 16 47 1 75 12 36 57 68 42 9 69 79 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.68 11 0.28 12 -0.29 15 0.45 2 -0.57 29 0.15 3 -0.28 36 0.06 37 0.4 4 0.06 5 0.14 7 0.14 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 2 acceptor 3 11 13 14 hydrophobe 6 3 4 5 6 9 12 rings 15 1 0 1 0 0 0 0 1 2