1893481 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 38 39 40 41 42 43 44 45 46 8 8 8 8 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 2 3 4 5 5 5 5 6 6 7 7 7 9 9 11 11 13 13 14 14 15 15 16 16 17 18 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 24 8 10 12 6 8 12 27 10 11 8 9 14 10 15 13 28 19 20 16 29 17 30 17 31 32 21 22 23 21 33 22 34 35 36 25 37 38 26 39 40 41 42 43 44 45 46 1 1 2 2 2 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 6 12 8 27 2 1 6 5 10 11 13 28 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 36 37 38 39 40 41 42 43 44 45 46 -0.8725 1.4959 2.1291 1.1915 0.4906 0.634 2.9872 1.6436 3.1431 1.9773 -0.3985 0.3401 -1.7974 4.1113 4.4295 5.3883 5.5472 -4.4367 -2.6415 -2.2502 -3.9687 -3.5773 -5.8553 -1.1497 -6.0376 -2.523 -0.3976 -0.2519 4.0143 4.583 6.2595 6.5422 -2.2888 -1.5904 -4.6272 -3.9291 -6.2136 -6.4965 -1.1229 -0.3946 -5.7292 -7.089 -5.444 -2.7685 -2.5714 -3.2867 -2.169 -1.0235 1.8513 -1.9702 -0.3844 0.8075 -0.0812 -0.5091 0.6899 1.1752 1.5896 -1.5884 1.3952 -0.4779 1.0524 -0.112 0.6492 1.0286 0.6374 1.973 0.4531 1.7884 0.8305 -3.3378 -0.4084 -3.8593 -0.2824 2.4569 -1.08 1.6549 -0.4236 0.9335 0.1822 2.5667 -0.1439 2.2403 1.7141 0.7482 -3.0817 -4.1036 -1.3156 -0.5201 -0.3369 -4.7545 -4.1022 -3.0969 -0.3003 2.4253 -2.0691 -1.3184 0.3502 -0.5386 0.8687 1.3198 -0.2872 -1.0585 -0.888 -0.527 -0.4792 1.6037 -0.7081 1.1786 0.0233 0.292 -1.2772 0.6977 -0.8894 1.0855 0.7067 -1.078 1.5798 -0.7122 0.9864 -1.5283 2.5032 -1.5996 1.7475 -0.3065 -2.1989 1.325 -1.5149 2.0093 1.2496 -0.1799 -2.143 -0.8684 1.0491 1.8625 2.4975 -1.2902 0.3544 -0.8991 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001CE46900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.2642 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.618 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17703774913226972601 1100329 8 18340204214714480425 11578080 2 17843395435244649904 12236239 1 18333449828701109776 12293681 4 17346883368261416353 12788726 201 17978517755997195182 13140716 1 18269550718394408005 13583140 156 16950830441305249383 14955137 171 18334300842480111508 15183329 4 13398634926798456753 15295992 7 17202748419346837226 200 152 17822008692596465489 20028762 73 18040155119145449066 20261772 1 18260261949847554248 21033648 29 18196062518122040832 21033650 10 17130733624817009664 21267235 1 17749108838739802744 22224240 67 18273210894399015593 22956985 138 17902515891565161891 23558518 356 17611759194185130092 244849 19 16773253879995834150 25147074 1 18115591607463598684 25222932 49 17676780872210571059 266924 1 17900545876244589428 392239 28 18060423542968037409 427121 178 17917429791689725511 4340502 62 18060144210473053645 439807 62 17241904275561233763 465052 167 17894638040932810672 5104073 3 18268127929643051672 5486654 2 18272089392285742641 59755656 520 18272367559736663462 6287921 2 18127414441159200663 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.59 11.5 2.88 1.7 2.81 3.64 0.37 -3.51 4.69 2.61 -1.15 -0.41 0.03 -1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1111.074 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 5 4 7 9 6 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.43 10 0.47 11 -0.18 12 0.66 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.28 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 0.26 6 -0.12 7 0.09 8 0.42 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 anion 6 13 18 19 20 21 22 rings 6 5 6 7 8 9 10 rings 6 7 9 14 15 16 17 rings 26 1 1 0 1 1 0 0 1 4