16467731 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 53 16 16 8 8 8 7 7 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 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 19 19 19 20 20 20 21 22 22 23 23 24 24 25 26 26 27 25 14 16 18 17 19 17 21 16 18 36 18 21 39 10 11 28 29 12 30 31 13 32 33 14 15 14 34 35 16 17 20 37 38 40 41 42 22 23 24 25 43 26 44 27 27 45 46 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 -7.2529 2.7218 0.1144 0.9734 2.7209 -1.8974 0.4775 -1.7305 6.5356 5.2117 6.6425 4.046 5.519 4.2041 2.6677 1.8408 2.1583 -0.3456 0.4111 -0.8773 -2.4164 -3.8969 -4.6861 -4.4982 -6.0766 -5.8889 -6.678 6.6104 7.3749 5.0806 5.2622 6.5952 7.6144 5.7373 5.487 -0.0032 1.1212 0.2074 -2.2876 -1.3305 -0.6929 -1.5945 -4.2149 -3.9258 -6.3576 -7.7598 -2.191 2.0695 2.9452 -1.981 -2.8137 -0.484 0.7089 1.4377 -0.3611 -1.0745 0.9838 -0.1372 1.9489 1.2355 -0.5 0.6023 -1.8484 1.6512 -3.2961 -3.2379 0.4322 0.5442 -0.5978 1.7936 -0.4904 1.9011 0.7591 -0.1861 -1.008 -1.9057 -1.4991 0.8052 1.4467 2.3554 2.7899 -0.1451 -3.9679 -3.6612 2.1101 -4.2297 -2.848 -2.5615 -1.5718 2.7135 2.8748 0.8656 0.5433 0.146 -1.5927 -0.6089 0.6196 0.8627 0.0218 -0.4683 -0.0608 0.2549 0.6731 0.1878 0.2623 0.2153 0.1163 0.0868 0.0823 -0.625 -0.6822 -1.475 0.2321 0.2165 0.3527 0.0652 0.3378 0.0501 0.1865 -1.1418 0.218 -0.4471 1.2652 1.7551 0.468 -0.7331 0.9642 0.2923 -1.1766 0.3304 -0.9868 -1.5575 -2.4815 -0.9997 0.4653 -0.006 -0.0589 0.1744 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FB471300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.1967 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.763 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18342736330385868176 10411042 1 17763746486780819958 10835480 77 18337667504667737629 10906281 52 17968961728398954013 1100329 8 18269834388405459488 11421498 54 16916511341722716506 11578080 2 17129283523988582386 11719270 70 18341609291916994658 11963148 33 18187639193875059154 12166972 35 18337113466418326617 12236239 1 17917991672280880937 12516196 113 18335139795411249593 12596602 18 17989211438706364017 12838862 33 18340468024611859616 13402501 40 18334295353174238784 1454969 45 18408041835658415380 14790565 3 18339080492646116460 14840074 17 18408319994930929684 15297060 5 17489588999758811255 15849732 13 18409166644865130429 15927050 60 17762905759448128716 18608769 82 18342176730491308355 18681886 176 18412259575205832705 21130935 74 18411418384475635034 21197605 99 18338803424184850467 21344244 181 17489039184353179246 21623969 137 18412267233417058739 22224240 67 18341607144522907056 23559900 14 18410006680703390817 3178227 256 18340775917584105912 335352 9 18413109459993874494 3383291 50 17677057962099662451 338550 245 18337956817532119103 350125 39 18410854339817430972 4073 2 18186809093002828315 4340502 62 18202283606540450428 4461854 278 18198637695125319423 5104073 3 18337117753016390105 5486654 2 18343024406558533444 58260988 647 16557367959544309702 59755656 215 18335706001276259806 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.71 18.54 3.52 0.95 11.63 1.76 -0.28 -0.06 5.12 0.7 -1.23 0.08 0.06 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1118.589 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 68 46 95 35 43 62 48 67 25 4 71 23 77 55 28 65 87 52 58 57 13 80 16 90 7 53 19 36 20 39 81 33 54 49 51 66 3 22 59 41 93 76 82 91 34 44 89 26 18 45 85 92 69 15 27 12 79 17 64 37 86 74 5 31 78 38 56 14 40 50 2 88 72 61 29 70 10 30 21 47 6 73 8 24 63 9 42 83 94 32 84 60 11 75 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 0.18 12 -0.18 13 0.18 14 -0.14 15 -0.09 16 0.1 17 0.81 18 0.5 19 0.28 2 -0.08 21 0.54 22 0.09 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 3 -0.38 36 0.37 39 0.37 4 -0.43 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.49 8 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 2 12 14 15 16 rings 6 22 23 24 25 26 27 rings 6 9 10 11 12 13 14 rings 27 0 0 0 0 0 0 0 1 11