57397751 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 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 8 7 7 7 7 7 7 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 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 19 20 21 21 21 22 22 22 23 23 23 25 25 26 26 27 28 29 30 30 31 31 32 32 33 14 15 12 40 13 41 16 20 20 14 17 18 18 19 17 27 24 27 28 29 51 24 53 54 13 14 34 15 35 36 16 37 38 39 19 42 24 21 22 43 44 23 45 46 25 47 48 26 29 28 30 49 31 50 32 52 33 55 33 56 57 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 12 2 14 13 34 2 1 13 3 12 15 35 1 1 14 1 6 12 36 1 1 15 1 13 16 37 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 47 48 49 50 51 52 53 54 55 56 57 -0.2016 1.0371 -1.4289 -2.4491 -4.6896 1.6166 1.7834 3.7354 5.0268 -0.3459 4.2333 0.7008 -0.7989 1.0283 -1.2435 -2.5702 2.8241 1.029 2.9083 -3.5949 -3.3241 -4.0865 -3.7742 4.063 -2.3323 -1.4728 4.8064 -0.2329 -1.6109 -1.6312 0.8608 -0.5459 0.68 1.2395 -1.0132 1.7603 -1.3113 -3.3606 -2.8104 2.0009 -1.0106 0.0549 -2.2467 -3.6129 -5.1642 -3.8662 -4.0947 -4.386 5.5985 -1.8817 0.3982 -2.5811 3.515 5.081 1.8164 -0.6624 1.5105 -1.7917 -4.6503 -4.6596 -1.015 -1.2307 -1.1514 0.3205 -0.7555 0.9774 3.612 2.0946 -3.5147 -3.4107 -2.2356 -2.7309 -2.0038 -0.5337 -0.6044 0.375 -0.7162 0.3713 1.6653 2.2748 1.1482 2.664 2.2221 0.0499 2.8316 3.5172 1.3595 2.6207 1.1392 1.7611 -3.6182 -2.7905 -2.406 -3.4522 -2.7295 -1.4984 -4.6384 -5.086 -0.902 0.5634 -0.0209 1.4651 2.3915 1.5852 3.1778 -0.06 4.0669 4.1728 0.8731 2.2247 2.6446 3.1022 0.4746 1.5738 -1.2192 -0.6214 0.5606 0.2286 0.7316 0.2749 1.9408 -0.8449 0.289 0.3533 2.2507 0.1751 0.3743 -0.6007 -0.908 -0.7787 0.1141 1.3847 1.1569 0.919 1.9334 1.6404 0.266 1.2256 0.0654 -0.9792 -0.6738 -0.7752 0.8683 -2.0819 -1.6224 -2.9378 -2.7097 1.1224 1.2497 -1.3976 -1.732 -0.5553 -1.7193 -0.7507 1.3279 1.7427 1.9908 2.9155 1.6886 2.432 -0.5231 0.1412 -1.4068 1.759 0.7446 -2.2813 2.9503 2.279 -1.444 -3.7898 -3.3856 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BD1F700000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.4564 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 92.058 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18267009588573233519 10165383 225 18268157448510418108 1100329 8 18121503715819761131 11014199 57 17834678570861794866 11513181 2 18268448969331199678 12156800 1 17840340965523913997 12633257 1 16901314764024648545 14840074 17 17968106377061393948 14955137 171 18191883416205841803 15351334 14 16269678779474619888 20764821 26 18123728903593821074 238 59 17473797564752121037 35225 105 18198606753578720605 3524813 1 17255695097098343747 392239 28 18270403784719598865 445580 44 17533745399857517656 445580 8 18188224159729754981 469060 322 17313375751589876672 581034 39 18338813281028533238 6287921 2 18119830030950585612 6442390 28 18411704253578078016 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 619.89 7.46 5.46 2.22 3.49 4.61 0.77 -2.91 -3.9 -1.56 0.47 0.03 -1.48 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1358.951 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 331.7 Conformer RMSD 7 2012.02.08 1.6 Diverse Conformer ID List 6 2012.02.08 5 91 82 29 16 33 22 95 24 25 81 3 84 50 6 27 61 60 40 100 49 78 57 44 102 39 7 68 64 2 94 10 32 99 87 72 90 54 13 74 43 26 76 69 42 92 93 63 80 28 30 38 88 11 23 101 58 98 65 14 53 9 77 12 46 56 89 19 4 41 51 17 36 96 71 52 47 48 86 73 37 20 67 83 45 85 62 8 55 34 35 97 75 21 1 79 31 15 59 18 66 70 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.56 10 0.03 11 -0.9 12 0.28 13 0.28 14 0.54 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.66 21 0.06 23 0.18 24 0.41 25 -0.18 27 0.47 28 -0.15 29 -0.3 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.43 40 0.4 41 0.4 42 0.15 49 0.15 5 -0.57 50 0.15 51 0.27 52 0.15 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 0.05 7 -0.57 8 -0.57 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 3 6 7 18 cation 3 6 8 17 cation 3 8 9 27 cation 5 1 12 13 14 15 rings 5 10 25 26 28 29 rings 5 6 7 17 18 19 rings 6 26 28 30 31 32 33 rings 6 8 9 17 19 24 27 rings 33 4 4 0 0 0 0 0 1 3