15051716 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 8 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 5 5 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 19 20 20 21 22 22 23 23 23 24 24 25 27 28 29 29 29 10 14 14 37 20 26 19 21 28 26 27 28 12 13 19 15 18 26 44 45 13 14 30 15 31 16 32 33 17 20 34 18 21 22 23 35 36 24 25 38 39 40 41 25 42 27 43 29 46 47 48 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 12 9 13 14 30 3 1 13 9 12 15 31 3 1 14 1 2 12 16 3 1 16 14 17 20 34 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 38 39 40 41 42 43 44 45 46 47 48 -1.3599 -2.2979 0.6316 -4.6125 2.3988 1.5006 4.4964 1.257 -3.5118 -0.7466 1.2451 -2.2662 -2.3866 -1.5278 -1.7376 -0.1087 0.8386 0.486 -4.6125 0.4901 2.0403 1.3431 -5.8713 2.8874 2.5398 1.156 3.4256 1.9289 2.374 -2.2513 -2.4396 -1.2893 -2.4911 -0.2099 -0.1602 1.4708 -3.2374 1.0757 -6.6225 -6.2411 -5.6972 3.8153 3.0978 1.6123 0.9467 1.9723 1.9948 3.4657 -1.1351 -1.8549 -2.734 2.2888 0.2078 -4.6944 3.0055 2.1077 0.6638 -0.0124 -4.384 0.4905 1.426 -0.8255 1.0348 -0.8113 0.068 0.4395 1.2565 -2.2243 0.5283 1.2694 0.468 1.3484 1.7177 -3.9984 2.5755 1.108 0.6699 0.8751 2.492 1.9105 0.647 -0.4153 -2.8796 -2.2004 -1.6743 1.5573 1.1223 0.0885 -0.3785 1.6962 2.8363 -5.2931 -3.7712 -0.3229 1.3715 0.6632 -1.1859 0.8456 -0.343 0.9697 1.8884 0.4947 -1.7636 2.6411 -0.2936 -1.7805 -1.7693 0.3988 -0.7531 0.2169 -2.0505 0.8628 0.0588 -1.2555 0.3037 0.9654 0.6127 -1.9896 0.0642 -0.1315 -1.4297 -0.4546 -2.2012 2.8575 4.2213 1.4097 -0.5844 -2.5334 -2.7468 1.881 1.5564 1.4548 0.6726 -3.0041 -0.3864 1.0205 -0.6064 0.3169 -3.2219 -2.0298 -2.5207 4.4385 4.9696 4.2687 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABC400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.9472 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.396 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17168146753729249860 11582403 64 16197293426952480834 12160290 23 17831836307613402223 12788726 201 17760082217318230838 13134695 92 17412726333827368081 13583140 156 17916853656867051057 14955137 171 17314212377270791344 16945 1 18121241808165178247 17980427 26 17414394443617549120 1813 80 17621045261487601127 18785283 64 18261398788925531526 20600515 1 16159308328423122236 22149856 69 18411706492147732843 23352939 185 17833288419087294414 23419403 2 17548950296743388716 23559900 14 18045781192123356053 2748010 2 17465915200141381551 3552219 110 17552367575131803794 59554788 248 17896297216800502813 6442390 28 18268716189337847435 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 534.91 7.09 4.25 2.99 9.61 6.73 3.04 -6.69 0.41 -3.62 -2.22 -3.6 -1.33 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1163.329 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 60 48 12 20 32 79 40 89 8 61 70 16 71 57 28 45 35 56 26 34 66 64 46 86 17 59 4 30 82 39 41 6 78 7 63 51 69 50 23 14 58 44 80 67 76 81 31 18 27 52 68 53 72 13 37 87 88 9 77 74 54 83 29 3 24 42 75 49 10 19 22 25 21 36 85 15 33 65 5 47 38 2 55 62 73 11 43 84 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.26 10 -0.49 11 -0.8 12 -0.05 13 -0.05 14 0.65 15 0.46 16 0.14 17 -0.14 18 0.1 19 0.57 2 -0.68 20 0.28 21 0.08 22 -0.15 23 0.06 24 -0.15 25 0.09 26 0.78 27 0.42 28 0.66 29 0.06 3 -0.43 30 0.1 31 0.1 37 0.4 38 0.15 4 -0.57 42 0.15 43 0.06 44 0.37 45 0.37 5 -0.23 6 -0.57 7 -0.57 8 -0.57 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 10 14 16 17 18 rings 6 17 18 21 22 24 25 rings 7 1 9 10 12 13 14 15 rings 29 4 0 4 0 0 0 0 1 2