5280939 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 58 59 60 61 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 8 37 9 40 17 53 24 61 24 7 8 11 26 9 12 27 10 28 10 29 30 31 13 32 33 15 34 14 35 36 16 38 39 17 41 19 42 43 18 44 20 45 46 21 47 48 22 49 50 24 51 52 23 54 55 25 56 57 58 59 60 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 11 8 26 2 1 7 6 12 9 27 2 1 8 1 10 6 28 2 1 9 2 7 10 29 1 1 17 3 18 15 44 2 1 12 7 34 15 41 17 2 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 58 59 60 61 -1.2285 -4.7022 -5.5132 8.3836 7.1316 -1.5257 -2.8966 -1.4974 -3.8195 -2.9072 -0.3595 -3.391 0.9726 2.1419 -3.6992 3.5062 -4.198 -3.3286 4.7133 -1.858 6.0397 -0.9726 0.4823 7.2071 1.3188 -1.5182 -2.8345 -0.7476 -4.4315 -2.9349 -3.2158 -0.3335 -0.4959 -3.4975 1.1297 0.9643 -1.2719 1.9957 2.1474 -5.2494 -3.5985 3.652 3.4869 -4.2679 -3.7409 -3.4006 4.7618 4.5594 -1.7903 -1.4485 6.0107 6.2107 -6.0786 -1.3889 -1.0079 0.5272 0.9103 0.9331 1.3187 2.3552 9.1463 3.6741 2.9383 -2.4163 0.4963 -0.6995 1.9086 1.48 3.4079 2.6609 3.8736 1.1376 0.1868 1.5733 0.8217 -0.8808 1.2121 -2.1807 -3.3798 0.475 -3.2196 0.8647 -4.3786 -4.257 0.126 -5.4249 1.7753 1.4011 3.9365 2.4629 4.1185 4.757 1.2639 0.065 0.1205 2.6475 1.3898 4.6375 -0.2573 1.0079 3.6998 -0.8208 2.2908 1.0416 -2.1384 -4.2906 -3.5362 0.6715 -0.6062 -3.1301 -2.2947 0.6298 1.9394 -1.6816 -5.3209 -4.4337 -4.2221 -3.3192 -6.3757 -5.4672 -5.3195 0.0228 -1.2039 -0.7952 -0.2058 0.4395 -1.03 0.4803 -0.0722 0.1675 0.2849 0.5301 -0.1265 0.4855 0.4821 -0.1574 -0.2653 0.4191 0.3006 -0.1015 -0.1678 0.2955 0.4836 -0.1739 0.281 -0.1307 -0.2196 1.5721 -1.1675 0.7649 1.1729 1.5988 -0.0381 -1.2156 0.0568 1.566 0.336 1.5631 -1.3282 -0.0231 -1.2385 -0.5373 -1.3465 0.2792 1.5032 1.394 0.3517 -1.1864 -1.2463 -0.0586 1.3867 -0.1257 1.5531 0.3575 0.0891 0.2034 -1.2691 1.3756 -0.0918 0.1618 -1.3134 0.1161 0.0439 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005094AB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.393 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.106 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10049733 162 18191882330417860318 10290309 65 17976821986865976316 10411042 1 18194964265546676105 11056379 131 18410856555540663864 11756154 5 18118401976069138482 13631057 29 18411416232734014192 14251757 5 17975425916309355630 14725015 67 18197214957027028099 14844126 61 18408889563893314265 15439362 3 17905042556511236613 15927050 60 18269273457371224679 16719943 64 18409729595040766642 17627616 140 18337111138377318458 19311894 1 18050002496130450786 20771845 165 17681548135258702349 21796203 349 17757026584715906633 23559900 14 18341886386106854056 3882209 13 16831463340004997462 397830 11 18129651028800337912 4073 2 18342460314497070428 6138700 20 18267583684241354135 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 15.44 7.43 0.78 41.3 8.42 0.06 -2.37 0.66 -8.13 0.31 0.09 -0.25 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 938.91 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 94 48 100 57 88 99 19 7 43 92 64 55 36 89 59 87 41 56 61 79 96 28 83 46 105 39 24 63 70 81 37 71 21 15 58 86 91 66 40 65 106 34 12 69 93 68 25 26 104 74 22 5 31 11 62 51 8 85 82 84 27 47 67 90 97 80 29 38 54 4 35 98 102 20 101 76 45 52 60 103 14 53 30 49 50 16 95 18 78 44 73 33 6 9 77 75 72 32 23 2 13 42 10 17 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 12 -0.29 15 -0.29 17 0.42 2 -0.68 21 0.06 24 0.66 3 -0.68 34 0.15 37 0.4 4 -0.65 40 0.4 41 0.15 5 -0.57 53 0.4 61 0.5 7 0.14 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 11 13 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 10 rings 25 5 5 0 1 1 0 0 1 1