11784715 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 62 63 64 65 66 67 68 69 70 71 72 8 8 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 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 13 14 14 15 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 31 32 32 33 33 33 34 34 34 35 10 46 16 6 9 11 11 17 15 16 22 7 10 36 8 37 38 9 39 40 41 42 43 44 12 14 45 16 18 20 21 15 19 17 47 23 24 25 28 48 49 50 51 52 53 54 55 56 26 57 27 58 30 31 29 33 29 34 32 59 60 35 61 62 63 64 35 65 66 67 68 69 70 71 72 1 1 2 1 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 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 3 7 10 36 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 3.7907 -1.0141 4.5011 2.269 -0.8804 5.0733 6.4842 6.8522 5.5356 5.1189 3.1504 2.7866 -3.1177 1.4308 0.5499 -1.5803 0.9601 -3.906 1.0251 -3.6276 -3.3596 -1.5189 -5.0755 -3.4088 0.8648 -5.792 -4.1252 0.7942 -5.3169 0.473 1.1033 0.4022 -7.0659 -3.6181 0.2417 4.5058 6.4458 7.2025 7.1875 7.6482 5.4961 5.4548 5.6195 5.6343 3.5035 3.3572 0.2714 -3.134 -4.7081 -3.4341 -4.3455 -2.6156 -3.3026 -2.5035 -1.5888 -0.8977 -5.4679 -2.4962 0.9155 -5.8753 0.3456 0.8284 0.5148 2.162 0.2219 -7.6125 -6.856 -7.7296 -3.9444 -2.5229 -3.985 -0.0632 3.3945 -0.3268 0.9569 1.6967 -0.1767 2.2832 1.9569 0.6898 -0.0801 3.1214 0.672 -0.6615 -0.6343 -0.9631 0.0735 -0.367 1.3648 0.5095 -2.3519 -0.7058 -2.0441 -0.2178 0.2086 1.7865 -2.9678 1.2486 2.8264 -3.0714 2.5575 -4.3047 -2.2278 -4.4082 0.9611 4.2263 -5.0249 2.8036 1.7421 2.7669 0.9355 0.1213 -0.6902 -0.7255 2.598 4.0726 -1.4755 3.8916 2.2018 -1.5129 -0.8894 0.2277 -2.4401 -2.7574 -2.0581 0.2284 -1.26 0.3267 -0.8 2.0155 -2.6082 3.3685 -4.7997 -1.1732 -2.66 -2.2963 -4.969 0.1421 0.6841 1.8325 4.8209 4.2482 4.7026 -6.0659 1.2404 -2.2322 -0.1789 -0.1466 0.078 -0.4454 -0.9567 -0.2027 -0.151 0.8313 -0.115 -0.0209 -1.0959 0.0448 0.0124 -1.1307 -0.0807 -0.4442 0.1435 -2.5639 -0.5047 1.4004 0.211 -0.5435 1.3842 0.8033 0.0489 -1.0285 0.7222 1.4531 2.6614 -0.9597 1.5237 -0.0382 0.2811 -1.2266 -2.0322 -0.7996 0.8117 -0.6921 0.7579 -1.034 1.6518 0.6642 0.002 0.5259 -0.107 -3.119 -2.6085 -3.107 -0.7761 -0.8789 0.5868 1.4395 1.7205 2.1193 0.2763 -1.0845 -2.0049 1.1839 2.4122 2.6146 3.4788 2.9338 -1.8721 1.0437 2.5615 1.5221 0.8218 -0.0449 -0.9527 0.3345 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B3D20B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 159.3578 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18267295624293581430 10369192 42 18260274052827985668 11007060 377 18269273646122965072 11135609 201 18411978091792051289 11135926 11 18337665317711186941 11421498 54 18058734593806574177 1200032 147 17345493513208917659 12047536 79 17981633489505909785 12293681 160 17846503633998345360 12342043 65 13396915424009822789 12516196 113 9439404614372887548 12788726 201 17758380156629181554 13383668 90 17845944038657287812 13726171 33 17701834193637331529 13782708 43 13624073250919640248 14790565 3 18410573981284096228 15664445 248 17838904733072266302 16628084 112 18117839886000505262 19319366 153 18341611491055937385 20505436 4 18059859441995243503 21033648 29 18340202011781548968 21421861 104 18046905970231611170 21424621 283 18412545435803127128 21756936 100 18341891943445485334 23559900 14 17836647418815516943 3178227 256 18262518075099891770 3411729 13 18336551495300171363 376196 1 18201434805244385270 38695281 34 18411418393197567902 4058900 60 18335143051038157814 4516262 110 18410289177924353573 5776283 40 18267889215007870782 59755656 520 18335419110219467902 613672 6 10807939305625964172 79837 15 18263924508673236019 9658208 31 18340487889278812904 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 693.6 14.28 5.64 1.64 2.68 4.48 -0.02 -17.12 -1.07 1.71 -1.21 -0.99 0.95 -1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1499.314 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 383.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 18 38 31 28 22 9 21 32 36 40 39 15 11 29 13 41 34 33 19 20 5 25 14 30 16 8 26 35 17 10 4 37 6 27 7 24 12 2 23 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.68 10 0.28 11 0.41 12 -0.15 13 0.2 15 0.12 16 0.57 17 0.16 18 -0.14 2 -0.57 22 0.3 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 -0.14 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 0.14 32 -0.15 33 0.14 34 0.14 35 -0.15 4 -0.62 45 0.15 46 0.4 47 0.15 5 -0.48 57 0.15 58 0.15 59 0.15 6 0.37 60 0.15 61 0.15 65 0.15 72 0.15 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 1 donor 1 2 acceptor 3 13 20 21 hydrophobe 3 3 4 11 cation 5 3 6 7 8 9 rings 6 18 23 24 26 27 29 rings 6 19 25 28 30 32 35 rings 6 4 11 12 14 15 17 rings 35 1 0 1 0 0 0 0 1 1