49853287 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 17 9 9 9 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 2 3 4 5 5 5 6 6 7 7 8 8 8 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 23 23 24 24 25 25 26 27 27 28 28 29 22 22 22 9 13 32 9 11 10 11 9 10 16 17 12 14 18 15 30 31 19 22 23 24 20 33 21 34 25 35 26 36 21 37 38 27 39 28 40 26 41 42 29 43 29 44 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 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 -8.1048 3.8254 3.3757 1.804 -1.6776 0.5703 2.3164 0.0375 -0.3143 1.4063 1.849 2.8295 -2.1168 3.4461 -3.6139 -0.9052 1.7969 3.1596 4.3928 -0.487 0.8656 3.1173 -4.2093 -4.4073 4.1065 4.7231 -5.5981 -5.796 -6.3915 -1.6589 -1.8067 -2.2463 -1.9711 2.8497 2.6886 4.887 -1.2119 1.2004 -3.6019 -3.9554 4.3637 5.4602 -6.0484 -6.4017 -1.231 -1.8531 0.1909 -1.3036 0.4347 -0.1886 1.4722 2.1488 0.8062 2.4413 0.2102 -0.8217 -0.9191 -1.4648 -0.9972 3.1702 3.7743 -1.1754 -2.4619 4.4936 4.7957 -1.1124 -1.1525 -0.9144 -2.1724 -2.8157 -1.2251 -0.9869 -1.1423 -1.5337 -1.3597 1.0401 2.9806 4.0371 -0.6844 -2.9777 5.286 5.8263 -1.2162 -0.7915 -2.4479 -3.592 -1.3456 -0.9204 0.2135 2.6199 2.0302 2.0369 -0.1504 -0.4583 -0.4664 -0.1503 -0.2569 -0.2651 -0.5521 -0.768 -0.2488 0.3052 -0.1333 0.0601 -0.1636 -2.0762 0.0701 0.1576 0.0456 1.7207 1.1186 -1.2775 -2.3113 -1.2382 1.2262 -1.17 0.0818 0.5371 -1.2052 0.4322 0.1399 -0.248 -2.9247 0.8887 0.317 0.1198 2.0176 -2.2582 -3.3299 -1.4215 2.2082 -2.0701 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 02F8B36700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.8655 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18340212894668910022 11991303 11 17610629613897691837 12107183 9 18200330831646813865 12166972 35 18131356319488955291 12422481 6 17561084653534328149 12516196 113 18411138034785688815 12553582 1 18336835207986569787 12788726 201 18188495653244992826 13673619 4 17632024027183489918 13757389 114 17618247013232915356 13782708 43 17630320840727946150 13785724 45 18342469114404784967 14114206 34 17677915447176033929 15042514 8 18124044424887310237 15250474 111 17699558458118410191 15324884 4 17342073937789199844 15420108 30 17625805438224094236 1813 80 18343302552539638979 18222031 100 18342460331102050295 20369508 70 18261106409105802063 20832881 197 18333735710941643403 2132832 1 18202573878069477089 21344244 78 18201150040386224873 21421861 104 18338230582647264553 22033318 11 17912684317712990305 23559900 14 18341056327936694271 3004659 81 17676488324006674503 3103668 31 18119253862006589517 3380486 145 17272253948128877156 3411729 13 18192711369640987828 394071 54 18342174530961105289 4058900 60 17756155831452639813 4073 2 17754740752161791315 44317340 157 9366810468052594051 57527452 28 16081907305807112016 57527585 103 15257253527198206294 613672 6 18339625764187054591 70251023 43 18338245877188770554 7808743 9 9654701111721688086 7970288 3 18338803316510384167 9658208 31 17551794716203189440 9841814 1 18335698377176585552 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.91 13.99 4.9 1.73 29.71 8.49 -0.6 -15.92 0.14 -4.86 0.44 -2.08 -1.49 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1241.621 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.8 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 2 22 30 20 42 41 17 19 39 32 23 26 13 40 18 4 3 37 10 31 16 7 34 14 36 28 15 24 1 6 8 21 9 27 12 33 35 38 29 11 25 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 0.31 11 0.62 13 0.51 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 1.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.34 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.87 6 -0.62 7 -0.62 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 5 donor 3 5 6 9 cation 3 6 7 11 cation 6 12 14 18 19 25 26 rings 6 15 23 24 27 28 29 rings 6 6 7 8 9 10 11 rings 6 8 10 16 17 20 21 rings 29 0 0 0 0 0 0 0 1 3