23641049 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 35 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 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 26 27 27 28 28 29 29 30 30 31 32 33 33 34 34 34 35 32 14 15 16 17 9 12 17 15 16 20 14 17 23 10 13 14 11 15 36 12 16 37 18 38 19 39 40 24 25 21 22 41 26 42 43 44 45 46 47 48 49 29 30 27 50 28 51 52 53 54 31 55 31 56 32 57 33 58 34 35 35 59 60 61 62 63 1 2 2 2 2 1 1 1 1 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 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 9 6 10 13 14 1 1 10 9 15 11 36 2 1 11 10 16 12 37 2 1 12 6 11 18 38 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 58 59 60 61 62 63 -6.9567 -2.2633 0.2485 4.2418 -0.5726 0.1237 2.4168 -1.8461 -0.4393 0.7391 1.9775 1.5423 -0.9857 -1.6233 1.0561 3.0453 -0.7653 2.361 -1.9319 3.1327 -1.2571 -2.4686 -2.9733 3.455 2.022 3.6493 4.2098 2.7768 -4.198 -2.848 3.8706 -5.2974 -3.9475 4.6781 -5.1722 0.7565 2.2762 1.5622 -0.1611 -1.5381 -2.815 2.4574 3.9725 -0.33 -1.0842 -1.9187 -1.6591 -3.1826 -2.9877 3.7304 1.1993 4.336 2.827 4.184 5.0614 2.5088 -4.3242 -1.9059 -3.8483 5.4919 4.0602 5.1086 -6.0185 -0.5796 1.5503 1.7713 1.3782 -2.0562 0.1184 1.5391 -0.4844 1.3752 2.0826 1.5557 0.1912 2.153 0.8443 1.7633 1.4959 -0.9495 -1.0124 3.2923 1.3458 4.3309 3.9704 -1.2678 -1.4091 -1.7252 2.6582 -2.5185 -2.8346 -0.6504 -2.6506 -3.2313 -1.4157 -3.4158 -4.4169 -2.7983 3.1672 2.2597 0.2719 2.5414 1.4684 2.902 0.8829 0.6644 4.711 3.9571 5.1976 4.4216 4.7612 3.2491 -0.8596 -1.4237 3.1396 3.3556 2.4933 -2.816 -3.3759 0.4206 -3.1662 -4.4914 -4.1069 -5.1545 -4.921 -3.409 1.1444 0.9013 2.3328 0.0355 -1.4917 -1.0772 1.4906 -0.2447 -0.6663 -0.0289 -0.8043 -1.4206 -1.872 0.1324 1.4156 0.2622 -1.0072 -1.008 -1.4749 2.7367 -0.5777 -2.7377 0.1553 -1.7773 0.1421 3.289 -1.3966 0.5228 0.4094 0.2899 -0.2465 0.7982 0.6787 0.1615 0.933 -0.0983 -1.5892 -2.5154 -2.4848 -2.5321 -0.9597 3.4643 2.5622 -1.0183 0.4342 -0.4547 -3.3217 -2.4834 -3.3779 -2.6735 0.7836 2.5848 3.4804 4.2294 -2.0026 1.4263 0.2787 0.1372 0.7918 0.8247 0.6849 -0.7105 1.2371 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0168BBD900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.0798 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 16774087271466414369 10165383 225 18058457680544658016 10985338 8 14835029280588438969 11135609 12 18259700094989376860 11578080 2 18336825269859852940 12156800 1 17753871849311070363 12160290 23 17386561341806054061 12293681 25 18263901329124824837 12422481 6 18198883976806840522 12549972 3 18125419956872781504 12633257 1 17914636972363288403 12788726 201 17821722853906634345 12988421 55 17269720849716900016 13140716 1 18270688540998264269 13149001 5 17981585097170141276 13540713 4 18265598919048753108 13636023 51 18341618143796852541 13692114 37 17827901951011034453 14725015 67 18263083232429652299 14790565 3 17545333324379704469 15420108 30 17344901039355183974 15475509 84 17988093183540407305 15664445 248 18043259143576138549 15775530 1 18269253725727425780 1813 80 18042405901637011429 20600515 1 17695916531893248068 20642791 105 17972599879305151407 20691752 17 18042141949667815857 20739085 24 17902511828551993061 20775530 9 18411986836250838382 21033648 29 17916309527386468225 21421861 104 18260827128688730922 22182313 1 18338780248161175661 22223350 30 17830438493237022171 23419403 2 18129652015608626100 23523788 1 18263062453440886450 23559900 14 18338525230689488063 244849 19 18197195010576322533 25223398 141 17752776732094545909 3411729 13 17774162438869282898 4409770 3 17899419688827892093 484989 97 18117837695129016389 5104073 3 18058751207579546627 70251023 43 17968958438564508933 7288768 16 16409545496899626512 9981440 41 17337250555808095856 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 687.81 10.51 5.58 2.31 10.98 0.2 -1.11 -10.18 -3.88 -0.95 1.03 -1.77 2.43 4.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1499.002 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 383.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 11 3 5 4 12 2 7 9 8 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.11 10 0.06 11 0.06 12 0.44 14 0.57 15 0.57 16 0.57 17 0.69 18 -0.14 2 -0.57 20 0.3 23 0.12 24 -0.15 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 0.11 33 -0.15 34 0.14 35 -0.15 4 -0.57 5 -0.57 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 63 0.15 7 -0.42 8 -0.24 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 19 21 22 hydrophobe 5 6 8 9 14 17 rings 5 6 9 10 11 12 rings 5 7 10 11 15 16 rings 6 18 24 25 27 28 31 rings 6 23 29 30 32 33 35 rings 35 4 4 0 0 0 0 0 1 4