11245456 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 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 13 3 6 9 7 6 13 30 28 8 8 10 29 11 12 14 15 17 31 18 32 16 19 33 20 34 22 24 21 35 21 36 23 37 23 38 39 25 40 41 26 42 27 28 27 43 44 2 1 1 1 2 1 1 1 3 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 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 -0.8576 1.1374 2.4804 -0.75 -6.0602 0.6419 2.7933 1.6591 0.4388 4.1685 -0.7851 0.9756 -1.4137 4.5484 5.1142 -2.8657 -1.4851 0.2755 5.881 6.4467 -0.9548 -3.4958 6.8301 -3.6283 -4.8884 -5.021 -5.6509 -5.5344 1.6079 -1.3238 -1.1963 1.9259 3.8343 4.8443 -2.4303 0.6873 6.1803 7.1859 -1.4972 -2.931 7.8676 -3.1583 -5.6148 -6.7374 2.7048 -0.9737 -0.991 0.5231 -0.7507 0.2605 0.2934 1.1243 -2.1663 0.7038 -2.1434 -3.3584 1.6848 1.9776 -0.1745 1.6482 -3.3346 -4.5496 2.3754 0.2234 -4.5376 0.8227 1.4983 2.4375 0.7863 2.4009 1.5755 -0.0607 2.1923 -0.2741 -1.268 -3.3985 2.6796 -1.171 -3.3301 -5.4865 3.3671 -0.4585 -5.4659 0.2249 1.8079 3.0837 3.0141 1.5575 0.8562 0.1351 0.0854 -0.0003 -2.3865 -0.0181 -0.106 -0.1778 0.3295 -0.2176 0.9848 -0.1381 0.4181 0.1994 -0.7421 0.3436 1.1763 0.0534 0.091 -0.8504 0.7107 -0.5876 -0.4338 1.2047 -0.6577 1.1347 0.2035 -1.6105 -0.3343 -0.2461 1.4752 -0.6638 0.6221 -1.083 1.7114 -0.3103 0.4173 -1.2607 0.8648 -1.2988 -0.5181 1.9415 1.8062 0.1616 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AB979000000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.8833 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18334859372780374905 10411042 1 17545609310541503226 11135609 187 18335692829002388453 11135926 11 18337104567298044245 11991303 11 17894921766694307310 12236239 1 18202563960262249844 12597179 24 18342187648145083854 12788726 201 17974004256950242594 12977781 61 17844837891294827542 13631057 29 18272082838687485853 13692114 37 18271230695079455490 13911987 19 18261384542730254557 14190465 44 18268701892004188400 14767858 380 18341041995530412749 14787075 74 18272930514090832849 14790565 3 18338520742216327872 14931854 50 18268409361744273863 15131766 46 14781265426461155678 15629462 23 16772693034871670168 15927050 60 18411422799924223394 16993438 75 18261962967688395787 17138139 8 18128514120512221455 19427546 20 18045795743509608372 20028762 73 18199743653303191614 21033648 144 18040151786714504455 21033650 10 17486808245127409248 21049683 118 18264751281873188976 21054139 6 18342733014222398125 21236236 1 18338520845000156859 21796203 349 17185632038270018387 23559900 14 18341620335084930124 335352 9 18410580557775435774 4073 2 18338801230220965896 4258327 124 17750811024268325676 4409770 3 18264212589658126091 4516262 110 18338519608899538137 484989 97 18119246418727596319 5171179 24 17628067120409108617 5486654 2 18410294709261767297 563151 97 18337107848595685589 59755656 520 18334574651003307782 6058803 2 17911793575623012755 6669772 16 18340495452447468958 6898599 12 18119262898522152668 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.43 14.98 4.91 1.19 7.85 7.46 0.41 -13.66 5.58 -1.57 -1.83 -2.03 0.08 -0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1224.706 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 17 1 12 9 16 13 11 18 3 2 15 14 19 7 10 8 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.57 10 0.05 11 -0.15 12 -0.15 13 0.54 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 0.59 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.07 26 -0.15 27 -0.15 28 0.48 29 0.15 3 -0.71 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.49 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.56 6 -0.09 7 0.23 8 -0.15 9 -0.02 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 8 1 1 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 2 3 6 7 8 rings 6 10 14 15 19 20 23 rings 6 16 22 24 25 26 27 rings 6 9 11 12 17 18 21 rings 28 0 0 0 0 0 0 0 1 4