53301234 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 8 8 8 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 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 12 12 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 26 26 27 27 28 28 29 29 30 31 31 31 32 32 33 33 34 11 26 11 13 6 13 15 6 7 10 11 8 35 9 36 37 9 14 16 12 17 13 20 18 38 21 39 40 19 41 22 42 19 24 25 23 43 27 28 23 44 45 29 46 30 47 31 48 49 32 50 33 51 30 52 53 54 55 56 34 57 34 58 59 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 5 6 10 7 11 2 1 6 4 5 8 35 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 1.6182 2.3977 1.0991 0.7019 0.2258 0.0752 -0.9455 -1.4236 -1.9954 0.1447 1.5431 0.332 0.7277 -2.2152 1.2683 -3.3577 -0.0893 -3.6036 -4.1793 0.2266 2.7103 -0.1913 -0.044 -4.4382 -5.566 2.8261 3.7145 3.0457 -5.8148 -6.3771 2.7548 5.0543 4.3853 5.3896 0.4834 -1.3167 -0.7056 -1.7644 1.1821 0.6733 -3.7742 -0.1899 0.3642 -0.3816 -0.1214 -4.0228 -6.0292 2.9379 3.682 3.4688 2.2763 -6.448 -7.4489 3.6648 2.6215 1.894 5.8363 4.6462 6.4327 -0.3598 1.672 1.0447 -0.262 0.8561 -0.3965 0.6917 -0.5793 0.0313 2.1503 0.7983 2.1622 0.9372 -1.2707 -1.4694 -0.0336 3.3788 -1.3412 -0.7181 3.3636 -1.6555 4.5704 4.5607 -2.024 -0.801 -0.545 -1.1086 -2.3756 -2.0937 -1.4838 -1.8669 -1.2818 -2.5488 -2.0019 -1.2899 1.6332 0.0283 -1.754 -1.4129 -2.3407 0.4447 3.4264 3.3898 5.504 5.4861 -2.5098 -0.333 0.2724 -0.5445 -0.5468 -2.8141 -2.6253 -1.5396 -2.0416 -2.6931 -1.8856 -0.8562 -3.1097 -2.1368 2.5125 1.7373 -3.0258 -1.1532 1.0692 0.1548 2.0891 0.1295 1.2472 0.2712 1.7968 -1.1198 -1.8583 -0.7745 -1.7451 1.4904 0.9183 -0.5616 0.581 -1.8402 -1.3708 0.1994 -1.1816 -1.46 0.7811 3.2574 -2.1696 -0.2243 -1.2431 -0.1258 3.9917 -1.8218 0.1236 -0.6752 0.6413 2.5015 2.9275 -1.6368 -2.8374 -1.4456 2.3728 1.9997 -2.9183 0.7204 -1.7445 -2.3407 1.6474 3.9785 2.5738 -3.0665 0.4049 -1.9476 0.0413 4.5722 3.2856 4.6682 -2.4438 1.0163 -0.4042 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D4FF200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.5044 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.931 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 16916512415253485105 10930396 42 18337090351357390514 11115154 58 18260833662114780965 11135609 12 18126293179912457515 11421498 54 18188216377318177858 11578080 2 18200876167116947336 11763715 3 17824804681787681392 12156800 1 18046046186477459264 12166972 35 18271529788401943607 12422481 6 14549018771416186791 12788726 201 17970065547867839547 13004483 165 18338804420405708334 133893 2 17984727737408982049 13911987 19 17606716662325422798 14068700 675 18060140946720317751 15439362 3 18121787385451089309 15664445 248 18336260266785242528 1813 80 18409439297936804019 18365409 1 16087510279090249735 20691752 17 18410577271081482258 23419403 2 17417235521065045296 23559900 14 18270120257460898031 249057 3 18342464712822961679 3411729 13 17131265904329257994 3552219 110 17916885568468830966 44802255 64 15656672527857510028 469060 322 18269010699608938574 5104073 3 16630253623356722027 513532 50 17605830541889067575 59444896 2 17027678448507620353 6086070 43 18261383443977677711 70251023 43 18335422327281809026 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 677.12 10.04 4.34 3.12 9.37 6.6 -2.19 -13.08 2.08 -0.94 1.46 -3.38 -0.55 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1527.289 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 355.4 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 30 16 12 25 5 11 28 9 13 21 3 7 19 18 22 24 15 20 27 31 6 2 23 10 8 26 29 4 17 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.43 10 -0.14 11 0.66 12 0.09 13 0.54 14 -0.15 15 0.44 16 -0.15 17 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 32 -0.15 33 -0.15 34 -0.15 38 0.15 4 -0.66 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.2 50 0.15 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 0.44 7 0.14 8 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 5 5 6 7 8 9 rings 6 10 12 17 20 22 23 rings 6 18 19 24 25 29 30 rings 6 21 27 28 32 33 34 rings 6 4 5 6 10 12 13 rings 6 8 9 14 16 18 19 rings 34 2 2 0 0 0 0 0 1 1