53517374 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 16 8 8 8 7 7 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 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 22 23 24 24 25 26 27 27 27 10 14 18 44 18 26 10 15 21 26 43 8 9 28 29 11 30 31 10 12 18 32 33 13 34 16 17 15 19 20 22 35 23 36 24 37 25 38 22 23 39 40 25 41 42 27 45 46 47 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 9 7 10 12 34 13 2 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 -1.4876 -3.7447 -5.0669 5.5308 -0.915 4.5439 -3.1701 -4.2456 -1.7452 -1.3569 -4.1794 -0.8899 0.5217 -0.9043 -0.651 1.4294 0.955 -4.3872 -0.6866 -0.1625 3.2029 2.7698 2.2954 -0.2028 0.0565 5.5916 6.8987 -3.3496 -3.3126 -5.2288 -4.1852 -4.9611 -3.2147 -1.2435 1.1154 0.2587 -0.8868 0.0436 3.4129 2.6189 -0.0273 0.4326 4.7802 -3.8873 7.6981 6.8188 7.1457 1.9782 -3.2138 -3.1417 -0.0604 1.0775 -1.5631 -0.8171 -0.372 -0.6384 0.7299 -1.0692 -1.6813 -1.6506 3.1089 2.4393 -0.8511 -2.4213 -2.5647 4.489 3.1796 -1.5924 -0.8219 -2.3922 5.198 4.5538 -0.8286 -1.0744 -1.8669 -0.2623 -0.5574 0.7114 -0.6685 -0.8681 -2.6686 -0.2535 -3.0485 4.9986 2.6862 -0.1816 -2.9974 6.2671 5.1216 -2.1525 -4.1834 -0.5096 -0.7508 -2.1392 -1.7547 1.8072 -0.0361 -0.9396 0.5933 0.5856 -1.4829 -0.4778 -0.9982 -0.5928 0.8836 -0.9728 -0.5679 -0.5909 0.61 -1.2627 0.5112 0.8013 -0.7307 1.7084 0.2006 -0.8784 0.8955 0.3716 1.5763 0.0149 0.7261 -1.7478 -2.4188 -0.929 -0.3192 1.5386 1.3617 -1.2643 -2.1151 1.0626 -1.6682 2.6541 -1.4659 1.7385 0.2847 2.423 1.3812 1.766 0.2384 1.7677 0.6917 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03309C3E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.6634 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.876 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18340779131348258478 11582403 64 14784880267688683365 12107183 9 17328571827552828866 12156800 1 15623174574191966456 12293681 160 17905295483188367773 12788726 201 18121483666864613027 13140716 1 18412827954145608709 133893 2 17840283838738734703 14363568 33 18196087970071421216 14787075 74 18114747139193896818 14955137 171 18199763598814738207 15064986 96 17977643618794370689 15927050 60 17404307789694487614 18603816 31 12973882633470739352 19319366 153 17328279370492409973 20600515 1 18129400304987489511 21796203 349 17976012995473942371 22907989 373 17983275050525945884 22956985 138 17829050162375940339 23558518 356 17259612652807132039 23559900 14 17824541018742297879 244849 19 17753585109707151383 249999 5 17763467609952530379 283562 15 18337667490833211407 392239 28 18336272296730000554 469060 322 18339093609291258848 5171179 24 18121209038176957515 6677587 24 15149922517514320565 7808743 9 17983569703111069544 9981440 41 17337559299173251367 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 531.93 10.17 6.3 1.54 16.32 9.38 0.08 -11.04 1.49 -5.6 2.48 -0.76 0.34 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1126.246 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 63 40 49 62 60 70 65 32 69 7 23 51 27 58 64 67 26 52 59 39 48 17 33 55 66 56 54 2 41 46 8 42 29 53 21 35 34 37 11 20 61 13 3 19 30 57 38 43 5 50 28 45 44 4 12 16 22 14 31 47 36 68 10 25 15 24 6 9 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 0.33 11 0.06 12 -0.18 13 0.03 14 0.04 15 0.23 16 -0.15 17 -0.15 18 0.66 19 -0.15 2 -0.65 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.57 27 0.06 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.5 5 -0.57 6 -0.55 7 0.14 9 -0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 2 3 18 anion 4 7 8 9 11 hydrophobe 5 1 5 10 14 15 rings 6 13 16 17 21 22 23 rings 6 14 15 19 20 24 25 rings 27 0 0 0 1 1 0 0 1 9