52103792 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 1 1 2 2 3 3 4 5 5 6 6 7 8 8 9 10 10 10 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 26 26 27 27 29 29 29 30 30 31 20 28 8 12 9 19 32 21 28 28 32 33 9 13 11 11 15 16 34 14 35 36 15 37 17 18 38 22 39 23 40 24 41 29 42 43 21 26 27 32 33 25 44 25 45 48 30 46 31 47 49 50 51 31 52 53 1 1 1 1 1 1 1 1 2 1 2 3 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 -1 28 32 4 22 3 1 16 10 39 22 32 33 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 -6.0677 4.6805 3.6698 -3.3359 -5.8237 -3.7967 -0.2997 3.3402 2.8328 0.5911 1.4583 5.3078 2.4729 6.7214 1.0983 -0.8563 7.7466 7.0104 3.6598 -7.5156 -7.183 -1.5527 9.0607 8.3243 9.3496 -8.8497 -8.2244 -5.1484 4.6593 -9.8611 -9.5548 -3.0544 -0.8596 1.056 5.2922 4.7712 2.8529 0.4347 -1.3788 7.5339 6.2196 3.9315 2.6679 9.859 8.549 -9.0964 -7.9964 10.3727 4.6817 4.4075 5.6639 -10.9004 -10.3547 -1.919 -0.9359 1.6306 1.5514 0.6207 -0.5943 0.5087 -0.7034 0.5842 -0.2546 0.8086 -1.482 -1.7667 -0.9842 -1.5422 -0.0177 -1.7036 0.1983 2.703 -1.0001 0.3438 0.2916 -1.2405 0.6616 -0.0578 -1.4373 1.2814 -0.4892 3.7522 -0.4889 0.8532 0.4158 0.4123 1.8073 -2.5767 -1.2013 -2.7764 -2.3813 -0.1381 -2.6252 0.7693 2.3226 3.1637 -1.8003 1.583 -2.4836 2.3325 0.303 4.5892 4.1332 3.3217 -0.8062 1.5766 0.1741 -0.8896 -1.2358 0.9187 -0.2043 0.0377 2.791 -0.8162 -0.99 -0.6611 -0.9125 0.2692 -0.5649 0.3414 -0.4872 -0.5798 -0.2726 1.0225 -0.2954 -0.006 -0.2007 0.5322 -0.2055 1.0895 0.4754 0.0229 -0.3723 -0.0168 -0.7334 -0.1495 -0.3446 0.4848 1.7791 -1.066 0.2033 1.1859 -0.4355 -0.2928 -1.527 -0.8079 1.502 0.6963 -0.239 -0.684 1.6187 0.1748 -0.5254 0.5271 -0.0298 -1.7286 -0.802 -0.1304 -0.4769 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031B0A7000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.3781 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17775564238890943798 10162869 55 18411417323766145943 10165383 225 12391509785289988892 106641 1 18342173376263891498 10670039 82 14345787228524734903 10674148 151 18333169458580228563 11146851 88 18201718461695353471 11408170 108 16226599681737442786 11719270 70 18343585135465529326 12741549 16 17603581924662584300 13811026 1 18260550047627074561 14040221 8 18333737883636491469 14118638 360 10663831762211976279 14150022 121 13901918769706530811 14251764 46 18333449837807807607 15065858 18 18342735204782650631 15183329 4 12829484857520566831 15347591 1 17970918987897753006 15510794 2 18201721730197549879 15840311 113 17989203772938963080 15849732 13 18272368664423999270 16120349 18 17458350767065675780 16664035 7 18343581824151674400 16728433 110 17989484139655589441 18335252 98 16988847150830965702 21781055 127 15140956215133167493 21792934 111 18413384345631357897 232437 2 18272088288379135247 23559900 14 15936986240058355628 249057 3 18187083970456415815 335352 9 15213023751867268042 4073 2 18041286582000192963 4149490 64 18263369242991365843 4325135 7 16056876927494473530 44426699 60 18270961366491681136 59682541 35 17560797744933819090 6126387 218 18343864399271891491 67123 10 18343300357669140335 9663363 56 17748825212448472878 99344 41 18410293605946114119 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 650.42 34.82 2.26 1.22 24.52 1.67 -0.64 -6.28 -1.04 -2.85 0.52 -0.86 0.28 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1401.655 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.9 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 57 29 19 60 36 53 59 23 16 15 33 61 18 31 38 44 45 11 22 49 58 52 25 9 41 34 37 56 54 32 48 30 35 5 55 50 3 46 42 27 24 10 40 51 6 7 17 28 47 39 43 8 26 12 14 21 20 13 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.08 10 0.03 11 -0.15 12 0.42 13 -0.15 14 -0.14 15 -0.15 16 -0.18 17 -0.15 18 -0.15 19 0.28 2 -0.36 20 0.04 21 0.23 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.5 3 -0.36 30 -0.15 31 -0.15 32 0.3 33 0.49 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.86 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 52 0.15 53 0.15 6 -0.58 7 -0.56 8 0.08 9 0.08 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 8 1 2 acceptor 1 3 acceptor 1 7 acceptor 3 5 6 28 cation 5 1 5 20 21 28 rings 6 14 17 18 23 24 25 rings 6 20 21 26 27 30 31 rings 6 8 9 10 11 13 15 rings 33 0 0 0 2 1 1 0 1 1