54273315 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 17 16 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 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 6 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 18 20 21 22 22 23 24 24 25 25 26 26 27 27 28 28 28 29 30 31 31 32 32 33 29 11 15 19 59 19 7 8 9 10 11 14 13 19 34 12 35 36 16 17 15 24 22 26 27 37 38 39 28 40 41 25 20 42 21 43 20 21 23 44 45 23 46 48 29 47 30 49 31 50 32 51 52 53 54 30 55 33 56 33 57 58 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 7 5 13 19 34 3 1 22 11 46 23 18 48 3 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 -9.706 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1.734 -0.5494 0.0079 0.9573 -0.7549 1.7776 0.0558 -1.2483 -2.9959 -0.1274 1.1186 0.3205 -0.9837 -0.1994 1.4922 -1.1009 -2.0051 0.869 2.2607 2.0768 -1.9333 -1.87 2.3065 -1.7669 2.7207 -1.3683 -1.0316 -1.7218 2.0087 2.7471 0.4579 -1.875 -3.0345 -3.9413 -2.922 1.6001 0.9284 -1.3914 0.0053 -0.2647 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033C252300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.232 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.726 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10951579 204 17532094882627649277 10952577 141 17536892327593092196 11181472 205 17916318164671851761 11443803 9 16845008022875331792 11607047 191 17558530643491816552 11828532 37 17023480706454501746 12133447 93 16806162152221363029 12522641 33 18409450328130101770 12728209 76 17095526192678961405 13533116 47 18202567259086718450 13782708 43 18260552186848160327 13835254 42 18340208496897829152 14118638 360 18130795542019320353 14251764 18 16558753425604356945 14400156 350 17895764036268535932 14400156 413 18412256242296178888 15082195 135 17822874034328183012 15119646 104 17989487385749096851 15183329 4 16558753416950962785 15352257 5 18410016533432188107 15510794 2 18260550035470166819 1577012 14 17060348414103251257 19315958 150 18408890663505032051 20157964 124 18411703201448474504 20721686 124 18333731330608362410 21033650 10 16299520361499373149 21360442 33 18263361395960152162 220451 1 17561362906948105597 22061861 79 18335422326912686599 23081809 10 17632303354523084585 23516275 137 16772420419991290974 23522609 53 17488204688991809737 24771750 20 17610074720744203333 3044373 193 17894634768605509828 34797466 226 18114181951393351885 4073 2 18339366382543421323 4093350 32 18335984246306143416 4149490 64 18408039624267801090 4340502 62 18130785690329037866 4403749 210 17907579478461876112 44317340 157 18335420162127830718 46194498 28 17749399173363588030 513532 50 17749108873110175242 57359948 33 17748832908243956134 6441014 3 17328585021392370234 9962374 69 18341886369153662430 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 663.14 26.82 3.29 1.82 42.53 2.13 -0.44 -1.3 -0.34 -12.54 -0.62 2.13 -0.05 2.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1415.657 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 371.4 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 59 34 36 23 30 64 24 63 46 53 42 71 32 19 31 57 43 40 35 49 16 48 69 52 22 33 54 50 14 62 60 44 41 68 65 15 61 66 55 12 25 58 45 47 17 67 28 38 27 18 26 10 37 6 4 51 56 13 5 39 70 8 20 21 11 29 9 3 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.18 10 0.33 11 0.33 12 -0.14 14 0.51 15 0.04 16 -0.15 17 -0.15 18 0.03 19 0.66 2 -0.08 20 -0.15 21 -0.15 22 -0.11 23 -0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 0.18 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.5 6 -0.18 7 0.43 8 0.51 9 0.1 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 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 19 anion 5 2 6 10 11 15 rings 6 10 15 24 25 29 30 rings 6 12 26 27 31 32 33 rings 6 9 16 17 18 20 21 rings 33 1 0 1 1 0 1 0 1 1