47825014 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 17 8 8 7 7 7 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 22 22 23 23 24 24 25 21 12 13 10 11 13 12 14 35 15 19 46 8 9 12 26 10 27 28 11 29 30 31 32 33 34 15 16 36 37 38 39 17 40 41 18 42 43 20 44 45 21 22 47 48 49 23 24 50 25 51 25 52 53 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 45 46 47 48 49 50 51 52 53 -5.7497 3.0592 -1.3866 0.0011 4.6841 -3.6022 2.3702 2.1159 1.0789 1.2306 0.2114 3.3869 -1.2384 5.847 -2.456 6.3202 6.703 7.2137 -4.9183 7.564 -5.9928 -5.151 -7.3 -6.4583 -7.5329 2.7849 3.0586 1.6146 0.4965 1.3 1.0042 1.7466 0.6688 -0.7325 4.8435 6.6303 5.6024 -2.4363 -2.4356 7.1837 5.5301 5.8374 7.4777 8.1008 6.4501 -3.4707 8.3469 6.6879 7.9286 -4.347 -8.1485 -6.6403 -8.5507 2.78 -1.8244 1.8968 0.0397 -1.3565 0.643 -1.1145 0.3962 -1.9188 0.8305 -1.4069 -1.4797 0.6755 -1.6273 -0.2117 -0.3784 0.7312 1.9702 0.1925 3.0881 1.079 -1.1753 0.5978 -1.6567 -0.7701 -1.385 0.955 0.6704 -1.8459 -2.9818 1.8978 0.6896 -1.5945 -1.9555 -1.05 -2.0083 -2.4123 -0.7618 -0.8978 -0.6368 -0.0188 1.0143 0.3676 1.7136 2.3292 1.6427 2.7721 3.392 3.9633 -1.903 1.2751 -2.7216 -1.145 -0.1648 1.0313 -0.0671 0.0784 -0.5688 0.0181 -1.1433 -1.1289 -0.9621 0.038 0.1887 -0.1012 0.0259 0.2451 0.0865 0.9792 -0.0002 0.7349 0.0859 -0.2343 0.0137 0.2296 0.0853 0.301 0.2291 -2.1239 -1.0974 -2.0663 -1.8901 -0.809 -0.0522 0.9946 1.1647 0.185 -1.5241 -0.4185 0.9687 1.0335 -0.7669 1.6032 1.6498 -0.6106 -0.6864 1.3255 1.4349 -0.0969 -0.931 -0.8161 0.3125 0.2886 0.0305 0.4125 0.2847 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02D9C07600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.6774 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.594 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18412261757154525258 10835480 77 18341327782860295845 10939801 23 18411698815759584926 11315181 36 18202284694042720449 11719270 70 18342739594017947638 12236239 1 18260551078261067471 125118 31 18341049631977321264 12516196 113 18272653420228183665 12592606 108 8430326740493545336 13533116 47 17459185193185848770 13899415 154 17132113550611339392 14170010 4 18187367640646555788 14251732 16 18411699880905887776 14251764 18 18186239541268058039 1454969 45 18273214213923458246 14565420 104 18259979384661625954 14849402 71 18342740770691436704 15183329 4 13695872497698977754 15419008 91 18041265600188225293 15840311 113 18408044035673538836 16120349 18 18410569617249339244 17093844 174 18186520978544858089 20567600 234 18409163329762300676 21130935 74 18262238824267634299 21521721 280 18131634495445693634 22224240 67 18333448746643618906 23559900 14 18413102875761783857 24771293 8 18260832605115171636 28498 318 8646777690047297602 3004659 81 18187369805246795287 3014965 18 8718830886286738088 34797466 226 17846505829301483772 4073 2 18333735732068729915 4214541 1 18337676318161830701 4340502 62 17603584115269776346 444735 82 18335423487124010684 4625314 4 18342177739634263710 504579 68 10447636956344571393 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 489.68 24.52 2.64 0.87 0.02 1.42 0.07 9.11 -3.87 -2.39 0.1 -0.81 -0.16 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 986.994 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 285.3 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 66 58 36 99 45 18 120 122 55 80 104 123 27 71 84 20 113 69 60 33 54 114 4 79 101 81 37 117 53 106 107 115 42 25 86 92 116 57 30 43 64 14 91 121 12 105 119 6 103 82 52 7 50 88 63 16 41 95 49 85 38 56 77 15 65 21 98 35 59 67 93 34 89 19 87 3 94 51 83 96 72 75 97 61 44 5 102 9 118 76 46 100 24 26 48 39 22 90 112 31 109 70 62 68 17 13 2 10 29 73 74 111 28 40 8 23 32 11 110 47 108 78 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.18 10 0.3 11 0.3 12 0.57 13 0.57 14 0.3 15 0.43 19 0.1 2 -0.57 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 35 0.37 4 -0.66 46 0.4 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.87 7 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 5 donor 1 6 cation 1 6 donor 6 19 21 22 23 24 25 rings 6 4 7 8 9 10 11 rings 25 0 0 0 0 0 0 0 1 2