4141306 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 16 16 8 8 8 7 7 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 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 12 13 13 14 15 15 15 18 18 18 19 19 19 20 20 20 8 16 15 16 17 21 37 21 9 17 27 10 16 10 11 11 13 14 22 17 19 23 24 14 25 26 18 28 29 20 30 31 21 32 33 34 35 36 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 2.2032 5.2147 -2.8988 -7.8809 -7.267 -2.1778 3.3759 1.2011 -0.7676 2.0106 -0.2005 -4.5351 -0.0021 1.3928 6.1849 3.5894 -3.1117 7.6769 -5.5464 8.5049 -6.9665 -0.7509 -4.6706 -4.6715 -0.4645 1.9963 -2.5348 5.9294 5.9323 7.9422 7.9443 -5.4112 -5.4104 8.2922 9.5726 8.2944 -8.8 -1.9162 -1.5634 -1.2818 -1.1726 1.0155 0.9553 0.3808 -0.5132 0.8395 0.6268 -0.4273 0.4593 1.9892 1.8965 -0.0332 -0.9143 -0.0729 -0.3467 -0.6803 0.93 -0.171 -1.3546 1.088 1.0942 2.9729 2.7998 1.9085 0.5532 0.5584 -0.939 -0.9379 -1.3059 -1.3032 1.5347 0.6891 1.5354 -0.8296 -0.009 -0.0045 0.0103 0.0185 -0.0242 0.0024 -0.0014 -0.0046 0.0005 -0.0003 -0.0044 0.003 0.0051 0.0047 0.0019 -0.0052 -0.0005 0.0034 -0.0004 0.0049 -0.0003 -0.0092 0.8913 -0.8807 0.0092 0.0083 0.0037 0.8914 -0.8849 0.8876 -0.8809 0.8894 -0.8919 0.8923 0.006 -0.8826 0.0136 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003F30FA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.5597 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.801 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 17775563161022593626 10968037 39 18410573981236467463 11315181 36 18202004318340338769 12236239 1 18060701693729627161 12516196 113 18343863307854514408 12838862 33 18338218423573399582 13685833 64 18410857650909772363 13862211 1 18409167671272896442 13968360 50 15285351800227584098 14123256 10 18410011035925991166 14170010 4 18410291436955552272 14251764 18 18343021086020870811 14251764 46 17458344139393041035 15461852 350 16200141085603397773 15849732 13 18131632287636941726 16087824 20 18338235943732184229 16120349 18 18340483465114487548 18006028 8 18201718448705028001 18335252 114 8934997045054984786 18335252 98 18342740694294089446 20238998 120 18408039602498071932 21049683 271 18409450314977174884 21095086 128 16559033775320657422 21150785 3 16950001435049090950 21267235 1 18412548695171218478 22224240 67 17060333029045392390 232437 2 18410293605977359674 23559900 14 18337105769772998521 23622692 88 15913321399131827453 3004659 81 18186519908227556801 3009799 131 17821728330047335384 335352 9 18410574015432727775 34797466 226 17418377996157895068 4073 2 17968944217838205899 4325135 7 18408324385204982102 4463277 17 18411981338950668500 465052 167 18343024389288811967 5104073 3 18127403459365376314 5486654 2 18410578388389994726 59682541 35 18412261770487580202 8209 1 18410573985151457646 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 412.3 22.39 1.73 0.6 5.48 0.12 0 -2.19 -0.02 -0.72 0 -0.11 -0.01 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 832.687 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 85 37 90 51 108 83 11 28 53 52 93 115 86 105 20 39 120 84 8 59 101 27 24 127 38 102 114 9 123 71 82 31 50 41 72 116 103 106 3 88 70 15 54 21 113 75 35 16 119 66 58 94 25 124 92 69 77 17 57 42 78 95 29 62 10 32 111 73 2 60 13 22 87 81 7 30 4 97 19 98 34 63 64 109 91 117 56 65 47 45 79 6 36 100 61 49 122 14 74 121 48 107 46 43 89 68 125 99 112 40 118 18 110 23 55 76 104 26 67 126 5 33 80 12 96 44 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.08 10 0.23 11 -0.15 12 0.06 13 -0.15 14 -0.15 15 0.23 16 0.43 17 0.57 19 0.06 2 -0.29 21 0.66 22 0.15 25 0.15 26 0.15 27 0.37 3 -0.57 37 0.5 4 -0.65 5 -0.57 6 -0.55 7 -0.57 8 0.04 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 3 4 5 21 anion 5 1 7 8 10 16 rings 6 8 9 10 11 13 14 rings 21 0 0 0 0 0 0 0 1 2