846 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 9 9 10 11 11 13 13 14 14 15 8 12 27 12 7 20 21 10 25 26 7 8 16 17 12 18 9 10 11 13 14 19 15 22 15 23 24 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 7 4 6 12 18 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 -0.5058 -3.2812 -2.5461 -3.5259 1.4265 -1.1729 -2.6079 -0.166 1.2421 1.9686 1.7628 -2.7887 3.2822 3.0763 3.8359 -0.9314 -1.0643 -2.8661 1.1998 -3.3119 -4.4818 3.8857 3.509 4.8589 0.4698 1.9929 -3.4045 -0.8919 -1.5909 -0.3014 1.7304 -2.2503 1.1662 0.6367 0.081 0.1833 -0.958 1.4478 -0.4366 -0.8296 1.576 0.4374 1.5696 1.9683 0.2328 2.3501 2.1051 1.3793 -1.7085 2.5623 0.5373 -2.3749 -3.0633 -2.279 -1.4488 0.0987 1.8123 -0.1146 -0.2149 -0.435 -0.4418 -0.7766 -0.2922 -0.0356 -0.1196 0.6199 0.416 0.3321 0.6 0.5564 -1.1747 -1.427 -0.3351 0.8088 -0.0733 0.6284 0.4719 0.9509 -0.5146 -0.0105 0.7868 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000034E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.793 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 13758077338276074587 10608611 8 18336540538680506269 10980938 120 18342457058431558756 11471102 22 18334860528189504456 11615757 297 17989488549669136952 12251169 10 18411141312045994117 12382932 28 18412825772133027571 12500047 106 17895467008491850973 12696612 119 18408040732189579772 12932764 1 18339095838263149453 13296908 3 18334577931936244012 13693222 15 18335423512354990539 13705890 14 9007055773275125132 13764800 53 16200159840976291567 14144814 61 18272929436101098500 14289901 80 18261956344310234968 15219456 202 18408605837947428097 15309172 13 17846780706322282239 15375358 24 18260822666338873469 15653759 3 18186801361560723344 15775835 57 18060696208275889212 16945 1 18341615880280437956 17834072 14 18188204416350807087 17844478 74 18259982669636217748 18175812 5 18333730199939433596 18186145 218 17846506954161045064 19049666 15 17899972729548177013 200 152 18200299022670451367 20201158 50 18334574594746629147 20279233 1 18334575715896623661 20361792 2 14418137330888044735 20645477 70 18200304408079522742 21730867 7 18410575080784849560 22169311 14 18187644661156637304 2748010 2 17766546964090877692 3248919 1 17458349662446670805 568465 68 18409453613205168144 69090 78 18335415721875211245 81228 2 17386850508826339085 8809292 202 18041843900433317920 9882013 296 18200879594500316731 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 281.12 6.63 1.82 1.02 0.85 0.23 0.16 -0.69 1.78 -0.12 -0.1 0.51 0.15 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 586.214 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 158.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 98 30 70 108 19 61 68 104 125 121 99 52 109 86 127 38 37 89 63 106 21 129 13 79 93 87 94 128 95 23 92 120 116 39 5 32 71 118 85 43 88 35 17 46 114 124 84 40 55 110 111 24 54 122 42 101 91 2 20 74 77 75 105 7 126 44 103 3 8 10 90 41 34 14 6 83 73 36 115 113 31 12 49 96 131 107 62 4 51 16 53 112 66 60 29 130 100 18 45 81 33 80 76 15 11 25 65 123 27 67 64 9 59 26 117 82 48 119 57 58 69 78 50 28 102 22 47 72 97 56 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.57 10 0.1 11 -0.15 12 0.66 13 -0.15 14 -0.15 15 -0.15 19 0.15 2 -0.65 20 0.36 21 0.36 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 27 0.5 3 -0.57 4 -0.99 5 -0.9 6 0.06 7 0.33 8 0.42 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 3 2 3 12 anion 6 9 10 11 13 14 15 rings 15 1 0 1 0 0 0 0 1 7