81263 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 8 29 3 5 6 12 4 13 14 7 15 16 8 17 18 19 20 21 9 22 23 24 25 10 11 26 27 28 30 31 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 1 1 2 3 5 6 12 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 2.9862 1.7777 0.4779 -0.6877 2.2552 2.8749 -1.9532 2.5886 -3.115 -2.9314 -4.2731 1.5805 0.6597 0.1864 -0.8818 -0.4155 3.1496 1.5183 3.8092 3.075 2.5785 -2.2155 -1.7493 1.7197 3.4136 -2.22 -3.8722 -2.5616 3.192 -4.4102 -5.1107 -2.4245 1.1394 1.2308 0.442 -0.2996 1.9716 0.5858 -1.123 -0.2092 -1.6948 0.3815 1.5969 0.8817 2.286 0.7921 -0.616 -0.2613 -0.8381 1.9189 1.6325 3.0249 1.6486 0.2433 -1.228 -0.6803 -1.9371 -2.2044 -2.1114 -2.93 1.4531 -0.1927 -0.0838 0.4681 -0.3555 0.2502 0.7397 -0.2044 -0.6025 -0.4992 -0.0555 0.0651 0.2777 1.4472 -1.3795 -0.438 1.2713 0.3121 1.377 1.3478 0.3643 -1.2257 -0.2577 -0.6796 -1.625 -1.1548 -1.064 0.8603 0.3004 -0.8774 -0.8886 0.1788 0.6594 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00013D6F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.7636 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.607 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12346645 6 18412261770187198244 12841375 25 18267587910224766862 12932764 1 17530673295517691393 13296908 3 18259982686858063889 14252887 29 18187933914577668577 14325111 11 18337952389320596673 14350558 41 18410577292313302836 17834074 16 18410014359740308179 18186145 218 17821725027170057497 20201158 50 18409446985817682266 20279233 1 18040988579387505065 20645477 70 18408594864606758319 20711985 365 18267867190178108273 20871998 22 18266735792960585504 23557571 272 17313374626086880277 3248919 1 18339910606565636081 58051976 378 18337105790841782980 581208 293 18339073890917067168 7364860 26 18412825811215319392 81539 233 18189333631824748380 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.51 7.2 2.08 0.77 4.61 0.93 0.01 1.12 0.23 -2.02 -0.16 -0.12 -0.03 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 399.768 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 142 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 113 44 66 46 64 110 108 56 58 33 69 55 79 112 115 25 78 75 28 81 94 63 27 18 12 5 17 99 105 116 47 36 57 62 7 86 53 77 37 103 8 82 22 98 39 40 107 19 29 111 51 49 87 9 65 50 23 96 85 59 52 104 4 54 89 26 83 48 73 106 41 67 68 60 11 95 45 88 114 38 80 74 32 101 100 90 91 14 93 97 13 16 20 31 70 71 24 21 61 76 34 118 92 102 72 3 43 35 30 84 42 117 2 10 109 15 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.68 10 0.14 11 -0.3 29 0.4 30 0.15 31 0.15 7 0.14 8 0.28 9 -0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 6 hydrophobe 3 2 3 5 hydrophobe 3 4 7 9 hydrophobe 11 1 1 0 0 0 0 0 1 1