31285 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 2 3 10 11 4 12 13 5 14 15 6 16 17 7 18 19 8 20 21 22 23 24 9 25 26 27 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 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 -1.235 -0.0098 -2.5278 1.3173 -3.7509 2.5791 -5.0345 3.8469 4.8147 -1.2653 -1.1495 -0.0914 0.0047 -2.6239 -2.4832 1.3169 1.3628 -3.6515 -3.8148 2.5512 2.5736 -5.0156 -5.8963 -5.1808 3.9852 5.7127 4.7308 0.4285 -0.4849 -0.359 0.2575 0.5569 -0.5983 -0.2168 0.1914 0.2247 0.9182 1.2195 -1.2741 -0.9839 -1.1365 -0.8674 0.7222 1.0825 1.345 1.05 -1.1078 -1.3827 -0.6941 0.457 -0.9945 0.753 0.8093 -0.3246 0.1737 0.0945 -0.051 0.29 -0.0111 0.1365 -0.2666 0.2783 -0.6443 1.1544 -0.581 0.852 -0.8824 0.7166 -1.0219 1.2848 -0.4335 -0.7666 0.9658 -0.8346 0.9029 -1.2515 -0.2322 0.4897 1.1986 -0.477 -1.5754 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A3500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -2.1667 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 17240483602255767714 114248 4 18342457053740959073 14123238 8 17966969430677507015 17834072 33 18260548978164146919 17834076 25 17967533475947809070 18342897 14 13551189987308421999 20645477 70 18341614746631313014 20719005 15 18202001027414149298 20767249 213 16732987552547343204 20828058 21 17846498118943753825 20828058 44 8502366737454187129 21119208 17 17775284967110727148 21293036 1 18410855456044217128 22485316 2 14056719054070785777 23402539 116 10953738932735697923 366044 4 18409166618916368106 42 15 10735879469334992972 42788 4 16588023511139857661 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 185.22 11.03 0.77 0.7 1.16 0.01 -0.03 -0.58 -1.82 0.06 0.01 -0.23 -0.01 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 323.714 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 122.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 106 53 111 79 37 6 89 36 30 96 48 76 52 109 4 83 108 23 58 69 35 102 43 104 11 60 91 27 92 8 85 75 33 32 61 88 19 107 100 7 95 22 99 68 49 82 10 45 63 12 103 78 110 21 87 24 81 105 16 14 40 3 94 15 34 84 20 29 70 64 46 17 97 98 101 26 28 39 71 86 90 38 57 13 67 51 93 54 50 9 65 41 18 77 56 59 74 72 73 2 80 5 42 66 44 55 31 25 47 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 25 0.15 26 0.15 27 0.15 6 0.14 8 -0.29 9 -0.3 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 2 1 7 hydrophobe 1 9 hydrophobe 9 0 0 0 0 0 0 0 1 1