8178 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 8 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 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 5 7 6 9 8 11 10 27 6 12 13 14 15 8 16 17 18 19 10 20 21 22 23 24 25 26 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 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 -1.192 2.3774 -4.7542 5.941 -0.0122 1.199 -2.3622 -3.5826 3.549 4.7695 -5.9326 0.0107 0.0051 1.1755 1.1808 -2.3722 -2.3808 -3.5585 -3.5805 3.5555 3.5671 4.7702 4.7939 -6.7978 -5.969 -5.9797 5.9176 -0.2995 0.3764 0.4111 -0.3354 0.4951 -0.4174 0.5057 -0.3946 -0.4299 0.4703 -0.3818 1.1473 1.1366 -1.0692 -1.0597 1.1341 1.1715 -1.07 -1.0127 -1.059 -1.0951 1.1541 1.0819 0.2855 -1.0501 -0.9621 -0.8432 -0.0191 -0.0185 0.0329 0.0333 -0.0085 -0.0087 0.0029 -0.0097 0.003 -0.0088 0.0011 -0.8899 0.881 -0.8904 0.8803 0.9018 -0.8685 0.8541 -0.9157 0.9014 -0.8689 0.8465 -0.9163 0.039 0.8669 -0.9256 0.8622 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001FF200000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.9337 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12815109 37 18114180839181120269 14123238 8 18410012134725514373 1420 363 18409454691099690051 17834072 33 18272087244353539421 17834076 25 18410575088958065699 187816 3 15719392832575466797 20645477 70 18270965627167875318 20719005 15 18410575084668373156 20767249 13 18260830401416555489 23402539 116 18411414021068118597 366044 4 18334013899841403651 42788 4 18410575088984517413 8209 1 18409166614562884732 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 202.9 14.46 0.76 0.58 0.44 0.01 0 -1.1 -0.12 0 0 0.02 0 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 361.102 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 132.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 8 83 1 93 123 57 21 97 12 64 63 54 81 62 120 109 30 34 40 50 91 29 90 28 124 45 112 111 13 32 39 126 33 3 56 68 100 5 7 125 129 114 99 6 14 25 71 43 110 2 58 113 95 41 18 67 20 79 88 48 15 84 122 128 66 59 23 105 116 127 86 106 72 104 42 108 76 89 52 26 49 53 16 82 101 80 117 98 119 118 70 115 74 69 61 36 55 24 65 46 47 37 51 19 87 9 60 17 78 11 75 103 31 107 35 4 92 96 44 73 27 102 10 22 121 94 77 85 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.56 10 0.28 11 0.28 2 -0.56 27 0.4 3 -0.56 4 -0.68 5 0.28 6 0.28 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 11 0 0 0 0 0 0 0 1 1