44119678 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 35 8 8 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 17 20 53 20 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 18 45 46 19 47 20 48 49 50 51 52 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 1 15 19 47 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 -9.8487 10.6852 9.686 -0.6242 -1.9506 0.6471 -3.1798 1.9365 -4.4739 3.2085 -5.7042 4.4979 -6.9951 5.7688 -8.2664 7.061 -9.5871 8.3125 -10.7746 9.6009 -0.6181 -0.5849 -2.0064 -1.9585 0.6341 0.6392 -3.135 -3.1718 1.9497 1.94 -4.5256 -4.4698 3.2127 3.188 -5.7238 -5.6429 4.4946 4.518 -6.9677 -7.0248 5.7573 5.7617 -8.2897 -8.1819 7.0738 7.0768 -9.5723 8.3112 8.31 -10.8417 -11.7178 -10.6904 11.5244 -1.6102 -0.639 1.335 0.316 -0.3918 -0.4944 0.4767 0.2898 -0.2872 -0.5196 0.5903 0.2722 -0.1641 -0.5386 0.6671 0.2429 -0.0201 -0.5934 0.9074 0.1612 0.6277 1.2381 -1.3041 -0.7095 -0.8325 -1.3957 1.3788 0.8041 0.6302 1.19 -1.1791 -0.6321 -1.412 -0.8727 0.9169 1.4926 1.1641 0.626 -0.4907 -1.0712 -0.8767 -1.44 0.9848 1.5856 0.5897 1.1422 -0.3794 -0.9272 -1.4741 1.2356 0.4107 1.7999 -0.1587 -0.7458 0.1325 -0.3762 -0.1552 0.1388 0.1215 -0.1357 -0.1351 0.154 0.1443 -0.089 -0.0894 0.2369 0.1886 0.0125 -0.0742 0.3701 0.1991 0.1456 -0.0432 -1.2075 0.4389 -0.4678 1.1887 1.165 -0.5033 0.4862 -1.1823 -1.1778 0.4918 -0.4822 1.1952 -0.4935 1.1827 -1.1356 0.5313 0.5491 -1.1275 1.284 -0.3764 1.2322 -0.4367 -1.0386 0.6079 -1.1149 0.5541 1.4039 1.2428 -0.4532 -0.8978 0.3993 0.7746 -0.0333 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A1367E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.208 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 26.377 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14251764 46 18410575084673641426 14251920 1 18410575076073144330 14344974 52 18059852913354510632 15061470 23 18412824676869479017 15510794 2 18131637780927117070 155225 1 18408324411349845188 21362267 2 17677041460329461276 21362267 20 18410854386931274563 21362267 313 18189892015789798640 232437 2 18412544310210179699 23521765 1 18341894086539083778 23528940 14 18200876293195967463 23581129 1 18409449180461275504 33684 2 18410575080368111618 59521270 166 17749102276599577863 67123 10 18410856563934756871 8209 1 18410575080373386376 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 405.79 48.34 1.05 0.68 15.32 0.18 0.02 0.3 1.26 -1.47 0.12 -0.36 0.04 -1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 728.109 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 262.2 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 78 4 38 52 3 27 73 70 26 117 87 83 72 60 80 28 69 34 89 22 40 102 95 94 97 19 17 8 56 21 74 85 92 46 64 55 24 23 61 25 18 110 93 62 45 31 81 107 90 33 16 50 53 112 13 66 65 67 11 103 105 57 29 20 111 36 100 37 115 10 82 42 84 5 47 86 54 32 71 77 15 96 9 2 12 51 98 99 14 116 91 104 35 49 109 41 58 44 118 88 119 68 39 59 108 114 48 113 30 101 106 79 6 75 63 43 7 76 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.23 17 0.23 18 0.06 2 -0.65 20 0.66 3 -0.57 53 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 3 1 17 19 hydrophobe 3 2 3 20 anion 20 1 0 1 0 0 0 0 1 1