70698743 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 54 8 8 8 8 6 6 6 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 13 13 14 14 14 15 16 16 16 17 17 18 18 19 19 19 21 21 22 22 23 23 24 8 50 14 53 20 54 20 6 9 25 26 10 27 28 8 13 29 30 17 31 20 32 33 12 34 12 15 35 36 37 15 38 16 18 39 40 19 41 42 21 43 22 44 45 46 47 23 48 24 49 24 51 52 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 8 1 7 17 31 3 1 14 2 16 18 39 3 1 10 6 34 12 11 37 1 1 13 7 38 15 11 40 1 1 17 8 43 21 48 23 2 1 18 14 44 22 49 24 2 1 23 21 51 24 22 52 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 -2.4 5.5352 0.0649 -0.3565 -3.013 -3.6868 -1.7106 -1.9764 -1.8413 -4.915 -3.7126 -4.9028 -2.922 5.2045 -3.8113 6.4707 -0.8471 4.5462 7.2079 -0.6593 0.3842 3.2797 1.404 2.6573 -2.6675 -3.7602 -2.9589 -3.9892 -1.275 -0.9485 -2.817 -2.1929 -1.487 -5.858 -3.632 -2.7902 -5.8566 -3.0829 4.5232 -4.6543 6.2145 7.1643 -1.0913 5.1474 7.5523 8.0851 6.5613 0.6436 2.6947 -2.7157 1.1128 3.2838 4.7046 0.8549 -3.084 1.3438 2.9095 1.6035 2.8389 1.6613 -2.3168 -1.9135 3.4625 1.1452 -0.6493 0.14 -2.8792 0.0282 -2.1389 -0.831 -1.3155 0.1542 -0.9345 2.5377 -1.0036 -0.2182 -0.4415 -0.0988 2.5085 3.6231 0.865 1.9841 -1.4874 -3.1086 -1.2125 3.7767 4.3514 1.6364 -0.4626 -0.2378 -0.1315 -3.9518 -0.4063 -2.6399 -1.8387 -0.3981 -1.1128 0.578 0.0461 -1.5808 -1.3626 -1.1898 -0.6331 -2.8072 -0.2764 0.316 1.84 2.3424 -1.7685 1.375 -1.4317 0.3817 0.5902 -0.1271 0.3981 -1.0625 -0.1725 0.5628 1.9265 1.4518 1.0871 0.9374 1.7661 0.8451 -1.8622 -0.4083 2.1742 -0.3445 -1.4292 -0.6495 -2.2897 -1.9504 1.5781 0.7676 -0.2958 -1.132 0.964 0.4173 -1.0929 -1.1622 0.361 0.3381 3.0067 1.5174 1.9021 1.0162 1.6785 2.2354 0.4962 0.1128 -2.9051 -1.2104 2.5169 2.0693 2.9468 -0.3933 0.1649 -2.6459 -3.3263 -2.7391 1.4757 -1.5571 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436C6F700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.7503 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.729 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 13551180104805107919 10838868 229 17828478073349928866 10838868 49 18261661584994208746 11112241 14 17203335447108862049 11387372 6 17824542959893728322 12035758 1 18268733691830453377 12422481 6 18131071575841736920 12838863 1 18410005560006686823 13034934 17 18059868246160994951 14114207 22 15937802996804002585 144659 39 18201995483212861346 14904385 31 17489590074022465928 14950920 106 18114742754343199354 1768 210 14836116680719935754 17780758 139 18040994051244710962 21033648 29 17631473235934278235 238918 7 18200608985854350999 2838139 119 14261087462723252746 3459 110 18059570360325450776 445580 42 18334292084909653533 4742675 86 16988010379500660192 60111433 81 15959191560055030792 9981440 41 18058434431554044750 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 14.02 3.81 2.3 26.55 1.34 -0.38 -1.64 11.88 -5.51 -0.17 1.16 -1.16 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 900.742 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.9 Conformer RMSD 7 2012.11.26 1.6 Diverse Conformer ID List 6 2012.11.26 2 34 85 75 44 104 87 96 88 6 72 56 29 41 61 46 7 23 101 51 81 3 52 69 33 77 47 22 35 62 105 17 58 5 27 54 86 92 14 1 55 25 102 20 67 68 37 78 42 9 93 12 21 90 63 70 103 95 30 94 39 11 83 28 24 91 45 59 19 66 18 73 74 36 8 100 26 38 50 31 43 32 13 16 49 84 79 40 48 99 4 65 57 82 64 89 76 97 71 80 53 98 15 10 60 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.68 10 -0.29 11 0.28 12 -0.29 13 -0.29 14 0.42 15 -0.29 17 -0.29 18 -0.29 2 -0.68 20 0.66 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.65 34 0.15 37 0.15 38 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 48 0.15 49 0.15 50 0.4 51 0.15 52 0.15 53 0.4 54 0.5 6 0.14 7 0.14 8 0.42 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 20 anion 4 5 6 9 10 hydrophobe 24 2 0 2 5 5 0 0 1 1