12877824 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 16 8 8 8 8 8 8 7 7 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 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 19 20 20 22 22 23 23 24 24 25 25 26 10 11 14 17 38 17 18 21 43 21 10 12 14 13 18 36 13 27 12 15 16 17 28 14 29 30 31 32 33 34 35 19 20 21 37 22 23 24 39 25 40 26 41 26 42 44 1 1 2 1 1 2 2 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 2 1 1 1 2 1 2 1 1 1 1 10 1 8 13 27 1 1 12 8 17 11 28 2 1 13 9 10 14 29 1 1 19 18 21 20 37 2 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 -1.9271 -1.0045 -4.951 -4.7913 1.7827 5.2203 4.3783 -2.497 0.5019 -2.0435 -3.3281 -3.1151 -0.7584 -1.3787 -4.6448 -3.1999 -4.36 1.682 2.8571 2.8776 4.1992 3.586 2.1874 3.6051 2.2064 2.9153 -2.6862 -2.4261 -0.6544 -4.7917 -4.6846 -5.5064 -3.2572 -2.2505 -4.0049 0.5252 2.7156 -5.7711 4.1151 1.6334 4.1534 1.6687 6.0855 2.929 0.0677 -1.2084 1.3627 -0.9011 -2.1015 -0.6526 -2.4054 -0.9876 -1.2937 -1.4665 0.8374 0.3194 -1.9421 -1.3802 0.3905 2.3602 0.161 -1.4329 -0.661 0.7642 -1.3562 1.0378 1.7427 2.3449 3.0498 3.3509 -2.2507 0.9624 -3.0333 -0.6936 0.6724 0.8647 2.7216 2.7088 2.8509 -0.7177 -0.6381 1.2799 0.2685 1.519 2.5788 3.833 -1.0936 4.3684 2.0835 -2.0314 -1.3347 -1.5483 -0.969 1.0295 -0.1334 -0.2164 0.7902 1.0927 1.1272 -0.3115 0.4014 -0.8934 1.7767 1.1963 -1.1249 0.0582 0.6555 0.1248 0.4711 -1.028 0.8115 -1.5145 0.325 -0.838 1.5031 -0.8758 0.38 1.7131 2.8358 1.2938 2.2299 0.7732 0.639 1.6281 1.7464 -1.8664 -1.5817 1.7181 -2.4224 0.8515 0.8918 -1.2174 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00C4800000000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.6449 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.337 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17241038808462554903 10498660 4 18194686105398806384 11545043 162 16732989704025265355 12166972 35 18201714038010816754 12507557 5 18409161112720516699 12616971 3 18272658922181478041 12633257 1 18335143072439037466 12788726 201 17702408189650571585 13583140 156 17894631422773498971 14251764 38 18262515884524431781 14468879 13 17896314903855934377 151778 21 18115882956454084444 15238133 3 18116730525358019780 15295992 7 17675920988812048699 1601671 61 18410579488022603970 17349148 13 18059573551159195186 192875 21 18272364261175328488 21033648 144 18336264651466569940 21033648 29 17313097558168471581 21033650 10 16199893690210707178 21304253 335 18131069303888199872 21475661 188 17895747397058315069 21860390 5 18341335509326711190 21864079 5 18268722777785927104 22749437 52 18410572932979916065 22907989 373 17559406948992844931 23557571 272 15554724486473781323 23559900 14 18340195341138103827 238 59 18199751508360343976 345986 75 17027375018011443514 4409770 3 15462719170159279927 474 4 18409444795299997699 5081480 168 18189921758854996652 508706 21 17896880959007640925 57724786 102 18041574588688536204 5895379 119 17988935431339208376 9971528 1 18342454799648403106 9981440 41 17691390237537483704 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.74 10.55 3.16 1.74 1.8 1.69 0.1 1.94 0.83 -3.34 0.32 1.62 0.15 -1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1044.449 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 9 10 5 27 31 36 16 26 6 14 38 28 18 39 33 32 20 23 2 12 35 22 17 3 24 29 30 34 8 4 19 13 15 11 25 7 21 1 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.45 10 0.44 11 0.23 12 0.36 13 0.28 14 0.58 17 0.66 18 0.57 19 0.27 2 -0.57 20 -0.14 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 36 0.37 38 0.5 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.5 44 0.15 5 -0.57 6 -0.65 7 -0.57 8 -0.59 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 3 6 7 21 anion 6 20 22 23 24 25 26 rings 7 1 8 10 11 12 13 14 rings 26 4 4 0 0 0 0 0 1 2