67927894 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 55 56 57 58 59 60 61 62 16 8 7 7 7 6 6 6 6 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 24 26 26 26 27 27 27 28 28 28 29 29 29 13 14 25 6 8 9 7 11 12 25 26 55 7 10 30 31 32 13 15 14 16 33 34 35 20 37 38 19 36 39 18 21 17 40 23 41 22 25 22 42 43 44 45 46 47 48 24 49 50 24 51 52 27 53 54 28 56 57 29 58 59 60 61 62 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 3 7 10 30 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 55 56 57 58 59 60 61 62 -2.5203 2.8221 -1.9364 -0.1236 3.9013 -1.6242 -0.2866 -0.8491 -3.3045 -1.6148 1.2865 -0.925 -0.9959 -3.6947 0.4126 -4.3319 1.481 0.0838 -0.8163 1.8293 -5.0527 1.3173 -5.6798 -6.0407 2.7623 5.245 5.8961 6.0264 6.7324 -2.4025 -0.1682 0.5602 -0.8004 -2.5293 -1.5117 -1.9858 1.8818 1.4468 -0.7037 0.5447 -4.1367 -0.0283 -1.5954 -0.9629 0.1409 2.8966 1.7744 1.3735 -5.3556 2.1069 -6.4437 -7.0864 5.8245 5.2159 3.8166 6.8902 5.3099 6.5892 5.0368 6.1777 6.816 7.742 -2.4239 -0.7465 -0.0459 3.1933 -1.858 1.2878 1.7445 -0.9237 -0.3772 1.2196 3.5582 3.8388 -2.0514 -1.4507 -0.7341 0.3219 -1.6062 -2.9229 5.3519 3.1263 -1.7796 -2.6998 -0.0122 -1.062 -1.3716 -1.6845 -0.4028 -0.375 0.8857 1.9897 1.3983 1.4582 0.63 0.7956 2.2305 3.6162 3.0909 4.6311 3.4924 -0.1183 1.1628 -3.7911 5.8096 5.7137 5.7265 3.3777 2.0479 3.6497 -2.6009 -3.4218 0.5533 -1.3238 -2.5596 -1.6729 -2.3077 -0.3097 0.4642 -1.2517 -0.4209 1.7811 0.8857 0.9511 1.6537 -2.1215 -0.2619 -0.2477 -0.3962 -0.7918 -0.1964 -0.0222 -0.0922 -2.3172 -0.1028 0.7932 0.8097 0.7326 -0.6275 -0.7627 -0.4008 1.0383 0.7106 1.249 0.8918 0.4357 -0.6049 0.2259 -1.048 -0.8994 -0.3902 1.1344 1.6084 -0.4822 0.838 -0.8021 -2.7407 -2.7395 -2.7285 0.6387 -0.8986 -0.2536 1.8089 -1.5053 -1.4196 1.6848 1.3308 -0.313 1.0855 1.2871 1.4214 2.0934 1.5382 0.6194 -1.1306 0.3543 -0.587 -1.9943 0.5091 -0.8438 -0.7194 1.4755 1.6027 1.3101 2.6997 1.1905 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C7F5600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.6036 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.626 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18266165137324703930 10670039 82 18265633013506204788 10930396 42 18191000465903959296 11445158 3 15265672642350825484 11646440 116 18336277790008996379 12035758 1 18338236067362440098 12166972 35 17822017488958026646 12236239 1 14908185239677617978 12293681 160 18188485753872577675 12516196 113 18411984654676289007 12788726 201 18263364681351034051 12838862 33 17967801740317709287 13402501 40 18410006667696324944 14040221 97 17970067962653070500 14725015 67 18339630179993605864 14787075 74 18334298647335124815 14790565 3 17258498842970204169 14840074 17 17632292406715003868 150020 26 17908142427782379304 15131766 46 16701442581479714938 15230672 131 17471865070510628636 15927050 60 17764594613502360252 15968369 153 18059850680083091784 17980427 23 17559976384389172795 1813 80 17845391993546397127 20642791 13 18269840817597020388 21703447 108 18197215841854101326 23558518 356 17831036631942233071 23559900 14 18041282170809875495 24771293 8 18202566215151105192 283562 15 18263087612952642595 3298306 158 17978524352924485085 354706 132 18048049480522648388 392239 28 18409453561602237336 469060 322 17969796189263435332 5171179 24 17977676621012278115 532947 4 18267304416470917673 6004065 56 18341045332678017815 7226269 152 18260272936237000746 7399639 24 18131072572190163430 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.84 12.48 5.08 1.53 10.09 8.04 -0.29 -6.04 1.87 0.17 2.01 0.63 -0.02 2.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1198.385 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 34 12 5 35 21 27 36 8 33 24 10 23 29 20 32 7 4 26 37 14 15 16 6 30 22 31 28 17 11 25 2 13 3 18 19 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.2 11 0.27 12 0.27 13 0.1 14 0.1 15 -0.15 16 -0.15 17 0.09 18 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 0.3 3 -0.57 4 -0.81 40 0.15 41 0.15 42 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 55 0.37 6 0.37 7 0.27 8 0.1 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 29 hydrophobe 1 3 cation 1 4 cation 1 5 donor 6 1 3 8 9 13 14 rings 6 8 13 15 17 18 22 rings 6 9 14 16 21 23 24 rings 29 1 1 0 0 0 0 0 1 2