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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -1.2839 3.633 -0.5092 3.9668 6.4749 -6.0891 1.8189 1.0917 -0.3728 -1.2334 3.0431 1.3152 0.9153 2.4391 -0.5191 -2.7362 -1.0257 2.2583 -2.4628 -3.261 4.161 3.4175 -2.921 -3.5679 -4.3343 5.5191 -4.636 -5.1014 1.6094 -0.3209 1.5815 0.423 0.8371 1.3972 1.9829 -1.0584 -0.4408 -1.0211 2.8186 1.4107 2.8951 -2.4885 -2.8887 2.8978 4.2217 3.8694 -2.81 -3.9279 -2.2104 4.1013 -3.2886 -0.0896 -4.671 5.4625 5.8649 -5.1899 6.5806 0.4511 -0.7713 -2.8045 0.9153 0.0388 1.3386 -0.7355 0.4439 0.1519 -0.4767 -0.0165 1.6616 -1.3957 1.2813 -1.7126 -0.7091 1.421 -1.8002 1.1834 0.607 0.2631 2.4216 -1.8082 -1.1483 1.2595 -0.3024 -0.5022 0.745 0.6765 -0.5816 2.5376 1.9327 -0.7471 -2.3185 1.0602 -2.043 1.7758 2.231 -2.6045 -2.2501 -1.3868 0.5038 2.1321 3.2596 2.1038 2.8041 -2.8162 -1.7696 -1.7143 -0.1676 -2.0761 -3.5586 2.1956 -1.3933 0.1 -0.8806 1.0054 1.0919 1.7333 -0.2352 -1.312 -0.9119 1.0938 0.0356 -0.6523 -1.0636 0.0724 0.6878 0.2762 1.1177 1.2523 0.6706 -0.3681 -1.6478 -0.9913 -2.0919 -0.9515 -0.2873 1.5184 -1.4397 0.8297 -0.4784 0.0697 1.3076 0.6742 -1.5932 -1.8795 -0.3273 0.8473 1.9971 1.4671 2.2269 1.565 -2.5052 -0.9086 -0.502 -1.5127 -1.7792 -2.9511 -2.4406 1.9958 2.1893 0.5982 -1.0248 -1.8765 -2.2665 2.3338 1.3238 0.2128 -0.9114 0.1131 1.0255 2.1589 -0.8942 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0066655600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.6232 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.108 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18408611344032107087 10366900 7 18260535741153977237 10863032 1 17560796701324993391 11089746 13 17561360673507173881 11405975 8 17988920110726256410 11578080 2 18124601036007170536 11595378 159 16298654032347035124 11796584 16 14549015477202904908 12011746 2 18272094881337979126 12166972 35 14333116499138092097 12236239 1 18408046220978260434 12403259 415 18334286583056969476 12403814 3 18113892754787889383 12422481 6 17749948843774131557 12553582 1 17531517771708096773 12633257 1 18342447149520007483 12788726 201 18270117894627616080 128620 24 13117996695273502668 13140716 1 17823147877068639613 13224815 77 17822003207743334967 13544653 18 11169905057249181015 13583140 156 14707474936729103279 13590594 115 17489593337965749424 14341114 176 17022904510389325098 14341114 328 16587740932388531977 14787075 74 15792020029307490977 14790565 3 18114191864220290476 14955137 171 17822304490988233581 15238133 3 18059585675788840904 15685185 35 15216151983493132958 15788980 27 15123509228815589654 1601671 61 18408889520626967180 16945 1 18059848467736369870 1813 80 14923953327794851767 18186145 218 18271513282204145976 19784866 170 18040719139083205159 19862831 5 12247681582454614205 20261772 1 18114179756991857907 20691752 17 17823120380260690872 20832881 197 18272933795967541050 21033648 29 18336532880769745880 21267235 1 17240489083124628334 21503847 285 17988923387939661104 22122407 14 17774736298604483473 22182313 1 17823410492944304367 23402539 116 17561081414749145818 23559900 14 17775565356030625634 23569943 247 17201649840028684686 2838139 119 15769777919112439409 3004659 81 14117796899730262838 3009799 131 10591762048313986787 350125 39 18333453123162402948 463206 1 10665818610569042321 474 4 17917991685234069075 5104073 3 18339350972089506842 5265222 85 18188225307398835030 542803 24 18334296469960466760 57724786 102 18129658724680345944 59755656 215 18271533000662843614 633830 44 17989197187714647076 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.61 11.27 2.08 1.65 2.01 0.32 0.17 -2.67 -1.59 -0.1 -0.09 -0.35 -0.34 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1174.198 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 13 12 3 2 10 15 5 11 4 9 6 7 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.34 10 0.34 11 0.34 15 0.28 16 0.28 19 0.14 2 -0.68 20 -0.28 21 0.45 24 -0.29 25 -0.14 26 0.34 27 -0.14 28 0.54 3 -0.68 4 -0.57 5 -0.68 50 0.4 51 0.15 52 0.4 53 0.15 56 0.15 57 0.4 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 11 12 14 rings 6 16 20 24 25 27 28 rings 6 7 8 9 10 13 15 rings 6 9 10 16 17 19 20 rings 28 8 6 2 0 0 0 0 1 9