60182259 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 8 8 8 7 7 7 7 7 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 2 -1 8 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 15 8 8 9 11 12 11 13 38 14 15 18 14 17 23 10 28 29 13 30 31 32 33 14 34 35 36 37 16 17 19 20 21 22 23 39 24 40 25 41 26 42 24 43 27 44 27 45 46 2 1 2 1 1 1 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 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 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 -1.0387 -6.572 -5.7888 2.5593 2.6524 0.4128 -0.4805 -5.6233 4.0124 4.7067 2.045 1.883 4.1047 0.5235 -0.8261 -1.9697 -1.7517 1.5291 -3.2512 -2.8357 1.9467 2.1949 -4.3221 -4.1152 3.0301 3.2783 3.6959 4.402 4.2577 4.6068 5.7785 2.1945 0.9694 2.4468 1.7662 4.5429 4.3475 2.2658 -3.3979 -2.6874 1.4461 1.8602 -4.9251 3.3568 3.7911 4.5386 -2.2423 0.6932 -1.132 1.4012 3.1532 -0.7678 1.2247 -0.084 1.4638 1.9529 2.7109 0.9516 3.2713 0.4446 -1.1909 -0.2934 0.8645 -1.6582 -0.6137 1.705 -2.0281 -2.1527 0.2324 1.3907 -2.8926 -3.0172 -3.3871 0.4691 2.1328 1.1938 2.0809 3.4756 2.654 0.1796 1.7695 3.5418 4.0779 4.0598 -1.5228 2.6152 -1.6427 -1.9109 2.0747 -3.1787 -3.4096 -4.0613 -0.7968 -0.3174 -1.2523 0.2347 -1.4539 0.3292 1.2742 -0.5825 0.4466 -0.8258 -0.1915 1.4506 -1.307 1.0142 -0.1972 0.0698 0.8164 0.1676 -0.3944 1.0952 -1.111 1.2889 -0.11 0.6352 -1.268 1.1319 -0.1466 0.694 1.282 -1.6128 -0.6375 0.5827 -0.384 1.9712 2.1739 -2.2736 -0.6043 -1.7154 -0.9723 1.6717 -1.9955 2.2945 0.8759 -2.2635 2.0052 -0.2688 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 03964EF300000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 92.6743 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.958 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 18270102536736889901 10759866 29 18410853304376540515 11578080 2 17534097213112344650 11963148 33 18124864910187465591 12422481 6 18050819197514984362 12788726 201 17703797998744929769 13009979 54 17915745266787630849 13140716 1 17696457865044023977 133893 2 18194709023871513728 13540713 5 18129954373175253361 15082195 135 18338782473862122269 15163728 17 17898313816100707052 16752209 62 17909548699059251274 1813 80 18123750859746485778 20554085 129 18058999714186508416 20612939 158 18411700950706029433 20642791 178 18128265484512369641 20691752 17 17968666999184368568 21344244 246 18341622512327407582 2255824 54 18337111168162053562 22907989 373 17181679775367763004 23366157 5 18334299738683968714 23522609 53 17987258710978532041 23559900 14 18342166735917553939 244849 19 17531831089814771265 25147074 1 18130798806711046753 3004659 81 18271523092257648611 312423 11 18272939280577448515 350125 39 18200027331534431737 4017518 198 18201449134188890566 4280585 95 18123192295271269214 46194498 28 18261388914927359805 474 4 18261394494126832672 5104073 3 18131347489257942683 59554788 191 18125998261428737805 59755656 215 18411984671924535100 6138700 20 18410586063844530670 67856867 119 18341888580417403787 9981440 41 18120655992285674538 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 513.13 10.98 4.14 1.35 16.16 0.21 0.03 -1.95 -3.27 -7.61 -1.08 -0.61 -0.07 -1.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1121.234 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 275.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 4 16 7 6 1 9 3 2 8 5 10 15 11 12 14 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.57 11 0.54 12 0.33 13 0.27 14 0.45 15 0.54 16 0.09 17 0.18 18 0.12 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 0.13 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.52 38 0.36 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.9 6 -0.24 7 -0.63 8 0.91 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 6 16 17 19 20 23 24 rings 6 18 21 22 25 26 27 rings 6 4 5 9 10 11 13 rings 6 6 7 14 15 16 17 rings 27 0 0 0 0 0 0 0 1 5