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54 55 56 57 58 59 60 61 62 63 64 -5.6829 -5.7589 -1.6854 8.3179 -0.8873 6.0918 -0.5454 0.7215 -1.5146 0.4788 -2.9585 2.0556 -0.8398 1.5075 3.0948 -1.553 2.8227 -3.6725 -3.634 -1.0009 -0.9629 4.468 -5.0234 -5.062 -1.2849 -1.2469 -5.7373 -1.4078 5.4654 4.8298 6.7757 7.0344 -4.8913 -5.005 -1.8381 8.5288 2.2362 1.3103 -1.7646 -2.4776 -0.9122 3.6128 -3.0989 -3.0314 -0.9081 -0.8404 -1.3978 -1.3418 -6.8202 5.2622 4.1249 7.5645 -5.5779 -4.2094 -4.3683 -5.7182 -4.4847 -4.3262 -2.0551 -2.6914 -0.9108 9.5927 8.2724 7.964 0.8738 0.7163 -5.2836 -0.5509 2.3761 -0.8099 0.1838 0.8307 1.1602 2.2053 1.0348 0.3771 -1.2225 3.1529 1.3135 3.6634 2.6795 0.9345 1.0146 -1.9446 -1.8653 0.8553 0.8941 0.8141 -3.3093 -3.23 0.7937 -3.952 1.5868 -0.3257 1.1214 -0.0717 0.98 0.7438 -5.9609 -1.7793 -0.6935 4.2191 3.9591 3.5906 4.4036 3.4268 0.9553 1.0961 -1.4575 -1.3171 -3.8091 -3.7251 0.6997 2.5077 -0.9459 1.6766 0.9463 0.1293 1.9411 0.6551 1.6989 -0.1129 -7.0099 -5.5731 -5.9449 -2.0249 -1.686 -2.5927 -2.4593 2.3108 -0.2095 0.0284 0.0538 -0.5744 -0.0122 0.0279 0.0048 0.0691 -0.0223 0.0332 -0.0622 0.1156 0.0795 0.0854 0.1201 1.1717 -1.2426 1.1203 -1.294 0.0855 -1.2689 1.1456 1.0712 -1.3434 -0.0747 -0.1608 0.7208 -0.5419 0.7091 0.0537 -3.6417 3.5219 1.0371 -0.6576 0.0288 0.1354 -0.9453 0.6619 0.5689 0.1255 2.0933 -2.1421 2.0884 -2.2253 2.0271 -2.3059 -0.0952 1.2599 -1.0868 1.205 -4.4939 -3.7474 -3.6912 4.3481 3.6509 3.5932 0.8105 1.6038 1.6199 -0.5886 -1.7182 -0.1896 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A18F7200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 143.3789 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.766 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18194120957076341696 10119406 146 18342181029669169366 10391435 84 18339916109441998912 10906281 52 17988096568244194028 11007060 377 18342447162605655145 11991303 11 18113619031863664615 12035758 1 18267889261930263627 12608794 3 18199208281050273257 12643181 29 18410008841519813546 12655364 131 17915196636408603339 13140716 1 18196656409125052096 13383668 90 16298393439643404875 13911987 19 18262785290689837997 14856354 85 16081091484889496449 14866123 147 18338801229182288323 15042514 8 18338519758404845640 15183329 4 18272079483880262318 15324884 4 17751065024635038837 15361156 5 18263089963180637180 15392192 29 18270976695698809180 15849732 13 17748826310952857452 15927050 60 18409441483965297170 16628084 112 18046898291436922694 18603816 31 17489293193055755654 19301676 85 18340764845961010662 19301679 30 17833840747476238698 19311894 1 18337952423353398195 19319366 153 17894631423047896570 19958102 18 18337103476365886428 21033648 29 18335965533071019725 21133665 82 18337955568087188214 22122407 14 15913332442162763672 22311459 1 18411702071983053204 23522609 53 17488763284038894448 23559900 14 18270108149863909128 23569917 315 18271810159461854807 23569943 247 17986107418671212030 23576562 1 17823129189070369637 283562 15 18270678645711002569 3178227 256 18336842930643821121 3383291 50 18410577275450230986 340366 18 18187084005037902372 4015057 19 17774147037106640064 4073 2 18340202008039715760 4408954 64 16013006568402873579 44802255 64 17676201347440303606 5104073 3 18197772405422691280 513202 73 17971763421850785211 563151 97 18195519303949370445 57527293 21 17317080080011365865 58260988 521 18041014933628684707 5912855 24 18049733111406770824 59755656 520 18412261753133689091 6669772 16 18339925913550232167 6691757 9 18342174488185615890 70251023 43 17472698503869343635 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 707.42 17.4 5.28 2.02 34.41 9.93 0.23 -2.56 0.67 -3.49 -0.77 -5.65 -0.39 1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1572.587 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 2 9 5 10 6 4 8 3 7 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.36 10 -0.15 11 0.05 12 -0.15 13 0.05 14 -0.15 16 0.26 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 0.16 31 -0.15 32 0.39 33 0.28 34 0.28 35 0.28 36 0.28 37 0.15 38 0.15 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.05 50 0.15 51 0.15 52 0.15 6 -0.62 7 -0.05 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 5 5 7 8 9 10 rings 6 11 18 19 23 24 27 rings 6 13 20 21 25 26 28 rings 6 6 22 29 30 31 32 rings 6 8 10 12 14 15 17 rings 36 0 0 0 0 0 0 0 1 1