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57 7.0639 -0.3845 -1.3774 -1.672 -0.8315 -2.9628 -3.8739 0.7851 -1.8498 -3.3635 1.9786 1.2328 -3.4234 -5.3679 -0.474 -4.904 -5.754 -1.3332 3.3207 -0.7479 -0.3015 3.7665 4.1499 -0.3895 0.4203 5.0289 5.4122 5.8517 -2.8721 -3.6598 0.9745 -1.3193 -3.6062 -3.8118 1.8601 0.6456 1.6131 -2.8283 -3.2449 -5.6695 -5.9378 -5.0856 -5.1989 -5.6423 -6.8125 0.0488 -1.6898 -1.1507 0.3531 3.1339 3.8462 0.1622 -1.3007 0.4667 1.4449 5.3714 6.0553 0.1386 2.8134 -0.8486 0.9091 -2.566 1.6003 0.6871 0.8439 -0.5168 -0.7125 1.576 0.6303 1.7997 0.901 1.6142 2.1453 1.0751 -1.314 1.1966 -3.1727 -3.4607 1.6672 0.3655 -4.6271 -4.5453 1.3103 0.0089 0.4812 2.5815 0.8485 0.048 -0.7274 -1.442 -1.0767 2.6273 1.0612 -0.3565 2.5914 0.896 1.807 0.0731 3.118 2.2396 0.1233 1.3513 -2.6634 -3.0704 -3.8665 -2.9211 2.314 -0.0016 -5.0859 -5.2124 -5.4957 -4.2266 1.6778 -0.6328 -0.9531 -0.0353 -1.7542 0.265 -0.3085 0.2218 1.0498 0.4482 0.5565 0.6946 0.9578 1.853 -1.2274 0.827 0.215 -1.3132 -0.6382 -0.6143 0.4533 1.0165 -1.3269 -0.7856 1.2134 0.7456 -0.5423 -1.2599 0.739 -0.4976 0.704 2.1163 -0.2648 1.4879 1.4744 -0.2374 1.2112 2.6567 2.0865 -1.6985 -1.821 1.3688 1.2644 -0.8402 -2.3644 -1.1707 -0.7055 1.5695 1.5613 -1.8877 -2.0177 -1.3883 2.1896 1.5705 0.5729 -1.0807 -0.3155 -2.2227 1.3341 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00983DEF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.2036 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.605 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 18410577305430833326 11488393 25 18120093870992312171 11524674 6 18272933825362665247 11578080 2 17898845743853470157 11991303 11 18261956348806019807 12156800 1 16518824690295221778 12236239 1 17458063755085407240 12643181 29 18341615924079683678 13257819 101 17241591850490739237 13257819 37 18407762551378828247 133893 2 17981896246254956003 13402501 40 18059306396215190790 13726171 33 17694257695259816700 13911987 19 18408881832984343093 14251757 5 18338524161184303792 14790565 3 18411140207933847009 14866123 147 18269275827803548499 15230672 131 18334579011007737686 15361156 5 17917432090283751748 15840311 113 14346629368906811621 15927050 60 18342175557585805215 167882 2 18121775037282508131 17859628 97 18411697669077059730 17980427 23 12396576274963070567 20028762 73 18128253596739687647 20642791 239 17113264334655032281 20721686 146 16878496826994204949 20771845 171 18115023005227558247 21033648 29 18341314665650944345 21133410 230 17973478573874868723 21133665 82 18270408192379476766 21344244 246 18271801272994866047 23366157 5 17903074426544306209 23559900 14 17757548556708492451 249057 3 18408889551504557044 266924 87 18196369209015094321 3298306 158 18412259502127883275 3383291 50 18271803591860766370 340366 18 18262244421079318028 3411729 13 18126856997601603777 3729539 64 18200040512789342390 3759504 43 18335983142367315683 4015057 19 16916777548191235128 404807 14 14113065580557662164 4058900 60 18263085422735333451 44062 13 18268999846527365458 508706 21 18270409420286884638 513202 73 18045515354469326579 5265222 85 18409735096756566940 532947 4 18269276768269049807 5385378 56 18269564836526715505 58260988 521 18263383493877386155 59755656 215 18201999958769419055 59755656 520 17988926674164349829 6669772 16 18342460296542170486 6679774 75 18115571670094387154 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.25 12.36 4.5 1.44 10.9 8.41 0.08 -9.48 2.42 -1.51 0.64 0.08 0.01 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1177.799 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 10 14 3 4 18 12 8 9 17 6 5 2 19 11 7 13 15 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.19 11 -0.07 12 -0.2 15 0.63 18 0.57 19 -0.03 2 -0.57 20 0.3 21 0.3 22 -0.15 23 -0.15 26 -0.15 27 -0.15 28 0.19 3 -0.57 31 0.1 35 0.1 36 0.1 37 0.1 4 -0.66 5 -0.66 50 0.15 51 0.15 56 0.15 57 0.15 6 0.3 8 -0.1 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 5 4 6 7 9 10 rings 5 5 20 21 24 25 rings 6 19 22 23 26 27 28 rings 6 6 7 13 14 16 17 rings 28 5 5 0 0 0 0 0 1 1