70582868 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 9 8 8 8 8 8 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 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 20 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 19 11 50 15 52 21 26 57 28 8 11 13 18 9 12 29 10 17 30 15 16 31 14 21 14 32 33 15 34 35 22 36 37 20 23 24 19 38 39 40 41 42 20 43 25 26 44 45 46 47 48 49 27 51 28 53 54 55 28 56 1 1 1 1 1 2 1 1 2 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 7 8 11 13 18 1 1 8 7 12 9 29 2 1 9 8 10 17 30 1 1 10 9 15 16 31 1 1 11 2 7 14 21 1 1 14 11 12 22 36 1 1 15 3 13 10 37 2 1 16 10 20 23 24 1 1 19 1 17 20 43 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 -3.3249 3.0532 -1.0177 5.3292 5.3657 -5.7112 1.8459 1.0299 -0.3873 -1.0181 3.178 1.9749 1.0828 3.3888 -0.45 -2.5731 -1.2306 2.099 -2.7171 -3.2531 4.3368 4.0906 -2.8228 -3.203 -4.2594 4.2099 -4.2158 -4.8007 0.8984 -0.3301 -0.6209 1.9191 1.7196 1.451 1.2297 3.979 -0.6616 -0.8489 -1.1096 2.7179 1.1826 2.6172 -2.9117 3.5089 4.2336 5.0758 -2.3529 -3.8952 -2.4188 2.8715 -2.7983 -0.6381 -4.7245 3.3725 4.1048 -4.6219 5.23 2.9378 0.1512 -2.4225 -0.1969 -2.8124 -1.2907 -0.1585 1.118 1.1394 -0.3063 0.2526 2.2642 -1.3493 1.7301 -1.1259 -0.279 2.1278 -0.4199 2.1184 0.7133 -0.6364 2.6272 0.1663 -1.6572 0.3831 -2.0901 -1.9919 -0.9922 1.188 1.523 -0.8155 2.4976 3.178 -1.649 -2.2447 1.7711 -0.5939 3.1477 1.9161 0.3547 -0.4619 -1.3721 2.5589 2.7252 3.6323 2.2254 1.1247 0.2687 -0.5647 -0.7546 -2.4279 -2.8357 1.1088 -2.5585 -2.1849 -2.9964 -3.7355 0.7832 1.8067 0.602 -0.5322 0.0817 1.5699 -0.3083 -0.0474 -0.6648 -0.7219 0.3916 -0.4093 0.3225 -0.0574 0.4738 -0.9933 0.1763 -1.8195 -0.1249 -0.0623 0.0467 0.9578 -2.4626 -0.9152 0.7619 0.45 -0.1092 0.8043 1.0449 -1.6911 -1.6086 -1.479 0.1379 1.3056 -0.2971 -0.9823 1.409 0.041 1.2478 -2.2829 -2.409 -1.9757 -1.1071 1.8803 0.5469 1.2149 -2.7039 -2.6736 -3.1748 2.0898 -1.5688 1.3962 1.4203 -0.0619 1.5316 -0.0986 0.3557 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0435025400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.9938 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.019 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 17328018768127835387 11405975 8 18272647909537476560 11552529 35 17772185581493247503 11578080 2 17201351026067701802 12107183 9 18052823541986368696 12236239 1 17676492735132577886 12403259 226 18408317766101885180 12403259 415 18114173159595122005 12403814 3 17775283889717540365 12422481 6 18060146392580372527 12633257 1 16702302381849459905 12788726 201 18271263688912715625 13009979 54 18200600190193903640 13073987 5 18409167680353188178 13140716 1 18339925900738936105 13224815 77 18340760533085201597 13533116 47 18410575123434037162 14223421 5 18337674118537110621 14341114 176 18410578400377870441 14420673 8 18123755244855503390 14787075 74 18192713569165065521 14849402 71 18268707402463241840 15196674 1 18410291432301778321 15209289 33 18334859411334723979 15788980 27 16988840583788748006 17349148 13 17530684320387432571 17492 89 18411414033710933782 17844677 252 18413392033659305840 1813 80 17676489492596001541 18186145 218 18261099786208190156 19591789 44 18335420123710449818 20028762 73 18341328989382687407 21033648 29 17749935730801289828 21267235 1 18409176510463141622 22393880 68 17749938977759278220 23559900 14 18339912763008262914 23598288 3 18059849563311947893 312423 11 18259994776821977597 335352 9 18266737982861442749 3380486 145 17831029278979393123 350125 39 18409172090662037297 392239 28 18337109093882442209 5104073 3 18342174445030468328 9709674 26 18337388339829141314 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.61 10.98 2.88 1.37 1.13 0.49 -0.44 -3.75 2.64 1.08 0.58 -0.79 -0.06 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1167.317 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 5 2 6 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.34 11 0.34 15 0.28 16 0.28 19 0.48 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 9 9 0 0 0 0 0 1 3