445154 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 8 8 8 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 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 10 27 11 28 17 29 6 8 9 7 12 13 7 18 19 11 20 10 21 14 14 15 22 16 23 24 17 25 17 26 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 6 4 18 7 19 5 2 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 -4.806 -4.101 6.2037 -1.7324 2.1022 -0.2763 0.665 -2.224 -2.581 -3.9593 -3.6023 2.616 2.9667 -4.4698 3.9944 4.3451 4.859 0.0093 0.3752 -1.5829 -2.1858 1.9849 2.5852 -5.5451 4.3829 5.0137 -4.2831 -5.0717 6.3814 -2.1619 2.4953 -0.3631 -0.254 0.2574 -0.4793 0.4755 1.0281 -1.329 -1.1159 1.2414 -0.8654 1.1719 0.1693 -1.0739 0.9632 -0.1596 -1.513 1.4977 1.884 -2.3318 -1.5927 2.0524 0.3285 -1.9498 1.6788 -2.9751 2.4585 -1.1862 -0.3965 0.3775 0.0735 0.0441 -0.0662 0.0741 -0.1147 0.2263 -0.1646 -0.1919 0.199 0.5823 -0.668 -0.0101 0.6292 -0.6213 0.0274 0.2494 -0.342 0.4144 -0.3082 1.0844 -1.1795 -0.0325 1.1419 -1.0921 -0.5027 0.3285 0.5602 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006CAE200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.607 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18113896031716294869 10595046 47 18336547204748856716 10616163 171 18411139168604729455 10912923 1 18187081750179493368 11315181 36 18408040727672988104 12107183 9 17759799252039973274 12236239 1 18409449181189184810 12670546 56 18335415789967024916 13167823 11 18409165519488960790 13288520 33 18341894117163180047 13583140 156 17418363684266412222 13675066 3 17917988373888227614 13760787 5 17095249124728923956 14251718 22 18342739650105047618 14508225 48 18268695264937878261 14528608 73 18261398892510980172 15042514 8 18197498635496392455 15196674 1 18410012152227455220 15788980 27 18335424569011851848 17834072 33 18335421296283708566 17844677 252 18342745143141762304 18186145 218 16805040731158450208 18681886 176 18341610452132742322 19489759 90 18273493468396678499 200 152 18409728490811561187 20279233 1 16343705430420501028 20281475 54 18334286548670597554 20300324 65 18411419544506804761 20612939 158 17531251699174972428 20645477 56 18343023242838589761 20645477 70 18113333094642728002 21033648 29 16199857384941753498 21065198 48 18335136479680159738 21267235 1 18336553788659707179 21426921 1 18413670210707749065 21709351 56 18333446543356635732 22646028 1 18408039628150693958 2297311 6 18060430126488230821 2306618 200 18060146427472796449 23402539 116 18411415107288824917 23402655 69 18334859407387734340 23557571 272 18131357401076973429 23559900 14 18341321301327255049 29717793 49 18412825789666403054 300161 21 18334006181684594920 34797466 226 17559968769623523516 3545911 37 18342178830044039441 4214541 1 18410292501738007581 474 4 17387136575323497100 4990 188 18272660034662488046 5104073 3 18407759244275226768 542803 24 18342177765198079148 559249 180 18410570643915243458 573450 72 18410005520634134347 6327066 14 18045495310569268317 67856867 119 18336545040212544260 7495541 125 17774720977917645392 77779 3 18409731759423929284 9709674 26 18409738356367816490 9971528 1 17822009839695352596 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 332.24 12.88 1.74 0.72 5.99 0.25 0 -0.98 -0.25 -2.21 0.01 0.19 0.01 -1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 719.006 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.53 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 28 0.45 29 0.45 3 -0.53 4 0.03 5 0.03 6 -0.18 7 -0.18 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 donor 1 2 donor 1 3 donor 6 4 8 9 10 11 14 rings 6 5 12 13 15 16 17 rings 17 0 0 0 1 1 0 0 1 20