303872 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 18 18 19 19 20 20 21 9 10 13 17 6 7 8 11 12 34 9 22 23 10 24 25 11 26 27 28 29 30 31 32 33 13 16 14 15 18 17 19 17 35 20 36 21 37 21 38 39 1 1 2 2 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 2 1 2 1 1 1 1 1 1 2 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 6.7056 -1.7345 -2.4866 4.1367 0.4797 4.291 5.2933 2.8926 5.6014 6.5797 1.6951 -0.761 -1.9107 -3.2768 -3.4829 -0.9858 -2.3371 -4.3746 -4.7826 -5.6695 -5.8731 3.5068 4.2832 5.3372 5.2119 2.8815 2.8046 5.7477 5.6049 6.6151 7.4457 1.6911 1.7231 0.5265 -0.1768 -4.2433 -4.9655 -6.52 -6.882 -0.5808 2.4088 -2.857 0.271 0.833 -0.7271 1.1775 1.0196 -1.4865 0.3728 0.0816 0.2628 1.2003 0.6383 -0.7354 -1.0513 -1.647 1.4955 -1.2549 0.9756 -0.3969 -1.4876 -0.2424 1.7512 1.8874 1.5684 1.7686 -2.1875 -2.0674 -0.1441 1.0406 -0.435 -0.6663 1.8425 -1.7657 2.5694 -2.3215 1.642 -0.7991 0.5314 0.184 -0.3203 -0.3499 -0.0916 0.7176 -0.3625 -0.1846 0.5314 -0.5242 -0.2642 -0.0864 0.0681 0.08 -0.0496 -0.2091 -0.2019 0.2232 -0.0355 0.2364 0.1077 0.6977 1.7024 0.5724 -1.1935 0.767 -0.9826 1.3595 -0.3991 -1.4909 -0.474 -1.2321 0.5322 0.0044 -0.325 0.3257 -0.1346 0.3476 0.1185 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004A30000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.5173 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.693 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18260269638461486830 10411042 1 17980198905820217863 10595046 47 18335140904050518364 10968037 39 18333452062125821005 11315181 36 18060423533893000673 11524674 6 17132113550078953454 12107183 9 17687460166452146440 12166972 35 18040438806415601068 12236239 1 18113901567485865116 12516196 113 18060699498769516376 13167823 11 18334011688333756922 13288520 33 18412263952246712933 13533116 47 18261108548463785026 13551218 46 18336827494040813226 13862211 1 18412824716220010247 14251764 18 18411984672029893563 14341114 176 18411140242862920516 15042514 8 18265898137237100251 15183329 4 18410011026877231042 15250474 111 18336815477382078842 17834072 33 18334013904658252852 17844677 252 18411705396113887928 17857418 61 18409727366031198578 1813 80 17095529452944261182 19489759 90 17418377982444545409 20281389 69 18335138695741262388 21267235 1 18337397140528347779 220451 1 18261115175508378790 22061861 79 14490464258694711186 2297311 6 18201446873860049660 23035841 295 18408041809988864160 23402539 116 18272083907723087381 23522609 53 18193024619050089644 23536379 177 18334858307659887352 23559900 14 18270674389287285256 3004659 81 18408045100756544254 335352 9 18411698808023926605 34797466 226 17846225488302108300 350125 39 18409729551842803420 351380 3 17967246490744413690 3545911 37 18412827980168301868 4073 2 17969225697948406962 4214541 1 18410573985563135196 4325135 7 18259988180764697108 5104073 3 18270966854884476481 542803 24 17821729446712504148 559249 180 18408318869749834811 59755656 215 18272377438657420686 59755656 520 17095522915677183883 6327066 14 17898844648780065949 67856867 119 18263647428055075132 7226269 152 18059859441742009913 9965369 4 18410291372013831442 999808 66 17822303417889799803 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 404.6 17.19 1.98 0.69 19.53 0.47 -0.02 0.76 -1.06 -1.45 0.02 0.33 0.04 -0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 866.24 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 22 9 27 25 6 11 21 28 20 14 24 29 26 13 23 4 16 8 18 12 2 3 7 19 5 15 10 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.56 10 0.28 11 0.37 12 0.11 13 0.47 14 0.09 15 0.09 16 -0.14 17 0.47 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.57 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 5 -0.87 6 0.27 7 0.27 8 0.27 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 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 4 cation 1 5 cation 1 5 donor 6 1 4 6 7 9 10 rings 6 12 13 14 15 16 17 rings 6 14 15 18 19 20 21 rings 21 0 0 0 0 0 0 0 1 3