65267994 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 16 7 7 7 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 2 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 10 11 11 12 12 13 13 14 14 15 15 16 4 9 6 9 26 9 10 10 6 7 8 17 18 19 22 23 24 20 21 25 11 12 13 14 27 15 28 16 29 16 30 31 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 -0.7762 -2.5665 -0.1991 0.8592 -4.5439 -3.0129 -5.1893 -5.1354 -1.2325 0.9432 2.2293 3.367 2.3378 4.6134 3.5841 4.7218 -4.7928 -2.6327 -2.5966 -4.9752 -6.2152 -5.065 -6.2649 -4.7585 -4.6863 -3.2711 3.319 1.4706 5.4993 3.6692 5.6922 -2.4027 -0.3889 0.0494 -2.0483 1.0838 0.9748 0.2724 0.6903 -0.7596 -0.7264 -0.0814 -0.8233 1.2844 -0.1995 1.9084 1.1664 2.1396 1.3723 1.5973 -0.3692 0.8736 -0.8057 0.4752 0.5415 1.2804 -1.1151 -1.8876 1.8879 -0.7764 2.9716 1.6523 0.2494 -0.0011 -0.0238 0.2286 -0.1466 -0.1616 -1.2712 1.2082 0.0564 0.0786 0.0202 -0.2974 0.2814 -0.3537 0.225 -0.0924 -0.3174 -1.1106 0.6401 1.4327 1.2235 -1.1294 -1.3185 -2.2414 2.014 0.0874 -0.5145 0.5376 -0.6026 0.4297 -0.1364 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E3E91A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.05.21 28.5839 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 30.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100836 57 18334582360327335012 10608611 8 18196090165221299760 11471102 20 18413107247579152180 11543360 7 16558743555136397501 11796584 16 13758354445076171581 122479 349 18334579091741152202 12500047 106 18339078310776148274 12596602 18 14996289132006890300 12644460 14 18187363164800231202 12730499 353 18409738339477850955 13081056 2 18409167692721307197 13583140 156 16443334408470666865 14123255 52 18408318882697955771 1420 369 9223234061109785933 14252887 29 10737280221563819544 14528608 73 18412535510233647221 15196674 1 18410856594004802688 17834072 32 18337113496197884068 17834072 33 18131626803306589397 17834072 8 18343028779003558988 18186145 218 18411695482764327260 193927 3 11311777323330182381 20300324 65 17489869332648143849 20374829 77 11095884848125560885 204376 136 18408042914122630171 20645477 56 18261392277670409468 20645477 70 17988648454541027350 20871999 31 17203037586705193351 21033648 29 18187350031038536253 212847 35 18334013887362384636 21524375 3 18409728447957002623 21652331 79 18407758118967661021 231179 274 18040992916924626973 23402539 116 18202559587932158325 23402655 69 18202565111687355852 23559900 14 18272371993055314898 25 1 18411979148243125394 293599 30 18408889555303216684 314173 85 9007061274917215207 335352 9 18410293597756580174 351380 180 18342454837506510716 3545911 37 18409171021241567329 4047638 21 18410858759195821066 42 15 10809343325986545181 449060 50 18334298647851783743 465052 167 8214135278854847993 474 4 18409166636212041333 495365 180 17560791178598275296 4990 188 17846500318030293815 5104073 3 18335698403526710290 633830 44 18343018878576680919 76465 3 11023566661548098260 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.05.21 318.18 11.6 1.98 0.84 6.98 0.77 -0.02 -6 -0.96 -0.69 0.23 0.96 -0.09 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 651.458 Shape Volume 7 1.8.1 OEShape openeye.com 2012.05.21 186.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 10 15 11 2 14 5 12 7 8 9 13 6 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 0.18 10 0.46 11 0.05 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.85 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.51 6 0.37 9 0.46 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 2 donor 3 2 3 9 cation 3 3 4 10 cation 3 5 7 8 hydrophobe 5 1 3 4 9 10 rings 6 11 12 13 14 15 16 rings 16 0 0 0 0 0 0 0 1 3