54705971 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 9 8 8 7 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 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 13 13 13 14 14 15 15 16 16 17 9 31 12 11 12 24 6 7 18 19 8 20 21 9 12 13 22 23 10 11 14 15 25 26 27 16 28 17 29 17 30 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 5.1267 -0.4419 -1.6223 0.5454 -2.5989 -3.449 -1.1415 -4.9293 -0.2018 1.2106 1.5413 -0.7745 -5.7966 2.2471 2.8559 3.5627 3.8661 -2.9371 -2.7648 -3.1299 -3.3175 -5.2517 -5.0832 0.8196 -5.5208 -6.8502 -5.6928 2.0483 3.1016 4.3502 -1.3959 0.5351 -2.3677 2.2709 1.6712 -0.3037 -0.1233 -0.0601 -0.344 -1.0124 -0.6641 0.6923 1.3888 -0.1313 -1.6045 1.1012 -1.1993 0.1511 0.3825 -1.3029 -0.8353 0.8804 0.3474 -1.3615 2.645 -0.8271 -0.2965 0.8894 -2.6684 2.1548 -1.9431 -2.5243 0.6099 -0.4598 -0.5354 -0.1307 -0.8121 0.4398 -0.5266 0.1273 -0.3813 -0.1249 0.0066 -0.4038 1.358 -0.0227 0.258 0.2268 0.3709 -1.5997 -1.2293 1.2117 0.8608 -0.6601 -0.2505 -0.0355 2.1569 1.1122 1.7397 -0.1282 0.3612 0.3086 -0.5355 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342BF3300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.0763 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.47 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18272094906870555731 10967382 1 18411410722591341806 11132069 177 18271799138000084271 11796584 16 16298103190444147603 12032990 46 18336265647972640702 12236239 1 17704070699124455615 12251169 10 18342459261697066567 12390115 104 18129674006173835432 13140716 1 18194115459190635704 13862211 1 18409158926730089719 14252887 29 18411145705644719579 14790565 3 17397839349825037684 15048467 5 17418374709468462896 15196674 1 18338513036807498564 15209294 21 17775288248697980169 15309172 13 18341889688624746967 16945 1 18339063978464799100 17834072 8 10231755600008094496 17844478 74 18260263027583658989 18785283 64 17824552000187813701 20261772 1 18341894112673144335 20510252 161 18272645702082632992 21029758 27 18187083970424871652 21267235 1 18337393747646836050 21637258 2 15647045014881037507 22182313 1 18266453217997597876 22854114 59 18413671305465389323 23184049 59 18413392046713032295 2334 1 17689706885055782444 23402539 116 18270668852947443967 26918003 58 17822009822203837491 2748010 2 18194953059438866052 465052 167 18114190756471843971 5104073 3 18266168440665874952 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 325.86 9.58 1.82 0.86 7.23 0.08 -0.1 -0.6 -4.1 -0.54 0.29 0.67 -0.01 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 692.453 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 182.5 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 6 7 8 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.19 10 0.03 11 0.12 12 0.62 14 -0.15 15 -0.15 16 -0.15 17 0.19 2 -0.53 24 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.45 4 -0.55 5 0.14 7 -0.12 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 13 hydrophobe 1 2 donor 1 3 acceptor 1 4 donor 6 10 11 14 15 16 17 rings 6 4 7 9 10 11 12 rings 17 0 0 0 0 0 0 0 1 15