53558323 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 8 7 7 7 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 2 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 12 12 13 14 15 15 16 16 16 17 17 18 18 19 11 5 11 21 6 7 14 31 32 6 9 12 8 11 14 15 10 20 13 16 13 22 23 17 18 24 25 26 27 19 28 19 29 30 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 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 -0.9261 1.2312 0.1443 -2.0537 2.0875 1.5309 -0.657 -2.1164 3.4713 4.3132 -0.1388 2.3863 3.7716 -2.7683 -2.8402 5.7929 -4.1442 -4.2161 -4.8683 3.8889 1.6375 1.9784 4.4177 -2.3458 6.1659 6.0741 6.2957 -4.665 -4.7796 -5.9395 -2.5439 -1.0565 -2.4708 -1.7276 0.758 1.7661 -0.6648 0.569 -0.23 -0.0096 -0.8432 0.229 -1.5932 1.6376 1.4687 0.96 -0.7947 0.0512 1.1447 -0.61 0.3597 -1.8116 -2.6201 2.6092 2.3122 -1.5498 -0.2908 -0.6823 0.9897 1.8969 -1.2201 0.5036 2.4637 1.6514 -0.7258 -0.4183 0.2876 -1.528 -0.1198 0.2169 0.0281 0.1476 -0.1731 0.1153 -0.4017 0.504 0.4531 -0.614 1.045 0.0611 -0.4783 1.1808 0.4192 -0.4377 -0.6834 0.7719 0.682 1.6508 1.0315 -0.7023 -0.1964 -1.0655 1.8807 0.5253 -2.0722 -1.6469 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03313C3300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.287 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18262791986913487856 10608611 8 18335699386963645325 11471102 20 18272652329232578954 11543360 7 14117511086546420008 12119455 92 18412825789560946547 12236239 1 16630246935500849825 12403259 415 18410849971519257832 12403814 3 18334573572918972055 12507560 40 18114462262523524670 12592029 89 18408885105606666586 13140716 1 18199744920333848482 13214271 11 18261110777540982607 13583140 156 17313924394811770344 13675066 3 18335138726259116626 14289901 80 17095529473933663960 15099037 51 18343302570099153998 15196674 1 18270680990915269306 15219456 202 18336266760727781899 15309172 13 18343868818392474643 15653759 3 17967534571001036769 1813 80 13407076938385262034 18186145 218 18060700606580759240 200 152 17917706894827526761 20261772 1 18337391637968262422 204376 136 18272373087470440471 20645477 56 18339633555558468024 20645477 70 18200875063368108430 21033648 29 18340472418189700680 21267235 1 18341622490767992682 21682296 61 18128262173288386774 22182313 1 18337391522278420028 22854114 59 18411984663112768547 23227448 37 18341048639480686270 23402539 116 16702021971956144984 23493267 7 18113611261893006944 23557571 272 17822294539707134349 23558518 356 17905036307502210370 23559900 14 17749956539981245858 25 1 18343577417587977046 335352 9 18343584045360734038 34934 24 18343012312204694202 350125 39 18055635263669655747 3524813 1 18409160008940626412 5104073 3 18271238456406756354 69090 78 18342735247352385431 81228 2 17691946568455839971 8272917 22 17916594111787703535 9999458 23 18187366554125084444 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 370.2 10.33 1.81 0.95 3.52 0.38 0.03 -2.18 -1.55 -0.04 0.4 -0.75 -0.09 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 819.312 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 -0.14 11 0.63 12 -0.15 13 -0.15 14 0.1 15 -0.15 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.55 20 0.15 21 0.37 22 0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.63 30 0.15 31 0.4 32 0.4 4 -0.9 5 0.12 6 0.18 7 0.36 8 0.09 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 6 2 3 5 6 7 11 rings 6 5 6 9 10 12 13 rings 6 8 14 15 17 18 19 rings 19 0 0 0 0 0 0 0 1 64