69331029 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 8 8 7 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 4 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 18 18 18 15 18 17 32 17 5 7 8 6 19 20 9 10 11 21 14 22 12 23 13 24 16 17 15 25 15 26 16 27 28 29 30 31 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 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 32 4.7236 -3.0107 -4.5697 -1.1461 0.0181 1.2727 -1.7772 -1.5452 1.9638 1.7414 -2.8862 3.1236 2.9013 -2.6484 3.5924 -3.323 -3.5768 5.1465 -0.2446 0.1897 -1.3652 -0.9807 1.6099 1.222 3.6576 3.2104 -2.9784 -4.1872 6.0603 5.4059 4.4083 -3.4849 -1.0795 -2.4331 -1.8276 1.1274 1.3178 0.679 -0.0546 2.1412 -0.2606 1.0276 -0.2638 -0.8513 0.437 1.9894 -0.5024 0.7721 -1.5416 -0.6769 0.914 2.3911 -0.7989 3.065 -0.5421 1.7636 -1.5827 0.7549 2.8045 0.6496 -1.2347 0.3869 -0.9444 -3.2918 -0.5737 0.6838 -0.8555 0.6 1.4605 0.9187 0.6187 -0.1801 1.6839 -0.3479 -0.1886 1.1825 -0.8493 -1.0078 -0.0841 -1.0089 -0.1764 -1.8756 2.447 1.6087 1.2888 -0.139 2.672 -0.9546 1.7829 -1.8392 -1.6429 -1.6563 -2.1054 -1.9034 -2.6392 0.6834 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0421E85500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.8813 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10968037 57 17988643060130830983 11127187 94 18336255778533589117 11543360 7 18334303054625529036 11552529 35 14116362131292257860 11796584 16 17985268470103704006 122479 349 8502382143575516657 12363563 72 17847057796195470641 12553582 1 18260827133368547387 12633257 1 12463570681646389282 12670546 177 18259993669237055268 12707595 3 17988635320040230552 12714826 92 18413668015494092809 12892183 10 10375573877411632740 13103583 49 15553902055897312935 13296908 3 18060127765069878649 14123255 352 11963394063537456806 14251764 30 18115885164342088379 14386348 63 17775282750849625782 15209294 21 10807933743574275844 16752209 62 18261937601505504419 17870717 6 18341900636390610444 1813 80 15698011738537193712 193927 3 18130796676090730270 19433438 48 13470398942494199156 20645477 70 17059755763770878780 20693207 138 18342170085527801408 20871999 31 18333452036271608176 21065199 12 9727632817271407532 21401589 2 10737276940472602183 21634736 98 18114743853564332240 21713013 43 18410854369254091077 22393880 68 18261110738786173700 231179 274 13118006600058827124 23379529 103 18268724968225276486 23402539 116 16878231870756865972 23402655 69 17386002798166961132 23403322 49 18201439155502982606 23557571 272 18338218466497134529 23559900 14 18411408536073712536 23598291 2 17314494946809709819 25 1 15575002715322150032 27216 239 10737296748560843533 2871803 45 18335413612429272283 3082319 5 17676482830679666824 312425 83 17750803134286464598 4028521 119 14201398287316645342 4921388 177 18340495469236479781 5352402 22 16415488146757349846 57096353 35 17603585227122505952 59027123 10 17168703012444825204 81228 2 17416404260183783345 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.84 9.42 2.06 1.51 4.85 0.26 -0.04 4.93 4.78 -2.7 0.12 1.31 -0.01 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 745.041 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 193.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 26 4 27 34 35 19 20 28 12 29 23 18 33 22 31 30 11 6 21 17 13 2 24 25 9 15 14 10 16 3 8 32 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.36 10 -0.15 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.63 18 0.28 2 -0.65 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 32 0.5 4 -0.21 5 0.63 6 -0.14 7 0.21 8 0.21 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 17 anion 6 4 7 8 11 14 16 rings 6 6 9 10 12 13 15 rings 18 0 0 0 0 0 0 0 1 1