62871554 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 8 8 7 7 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 1 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 14 14 15 15 16 16 18 19 19 19 10 19 13 6 13 22 17 18 17 33 34 7 9 8 12 10 20 11 21 11 23 24 25 26 14 15 16 17 27 18 28 29 30 31 32 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 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 33 34 -5.5019 0.7603 0.0132 5.0454 5.7041 -1.3772 -2.1976 -3.5836 -1.9429 -4.1494 -3.329 -1.619 0.9709 2.3856 3.3896 2.7098 4.6919 4.0424 -6.0126 -4.233 -1.3825 0.3523 -3.7032 -2.3999 -0.9842 -1.0341 3.1637 1.9834 4.3493 -7.1043 -5.764 -5.6935 5.5578 6.6547 -0.1849 -1.8031 0.4055 0.7094 -1.4438 0.2722 1.3822 1.2286 -0.9913 -0.0348 -1.1448 2.7473 -0.6033 -0.148 -1.0184 1.1505 -0.5453 1.5267 -1.5047 2.0865 -1.8994 1.347 -2.1532 3.5041 2.7783 3.0419 -2.0358 1.8682 2.5256 -1.4389 -1.8991 -2.1746 -2.4355 -1.0952 -0.0939 0.332 0.0303 0.0898 -0.6886 -0.0033 -0.2052 -0.2357 0.168 -0.0643 0.1377 -0.3917 0.1903 0.1553 -0.2543 0.5321 -0.2691 0.4821 0.0885 -0.3924 0.3352 -0.1337 0.279 -0.5258 -1.2834 0.4861 -0.5592 0.8954 0.7743 0.0356 1.0796 -0.7172 -0.5455 -0.692 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03BF580200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.3524 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18338505465835548576 10366900 7 17968099706987310688 10498660 4 18260821558016174365 12107183 9 17542498336752397536 12166972 35 17603308163024714860 12236239 1 17240761783113927115 12403259 415 18409441475411772516 12916748 109 18408885140177063288 12916754 54 18342460313626742976 13081056 2 18412261740159246384 13288520 33 18411420601184804223 13533116 47 11743577461303447180 13862211 1 18335978744558467299 1420 363 18334861636386259195 14251764 18 18186516601851734466 14341114 176 18411985771093206376 14350574 20 18343868805649874222 15196674 1 18410854347816430953 15961568 22 18040999605017883164 17834072 33 18060135474762950087 17844677 252 18343309153825563648 18222031 100 17312821584849467548 19141452 34 18059293274910902655 19489759 90 16950277404257620685 200 152 17846778503114731609 20645477 70 18059861628080940422 21267235 1 18408892845269316387 21652331 79 18410008849149613288 221357 26 18342458127857563268 2297311 6 18411427189068732349 23402539 116 18410569592038269591 23557571 272 18411423882065422165 23559900 14 18410287012732912632 2871803 45 18335134284761831008 351380 180 18410854369528280488 3545911 37 18341612646449749168 4028521 119 18260822670644487773 4214541 1 18340206297620462808 4463277 17 18410292515382415329 474229 33 18409447007514233595 4990 188 18271529706713006398 5104073 3 18339921528377339865 5281201 14 18343025463194127156 542803 24 15068622673324233007 59755656 215 18334859394060376982 7495541 125 17274817008211139042 77779 3 18412826880487888408 9709674 26 18411423877686279478 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 364.33 13.03 2.03 0.68 0.53 0.84 0 -3.8 -0.84 -0.5 -0.12 0.2 0.02 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 779.617 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 200.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 18 23 15 19 9 4 8 14 13 3 22 10 20 16 6 2 7 12 17 5 21 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 0.08 11 -0.15 12 0.14 13 0.54 14 0.09 15 -0.15 16 -0.15 17 0.41 18 0.16 19 0.28 2 -0.57 20 0.15 21 0.15 22 0.37 23 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 33 0.4 34 0.4 4 -0.62 5 -0.9 6 0.12 7 -0.14 8 -0.15 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 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 3 4 5 17 cation 6 4 14 15 16 17 18 rings 6 6 7 8 9 10 11 rings 19 0 0 0 0 0 0 0 1 4