22379 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 35 36 17 8 7 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 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 14 14 15 15 15 16 16 17 13 10 6 8 24 10 11 30 6 7 18 19 20 21 9 22 23 10 25 26 27 28 29 12 13 14 15 16 17 31 32 33 34 17 35 36 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 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 35 36 -2.2046 0.1836 2.6013 -0.9443 5.046 3.8428 6.3596 1.4457 7.5625 0.1733 -2.3066 -2.9497 -2.9768 -4.2923 -2.2439 -4.3195 -4.9772 4.9991 5.019 3.8911 3.8849 6.4089 6.405 2.5788 1.4384 1.4457 8.4903 7.5646 7.5609 -0.7921 -4.8201 -1.8045 -1.4547 -2.9258 -4.868 -6.0225 -2.7236 0.011 -0.0033 0.0017 0.014 -0.0197 0.019 -0.0017 0.0167 0.0065 0.0066 1.2241 -1.1917 1.243 2.5249 -1.1725 0.0449 0.9074 -0.8576 -0.9261 0.8462 -0.8616 0.9034 0.8276 -0.9007 0.8861 0.0214 -0.8737 0.9009 0.0198 2.1823 2.5701 2.6547 3.3776 -2.0972 0.0596 0.3159 -1.3687 -0.1983 0.6904 -0.3748 0.5662 0.4079 0.6875 -0.522 -0.1419 0.3068 0.1347 0.1096 -0.2431 0.3424 -0.2681 -0.4446 -1.0105 -1.041 1.1815 1.2384 1.059 1.054 -0.7896 1.3149 1.3309 0.0585 -1.1587 -1.1673 1.6964 -0.3859 1.3445 -0.4054 0.2521 -0.4292 -0.739 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000576B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.0221 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18122063376313868227 10968037 39 18335138700252039759 11315181 36 18114184159138235484 12091667 2 18333735719378415378 12107183 9 17615118885349918024 12236239 1 17749104482957090938 13288520 33 18412544336317444199 1420 363 16988847185643942670 14251718 22 18413670214749378896 14573314 32 18343025454419465934 15716309 27 12391514179199807540 17834072 33 18261394477205484820 17834076 25 16008748013628071458 17844677 252 18342463660160705552 18927931 339 18341335565055920375 19489759 90 18413670201563920128 20645477 56 18410293580001632857 20645477 70 16773524257409957422 21033648 29 16916488286491213592 21267235 1 18337112367043166619 220451 1 17967532368395087570 2297311 6 18343586247887912769 23402539 116 18341324548760042901 23557571 272 18130511859703563176 23559900 14 18341042008209586208 300161 21 18040709264953450322 3545911 37 18410855451659598584 4214541 1 18410011039814912984 42788 4 18412262840050506920 59755656 215 18341614789833914270 59755656 520 16588024623462762522 6327066 14 17825377480539826189 67856867 119 18189339129367316500 7062679 117 18409168826850999690 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 335.89 15.36 1.85 0.84 33.61 0.28 0.07 -0.27 1.96 -3.24 -0.25 0.21 0 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 662.802 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 201.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 36 40 48 46 17 30 8 26 50 24 37 51 15 23 35 28 44 22 12 10 18 45 34 6 42 32 14 25 9 20 43 47 33 27 31 3 49 4 38 19 29 7 2 39 16 41 5 21 11 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.18 10 0.57 11 0.12 12 -0.14 13 0.18 14 -0.15 15 0.14 16 -0.15 17 -0.15 2 -0.57 24 0.36 3 -0.9 30 0.37 31 0.15 35 0.15 36 0.15 4 -0.55 6 0.27 8 0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 9 hydrophobe 6 11 12 13 14 16 17 rings 17 0 0 0 0 0 0 0 1 2