12227270 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 37 38 39 40 41 42 43 44 45 46 47 48 49 8 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 3 5 8 9 4 22 23 6 24 25 7 10 7 26 27 11 28 29 30 31 32 33 12 34 35 36 37 13 38 14 15 39 40 41 16 42 17 43 18 44 19 20 45 46 47 21 48 49 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 10 5 34 12 38 13 2 1 13 12 14 15 16 42 1 1 16 15 43 17 18 44 1 1 18 17 19 20 48 21 2 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 37 38 39 40 41 42 43 44 45 46 47 48 49 -6.4416 4.0891 5.4558 5.3774 2.9295 4.3783 3.0812 4.2371 3.8348 1.6588 2.0222 0.4775 -0.8377 -0.8837 -2.002 -2.2118 -3.4349 -4.7053 -5.7487 -5.0052 -6.2709 6.2221 5.8012 5.0884 6.3635 4.1656 4.841 5.158 4.2803 3.4143 3.6876 4.6763 2.9405 1.6945 1.5241 2.4855 1.2802 0.4748 -1.9044 -0.4606 -0.3237 -2.8608 -1.3582 -3.5081 -5.3699 -6.6397 -6.032 -4.3251 -7.0497 -1.6747 -0.858 -0.1859 1.329 -0.1509 1.8408 1.0596 -2.3385 -0.8111 -0.8569 1.796 -0.2432 -0.8845 -2.3817 -0.2241 1.197 1.731 1.0065 1.4233 -0.0027 -0.771 -0.5388 -0.4766 1.6595 1.764 2.8927 1.8175 -2.7727 -2.4354 -2.9621 0.2137 -1.2417 -1.3825 -1.9224 2.5429 2.3271 1.1377 0.8162 -2.7797 -2.653 -2.8973 -0.8767 1.8649 2.8025 2.2125 1.8208 0.5847 -0.2792 -0.4968 1.1931 -0.4925 -0.1874 -0.2482 0.2479 0.7785 0.8417 -0.0637 -2.0166 0.2444 1.6294 0.0674 0.0528 0.2568 -0.1293 -0.3442 -0.5131 -0.5096 -1.5209 0.3317 0.3817 -0.8892 0.8147 -1.2523 -0.0486 0.5507 1.7736 -0.4714 1.0274 -0.4296 -2.3745 -2.5715 -2.2916 0.4389 1.0036 2.4699 2.0882 -0.1653 0.2341 1.2303 -0.5312 -0.2129 -0.3707 -0.6873 -2.1807 -1.023 -2.1662 1.1337 -0.3454 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BA92C600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.5122 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045977 3 18410853270523146017 11646440 116 17775281664697660728 12236239 1 16950000322536575172 12403259 415 18409445878217143249 12596602 18 16950276321493774289 12730499 353 18342459261855367682 12916748 109 18408887325745678664 13073987 5 18270963445070651232 13533116 47 13973693776133178630 1420 363 18409171013316329515 14461889 52 18260829353771798058 14933364 13 18411703184068060753 15081414 286 18273213131587256632 15183329 4 17060336323153478341 15799311 1 16702026421911425479 1768 85 18058161920337897065 17844677 252 18341899563002597145 1813 80 12895063042125546371 18335252 98 18335709372525270795 18608769 82 18337674238411358995 19489759 90 17167861959496654217 20511986 3 12540980762781626657 20645477 56 18409725192244853902 20645477 70 17918280827181265702 21033648 29 18338503201665220073 21792961 116 18340783580892438430 220451 1 15195570091476598095 221357 26 18131345276437518584 22224240 67 13118003331805297904 22289505 5 18273491261211223920 2303208 19 18409456873317635683 23559900 14 18343016701381488002 3004659 81 18336547102308354278 3545911 37 18413108385682351008 46194498 28 18342461435235979140 474229 33 18334577954118332563 495365 180 17346020265272699440 5104073 3 18337387137211970985 5312625 73 18413669123558848747 53794403 172 18117843419820060908 6442390 28 18260265248240448315 7495541 125 18413107247072840954 9996256 80 18343580776569270879 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.3 16.24 2.24 1.23 16.09 0.35 -0.27 -0.74 -1.19 -0.65 0.34 -0.03 -0.19 2.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 854.41 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 7 8 4 2 3 10 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.14 21 0.5 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.06 5 -0.14 6 0.14 7 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings 21 0 0 0 4 4 0 0 1 1