6231 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 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 17 18 19 19 19 20 20 20 22 7 43 21 4 7 8 13 5 9 23 6 12 24 10 14 25 11 18 10 26 27 11 28 29 30 31 32 33 15 34 35 36 37 38 16 17 16 39 40 19 20 41 42 22 21 44 45 21 46 47 48 1 1 2 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 1 1 2 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 3 4 7 8 13 1 1 4 3 9 5 23 2 1 5 4 6 12 24 1 1 6 5 14 10 25 2 1 7 1 11 3 18 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 4.5959 -6.0012 2.2293 1.5803 0.0788 -0.6108 3.7255 1.5555 2.4824 0.0208 3.8934 -0.5701 2.0785 -2.1321 -2.0423 -2.7705 -2.8983 4.0557 -4.2632 -4.3747 -4.9575 4.3246 1.6895 -0.0896 -0.4033 1.7677 1.952 2.4543 2.1866 -0.2557 -0.3817 4.3402 4.5514 -0.0672 -0.487 2.5564 2.5395 1.0364 -2.1118 -2.5458 -2.7999 -2.4548 4.3872 -4.6924 -4.4782 -4.5173 -4.9137 4.5622 -0.7501 -0.4266 -0.3456 0.7856 0.9124 -0.4198 -0.1596 -1.6776 1.9866 -1.6167 1.3838 2.0742 -0.1565 -0.327 2.1872 0.8641 -1.6316 -0.7113 1.0052 -1.4907 -0.3258 -1.1601 0.5511 1.0882 -0.5885 -1.9359 -2.4995 2.7061 2.518 -1.5766 -2.5621 1.7406 1.726 3.0211 1.9194 0.7599 -0.9929 -0.1155 2.6866 2.8356 -2.0968 -2.3175 -1.6989 1.4889 1.6191 -1.3108 -2.4067 -1.5582 -1.1922 -0.7884 -0.6311 0.2017 -0.0603 0.3596 -0.2361 -0.2476 -0.0648 -0.398 -0.2306 0.6892 -2.1709 0.254 0.2925 0.1973 0.2631 1.0927 0.0363 0.6057 -0.1453 2.1731 1.2725 -1.1304 1.4278 0.7962 -0.8555 0.76 -0.9763 -1.458 -0.0155 -1.1666 0.5775 0.4632 1.7726 -2.5307 -2.7094 -2.4967 -0.6824 1.0199 -0.7258 0.9947 -1.2424 0.9203 -0.8456 1.6773 0.3425 3.1317 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000185700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 58.3194 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18201143448196812608 10062212 137 18408880750483265931 10447042 23 18408876356541603751 10759866 29 18041850630968941036 11132069 177 17774999106882911950 11578080 2 17604966214207729844 11796584 16 17749389264932629971 12107183 9 17610892396791225120 12166972 35 17894633677557177397 12236239 1 17967534554285384690 12403259 226 18339642239882282612 12403260 363 18409163285979424841 12553582 1 18339662078430622881 12633257 1 18337958887242333409 12670546 56 17676763206218641616 12788726 201 18341902886990936056 12839892 36 18340191995416583074 128620 24 17274824640536614509 13134695 92 15936418831739016238 13140716 1 18197770201434418410 13224815 77 18413114965266280481 13533116 47 17821722810677075402 13583140 156 17458637747214792753 13862211 1 18412820296545824643 14178342 30 18126848183912046000 14252887 29 17274831233042460172 15183329 4 18341890759131939349 15196674 1 18412549829306484569 15375358 24 18343587347789917583 15788980 27 16950282910300192603 15880784 105 16272204189424639199 16752209 62 18411145701291463706 16945 1 18268444450746002776 17349148 13 18408040693360547139 17492 89 18408043991880483562 17862501 102 18334570209653585424 18222031 100 18131069346189103884 18681886 176 18341617040533725820 200 152 17846500340037931825 20028762 73 18202558492721591591 20261772 1 17775283884715788951 20645477 70 18130793360317735055 20715895 44 18044647595482749125 21033648 29 17131255867016911914 21069387 34 17095244687695307040 21267235 1 18340780298999412463 22079108 93 14907887314727750158 23402539 116 18343578559975450943 23557571 272 17988934322815457685 23559900 14 18199754639728996006 2871803 45 18411421708875013853 3004659 81 18334296465496740012 3286 77 18187078442981082116 335352 9 18339929224958597373 34934 24 18197212766598780584 351380 180 18412263943166044487 3680242 22 18337112259246803203 4072396 5 18411689972390215579 439807 62 17676490605604980795 465052 167 18334297569604353354 474 4 17315086682325565276 5104073 3 18410578409442787009 5283173 99 18261383404938551781 5374978 207 18413105078288520984 542803 24 14345793855516606703 59755656 215 18339931424277999222 6913067 236 17703774930106044391 8509985 295 18335130995075436202 9709674 26 18270410399259248759 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 441.01 10.54 2.07 1.27 6.66 0.57 0.05 -2.32 -0.44 0.22 -0.33 -1.65 -0.36 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 948.872 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 241 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.68 14 -0.28 15 0.14 16 -0.28 17 0.14 18 -0.2 19 0.2 2 -0.57 20 0.06 21 0.45 22 -0.18 43 0.4 48 0.18 6 0.14 7 0.48 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 22 hydrophobe 5 3 4 7 9 11 rings 6 14 16 17 19 20 21 rings 6 3 4 5 6 8 10 rings 6 5 6 12 14 15 16 rings 22 5 5 0 0 0 0 0 1 8