6433090 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 10 7 15 16 10 34 35 15 23 6 8 9 10 7 25 26 27 28 11 13 12 14 17 29 18 30 19 31 20 32 24 23 33 21 36 22 37 21 38 22 39 40 41 42 43 44 45 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 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 37 38 39 40 41 42 43 44 45 0.2032 -3.1749 0.7163 -5.1681 0.6796 -0.7737 -1.8612 1.2003 1.7023 0.5312 2.038 2.9897 0.787 1.2443 -4.0883 -3.678 2.5049 3.9058 1.254 2.1605 2.1129 3.4913 -4.919 -3.8583 -1.0853 -0.8077 -1.6576 -1.959 2.3776 3.3397 0.1459 0.2322 -3.1421 0.6242 0.9045 3.1767 4.9402 0.9546 1.8385 2.4784 4.204 -5.6452 -3.7807 -2.948 -4.6935 0.6059 0.2159 -1.5958 -0.7064 -0.1322 -0.4206 0.5579 1.2869 -1.1515 -0.3058 1.9012 -1.0774 1.8303 -2.0517 -0.6102 0.6834 3.1744 -1.99 3.1036 -2.9642 3.7756 -2.9334 0.0981 -1.294 -1.4291 -0.4149 1.5873 0.5668 1.4646 -0.3846 1.33 -2.1437 1.3624 -1.8046 -2.3879 3.6966 -1.9719 3.5694 -3.701 4.7659 -3.6455 0.2142 -0.5714 -1.8998 -1.964 -2.6901 0.2289 -2.3904 0.4049 -0.3831 0.1656 -0.3154 -0.019 0.2008 -1.9306 -0.9035 -0.2407 1.1623 1.1162 -0.3387 1.3977 -0.577 0.2822 1.4886 1.6393 0.6189 1.2223 1.4886 -1.6279 -0.1427 1.2619 -0.0046 -1.4038 -1.835 -0.9938 1.876 1.4818 2.0463 -3.3792 -1.7861 -1.2521 -0.0485 2.423 2.3697 0.8741 1.6278 2.2798 -2.4461 -1.6032 -1.8569 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062294200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 81.2921 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 10165383 225 17970359319811237716 10382601 240 18270131226359096209 107951 10 17833566956644023812 1100329 8 18337674221758952090 11135609 12 16951706876748321995 11578080 2 17968366858428035197 12549972 3 17822285744136546321 12553582 1 18338511915863732627 12633257 1 18131073706292948967 13004483 165 17687455776388953931 13134695 92 18336255752288850045 133893 2 17978750740908697612 13533116 47 18335986454494223435 13544653 18 17969503693184300290 13583140 156 18408600396830395823 14251757 17 15213884609078518042 14787075 74 18335424560828280974 14955137 171 18060143137253482150 16945 1 18187364320409833046 17349148 13 17489006194729788495 17868525 174 18263923237943555089 17980427 23 17560784520945383081 17980427 26 18268420425026185484 1813 80 18270124487449601878 18681886 176 17274830206698543012 18785283 64 18115023134166656872 19078846 21 18269006280082303217 20600515 1 17839746958709798809 20739085 24 18201996599772437098 21421861 104 18197801945611608401 21524375 3 17983858062224276628 2255824 54 18410576209971092219 229495 10 18115013139782631750 23419403 2 17969478464751807404 23558518 356 17477763945522522836 23559900 14 17385446523146332739 25222932 49 17408510102373973583 298252 57 17201371912319874124 312423 11 18201998880664055727 345986 75 17899687964800883994 3759504 43 17688032328952850068 394222 165 18057607761823405648 458136 41 18189620620980336581 474 4 18122349248872749413 5104073 3 18342190985856419043 5895379 119 17201665275834547929 633830 44 18126574658814610429 6442390 28 17758967299679174176 6786 2 17829902279977244268 7097593 13 18341324514073581411 7471813 234 18342170029724693489 81228 2 17335064455750135728 9841814 1 18340499875909732027 9999458 23 18263931101775252028 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 473.1 7.84 3.92 1.96 12.2 2.32 0.95 -3.46 -2.23 -6.01 -1.59 0.29 -0.33 -1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1029.781 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 256.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 20 19 22 17 21 18 23 4 10 16 12 11 5 6 9 15 13 14 7 8 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.57 10 0.57 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.01 16 -0.3 17 -0.15 18 -0.15 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.18 29 0.15 3 -0.8 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.35 7 0.26 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 donor 3 2 4 15 cation 5 2 4 15 16 23 rings 6 8 11 13 17 19 21 rings 6 9 12 14 18 20 22 rings 24 0 0 0 0 0 0 0 1 2