3762 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 8 8 8 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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 6 35 15 37 17 38 5 8 22 6 7 18 9 19 10 20 21 11 12 23 13 14 24 25 26 27 28 29 30 31 32 15 33 16 34 17 17 36 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 1 1 1 1 2 1 2 1 1 5 4 6 7 18 3 1 6 1 5 9 19 3 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 -1.0291 3.365 4.811 -3.0053 -1.5799 -0.7267 -1.2996 -3.2986 0.7625 -2.1641 -2.9619 -4.768 1.3794 1.4624 2.748 2.8312 3.474 -1.3235 -0.9056 -0.257 -1.4513 -3.2642 -2.7774 -1.8604 -2.0556 -3.2228 -3.3833 -3.3836 -1.8854 -5.0054 -5.0112 -5.4278 0.8103 0.9812 -1.954 3.3845 2.7073 5.1448 0.6132 -2.085 0.1895 0.3099 0.4809 -0.0676 1.9634 -1.0819 -0.0012 2.5081 -1.9587 -1.2209 -1.0829 1.1385 -1.0225 1.1988 0.1183 -0.0595 -1.1278 2.0901 2.5854 0.8992 -1.4586 3.5317 1.9005 2.5356 -2.9622 -1.555 -2.0983 -0.6127 -2.2613 -0.9058 -1.9689 1.9917 0.4208 2.094 -2.7825 1.0512 2.0109 -0.9414 -0.2612 -0.0667 -0.3778 0.7938 -0.6961 0.2269 0.5084 -1.8281 -0.9759 0.6121 -0.0907 0.8555 -0.3527 0.5937 -0.0105 -1.2971 0.9909 -1.0051 0.1946 0.7234 1.1101 -2.0711 -2.7322 -1.5528 -0.8433 -1.9037 -1.1125 1.4924 0.8546 -0.2044 -0.3591 1.3238 2.238 0.8647 -1.1056 0.0423 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000EB200000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.6667 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.677 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11759241 127 18260830453272921660 12403259 415 18271795861710580240 12932764 1 18188210875348292954 13705890 14 18271804588883184562 15375462 189 17632013156061905643 16945 1 17917130784667133656 17357779 13 18189878955242722389 17834074 16 18343584044659425535 17844478 74 18410853278532799229 1813 80 18187652457160368717 18186145 218 18265336101625812144 18522851 268 18410569570120431980 187816 3 16950562216260299355 19141452 34 18271527598032055823 192875 21 16732987543767524420 19433438 38 18408882915304804614 200 152 17989490735818027258 20645477 70 17988075591264984119 20871999 31 18114450224405206775 21501502 16 17750502980174898536 21524375 3 16811787102615660293 21713013 43 18340211795357761854 22802520 49 18268136583211374796 23402539 116 17749101201538812020 23557571 272 18260545623731651501 23559900 14 18051120399161070338 2871803 45 18335414669075746519 3268164 11 17749102279485907077 58051976 100 18192715540249196767 6049 1 18411692158449467293 81228 2 17967816024883160753 83771 10 18272652385083134067 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 327.26 7.91 2.19 1.28 0.86 0.7 0.1 -3.12 -0.66 -1.22 -1.15 -0.49 0.35 1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 662.336 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 192.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 45 56 30 33 39 54 52 35 46 13 15 42 41 49 36 50 32 2 51 26 47 20 53 44 17 31 38 24 48 3 40 9 29 27 43 22 11 25 16 1 55 37 12 34 7 21 28 6 19 18 14 10 23 5 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.08 2 -0.53 22 0.36 3 -0.53 33 0.15 34 0.15 35 0.4 36 0.15 37 0.45 38 0.45 4 -0.9 5 0.27 6 0.42 8 0.27 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 10 hydrophobe 1 2 donor 1 3 donor 1 4 cation 1 4 donor 3 8 11 12 hydrophobe 6 9 13 14 15 16 17 rings 17 2 0 2 0 0 0 0 1 10