69921306 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 50 51 52 53 54 55 56 8 8 8 8 7 7 7 7 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 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 24 25 26 26 27 28 28 29 29 30 31 31 31 12 15 13 47 14 48 20 49 12 21 24 18 19 25 16 23 45 22 24 21 27 23 27 25 29 13 32 14 33 15 34 20 35 17 18 36 19 37 38 39 40 41 42 43 44 22 23 46 26 28 50 51 30 52 30 53 31 54 55 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 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 2 1 1 1 1 2 1 1 1 1 1 12 1 5 13 32 3 1 13 2 12 14 33 3 1 14 3 13 15 34 3 1 15 1 14 20 35 3 1 16 7 17 18 36 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 46 47 48 49 50 51 52 53 54 55 56 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-0.0074 0.1616 0.0086 -1.1152 -0.4777 -0.9282 1.4164 0.3586 0.5923 -1.0173 1.8754 0.1886 0.5735 0.6984 -1.9703 -1.2724 1.6994 1.2847 -2.2182 -1.9225 -0.3869 -1.7107 0.3564 0.2903 0.529 2.4403 -2.2413 -2.1305 -0.6812 -1.7908 2.4439 0.6957 1.5009 -0.2371 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042AEA1A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.3212 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.959 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260831513829124218 10280341 67 18199453515826130432 10554248 39 18059002870338786798 10906281 52 17918001550848190475 12166972 35 11887664091772473827 12539765 74 17560529391356199471 12895837 130 18268149941076331350 13668630 136 11167938056648386716 13685833 64 7997974570616371246 13782708 43 11169909494156438062 14294032 229 18270959167315457678 14394314 77 18413392046471140937 14598715 104 18408314484588673857 14659021 117 18042129916130399963 14931854 50 17703793604887994632 15183329 4 14620800379118723162 15510800 12 10881672482749967208 1577012 14 18336822087652608842 16126227 98 18342181089381564107 16994733 274 18187362129697372968 1768 4 18343310287981598025 17980427 23 18189051066158473190 19427546 20 18271522125764056519 20982279 24 11671496876485224613 21033648 29 18187366493547467975 21130935 74 17894630322808509115 21298829 104 18410009936061604932 21521721 280 18272095950832737739 23522609 53 16772404924487069779 23559900 14 17917142922582491632 24771293 8 18409729585996768476 3472631 163 18411702097547012238 3504750 166 11891335357609362227 3918712 181 18411975828302724664 406291 66 8790884081719472952 4169191 19 18272933812926500673 4340502 62 16877948213209295322 4403749 210 18335421275558562635 44249763 50 17702932769098619382 474113 269 10953737846124770673 5718773 13 8214148447588047962 6327066 14 18413384345915857118 6695519 79 18192179069054623227 6712543 237 15502096340861457945 6898599 12 17988076824337537582 9962374 69 11675170314820761938 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.62 25.25 3.39 1.3 11.7 0.02 0.03 27.07 2.88 -0.28 -0.87 -0.3 0.39 2.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1262.517 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.2 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 73 18 56 55 22 57 8 34 20 2 37 71 7 68 14 52 33 41 48 79 64 65 11 62 63 75 4 50 19 59 76 3 53 74 31 29 46 42 77 36 54 45 40 60 25 21 12 35 67 44 69 72 78 10 13 23 58 38 49 70 30 39 24 28 51 27 26 32 9 47 66 17 43 16 5 15 61 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.56 10 -0.62 11 -0.62 12 0.54 13 0.28 14 0.28 15 0.28 16 0.37 18 0.37 19 0.37 2 -0.68 20 0.28 21 0.11 22 0.23 23 0.41 24 0.04 25 0.41 26 -0.15 27 0.47 28 -0.15 29 0.16 3 -0.68 30 -0.14 31 0.14 4 -0.68 45 0.4 46 0.15 47 0.4 48 0.4 49 0.4 5 0.05 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.84 7 -0.87 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 cation 1 7 donor 3 5 8 24 cation 3 5 9 21 cation 3 6 11 25 cation 3 9 10 27 cation 5 1 12 13 14 15 rings 5 5 8 21 22 24 rings 5 6 16 17 18 19 rings 6 11 25 26 28 29 30 rings 6 9 10 21 22 23 27 rings 31 5 1 4 0 0 0 0 1 3