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-2.5022 -2.6892 -2.9567 -1.0905 -1.572 -0.2373 4.0943 1.8446 1.1258 -1.1496 -0.1758 -2.647 -2.7224 -0.4141 0.9089 -0.4117 -1.351 -0.6035 -0.4563 3.4517 1.0936 1.6904 1.7288 -0.1756 -1.214 0.5992 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042FB36500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 181.7262 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.167 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18265610064314403430 10721379 63 17696477282338305125 11445158 3 17829862392257718546 11505856 67 18190743231053396964 12156800 1 18125700521131711866 12788726 201 17900264405362404966 14028597 1 17751907266893401379 14068700 686 18264785281072245325 14415361 192 17767678731023338728 15200665 1 18337117876974368130 15664445 248 17690283703337686047 15815584 197 16371571358921416605 16067690 210 17905593746822920560 16114785 44 17898862506609530016 17809404 112 17345184701060877704 19311894 1 17979068620356166295 21716022 299 17413028690756003274 23559900 14 17618784657391417749 24941158 1 17760673385459390777 3493558 16 17548400523997980960 376196 1 18115319855739172245 469060 322 17693396833336680406 50150288 127 17245305085672871484 508180 173 17616279995177132900 59444896 2 17823677832608974995 6695519 79 18126593187878123145 9981440 41 18334871488798811857 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 837.61 10.31 7.91 3.18 5.56 5.73 -2.93 -17.33 0.98 -8.56 2.08 2.25 0.89 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1791.103 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 463.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 40 26 36 19 44 37 43 50 33 46 52 20 17 23 42 35 49 7 39 6 29 30 51 13 45 41 16 28 12 9 24 48 38 14 34 32 21 5 18 11 10 22 47 27 2 8 15 25 31 3 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.18 10 -0.48 11 -0.66 12 0.3 15 0.12 16 0.14 17 -0.14 18 0.57 2 -0.18 22 -0.14 23 0.34 24 0.57 25 0.06 26 -0.15 27 -0.15 28 0.18 29 -0.14 3 -0.56 30 0.57 31 0.06 32 0.3 33 0.3 36 0.18 37 -0.15 38 0.66 39 0.08 4 -0.57 40 -0.15 41 0.08 42 0.28 43 0.28 5 -0.57 6 -0.65 62 0.15 63 0.15 7 -0.57 73 0.15 74 0.15 75 0.5 8 -0.36 9 -0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 7 38 anion 4 13 19 20 21 hydrophobe 6 10 12 14 15 16 17 rings 6 11 31 32 33 34 35 rings 6 15 17 22 26 27 28 rings 6 29 36 37 39 40 41 rings 7 3 10 15 18 22 23 24 rings 43 4 3 1 0 0 0 0 1 2