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-2.2114 2.2455 1.0875 -1.9321 -0.7141 1.4911 1.5951 -1.4454 0.904 -0.8678 0.8512 -0.378 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E965800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.5127 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.879 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18412261723132565916 10165383 225 16845860096810155719 10369192 42 17060345123868288351 10580692 12 18411418415453093530 10625338 86 18342451578586429184 10670039 82 18411133632375398289 10951579 204 18266478533516367092 11135609 187 18048027477485084933 11135926 11 15554448483775653126 11434127 23 18059007272596064005 11477941 20 18130210649705172765 12082328 90 16343714217897597946 12104220 1 18333734650011303483 12655364 131 16733531728745332866 12664476 115 18060136561516120904 12758862 11 18200591522913049018 13073987 5 18335420132353528126 13560911 43 18261672670474026649 13726171 33 18198628722969657361 13885169 127 18411699890397947910 14068700 675 18188773972137685285 14118638 360 18260825977674788890 14395042 24 18188506713988845353 14932701 244 18059864947974447057 15183329 4 17060614491332158958 15289351 153 18339069412258233946 15328684 2 18041263384686480408 15347590 135 18040444295911021259 15419008 47 17988641934221399169 18603816 31 12324241723921458883 19611394 137 17972328575644837795 20721686 146 15265961866308238163 21927370 108 18195247948295689895 22956985 138 17323251780633780163 25019877 29 17131567128141005631 3383291 50 18334860566570618435 4197921 191 18187933914830837340 437795 83 17703790289310710320 44802255 64 17775280573670953590 48014 12 18186804655953991133 484985 159 10015572871373006553 58083652 198 15864077598234927748 58902169 19 12967127246708726874 59521270 166 10519724275487554219 6201320 215 18271238323167843744 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 648.65 26.5 4.25 1.28 66.74 5.27 0.01 2.04 1.52 -10.9 0.5 -0.77 0.18 1.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1402.878 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 15 18 7 19 20 10 14 4 11 13 16 2 8 3 21 12 17 6 5 9 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 47 1 -0.08 10 0.03 11 -0.18 12 0.2 13 0.04 14 0.23 15 0.08 16 0.42 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 0.66 3 -0.65 30 -0.15 31 -0.15 32 0.63 33 0.28 34 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.5 6 -0.57 7 -0.57 8 -0.09 9 0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 3 4 29 anion 5 1 7 9 13 14 rings 6 10 15 18 19 20 21 rings 6 13 14 22 23 26 27 rings 6 17 24 25 28 30 31 rings 33 0 0 0 1 1 0 0 1 1