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3.7434 3.5891 3.7681 2.791 -1.1234 -0.9128 -1.5423 -0.2436 1.5908 -3.6127 2.3451 0.4558 0.9371 -0.1024 2.4165 1.9792 0.5979 2.281 0.3559 -0.2067 1.2272 2.4294 3.4572 2.6338 0.2709 1.5947 0.1076 -0.1961 -0.3445 -1.0951 -0.4821 0.9295 -0.0942 2.0044 -0.6443 -0.0682 0.0022 1.1787 -0.5672 -2.4732 -1.4257 0.9128 -0.7159 -1.4 -1.7315 0.6051 -3.3021 -2.769 -2.907 0.577 1.2767 -4.2063 1.0706 -1.1932 1.607 3.3724 2.3311 2.3993 2.065 3.2442 0.1466 -0.826 2.4375 3.4677 4.4172 3.2796 3.4383 2.0185 3.6867 2.4435 1.3448 -0.2304 0.3833 0.6812 -0.9679 0.236 -1.2726 -0.0059 -1.4778 1.4377 2.9583 0.4885 -2.913 -2.2266 1.9537 -2.7653 1.4206 -4.3658 -3.4955 -3.0224 -3.2816 1.6251 0.473 0.2492 1.6488 0.1939 1.7654 -4.8209 -3.436 -4.8474 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000052F100000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 236.5574 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.112 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 17969242146787687781 10928967 22 18041554716270302106 11135926 11 17315378039705558756 11991303 11 16591383451134181757 12156800 1 17415029896697960228 12422481 6 18339643334918971497 131258 38 18122333837970772874 13383668 362 18126028000373483875 14114206 34 15575559025077011180 144659 39 15913035478848037442 14747282 125 16486395724536519322 14950920 106 17988635272811512008 15297060 5 17902523910996909028 15324884 4 17751897195875652652 15361156 5 17677060022993094484 15406563 42 17552066716540432152 15406563 5 17917427588904233103 16112460 7 18342174462927612832 19315092 285 18343299292543495249 20764821 26 17895485708679101517 23559900 14 13767930148014949711 3493558 16 18341894142379531683 392239 28 18131071532775766635 4144715 1 17985277269838104907 469060 322 17968939669446642418 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 942.64 13.87 5.45 3.53 2.36 0.22 -1.79 11.44 6.8 -2.81 -0.5 0.25 -3.54 -3.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 2050.002 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 515.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 5 8 1 4 9 10 3 6 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 58 1 -0.17 10 0.65 11 0.5 12 0.5 13 -0.14 14 0.14 15 -0.14 16 0.14 17 -0.14 18 0.14 19 0.5 2 -0.17 20 0.5 21 0.14 22 -0.14 23 0.5 24 0.5 25 0.08 26 -0.14 27 -0.15 28 -0.15 29 -0.14 3 -0.36 30 -0.15 31 0.08 32 0.08 33 0.08 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 0.08 41 -0.15 42 -0.15 43 -0.15 44 0.08 45 0.28 46 0.28 47 0.28 48 0.28 5 -0.36 6 -0.36 7 -1.01 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -1.01 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 9 0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 6 13 17 25 28 31 33 rings 6 15 22 27 30 32 34 rings 6 26 35 36 40 43 44 rings 6 29 37 38 39 41 42 rings 6 7 9 11 13 14 17 rings 6 8 10 12 15 18 22 rings 48 2 2 0 0 0 0 0 1 1