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-0.4416 -0.7962 2.532 1.3777 -0.8627 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CF900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.704 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18194690272171718430 10305334 12 17345770576632132467 10928967 22 18334010610434707346 11387372 6 17844830117709793974 11607047 403 18118684315177936553 12156800 1 16304340560831362529 12608794 3 18341625805955315453 13135754 10 17676779668992168425 13690498 29 18260831518788631876 14114206 34 16371266905515783140 14856354 85 17168152195494745792 14950920 106 17916586591194434538 15484559 13 16957285510594769973 20764821 26 17605563364880149258 22907989 373 13985202467241385995 3383291 50 18335126575743973607 5080951 261 17678712615340325268 508706 21 18338782482177302270 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 783.36 12.12 5.58 3.76 30.34 2.7 -1.16 4.24 -4.58 -5.44 4.02 -4.65 -1.56 1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1693.984 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 432 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 37 21 18 34 56 32 36 2 16 33 8 35 38 15 49 10 27 25 11 4 51 42 47 19 17 40 20 13 3 55 52 14 45 39 31 58 6 46 5 57 48 7 43 53 44 22 24 28 54 26 29 30 12 50 23 41 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.68 40 -0.15 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 34 rings 6 19 21 28 30 32 35 rings 6 31 36 37 38 39 40 rings 40 3 3 0 0 0 0 0 1 1