70615821 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 8 8 8 8 8 6 6 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 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 9 10 11 12 12 13 13 14 15 16 16 17 18 19 19 20 20 21 21 21 22 22 23 23 24 25 25 25 26 26 26 7 10 11 26 17 27 49 27 12 13 16 14 15 11 17 19 10 21 28 29 22 20 14 30 15 31 32 33 18 34 18 36 23 35 24 37 38 39 40 25 41 24 42 43 44 45 46 27 47 48 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 10 1 9 22 25 41 3 1 16 6 34 18 17 36 3 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 4.8432 -3.2479 -3.3585 -0.3583 -0.7496 0.7967 3.5141 -4.0968 5.9354 5.2753 -4.1563 1.7464 1.2059 3.1051 2.5645 -0.6199 -3.0423 -1.6239 -5.037 -5.156 7.4349 5.1316 -6.0366 -6.0962 5.5889 -2.447 -1.1158 5.4877 5.7375 1.4468 0.5045 3.8403 2.8666 -0.8558 -5.0007 -1.4489 -5.2208 7.9337 7.6502 7.8764 4.6585 -6.7686 -6.8757 6.2242 6.1681 4.7212 -2.9567 -2.2668 0.5184 1.0731 -1.3608 2.3853 -3.4316 -1.7526 1.6709 1.2701 0.6539 -0.6472 -0.2376 -0.7261 2.1722 0.9693 1.9717 0.769 1.8783 1.4693 1.149 1.2849 -1.4751 -0.3862 -1.0732 0.5357 -0.8442 -2.4953 -2.3695 -2.4533 -0.0747 -1.6964 2.72 0.5793 2.3636 0.2322 2.6833 2.3593 0.3335 -2.5496 -0.9699 0.6731 -0.6639 -0.7131 1.0269 -1.427 -2.7917 -2.6598 -3.1617 -3.333 -2.139 -3.5071 -0.3073 0.7962 1.2095 0.3208 1.8094 0.4185 -0.069 -0.1912 -1.6691 -0.3798 0.0028 1.3087 -0.7156 1.0651 -0.9594 0.6734 0.4586 0.1361 -1.0058 -0.6178 -1.6523 0.6613 -1.6266 -1.4326 0.7044 0.184 0.8777 -2.4915 -1.9127 2.199 -1.4473 1.7625 -1.8547 1.3662 -1.1666 -0.5547 -0.4695 -0.8716 -1.4758 -2.6148 1.5721 -2.261 -1.9144 -0.1323 1.6191 0.7315 0.2862 -0.8729 0.7545 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435830D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.1945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.81 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 12613044907161223194 107951 10 17312823788342154043 12555020 224 18410291428222835541 13402501 40 18412265051294182286 14251740 79 18412549820816686249 14910302 57 18262504970495333853 14931854 50 18409728430650494358 15052358 14 18408602569419345558 15183329 4 18334012783191766670 17857418 61 18410853240010014360 19958102 18 18260535749696556415 20028762 73 17418372502235321926 21279426 13 18410568517890276439 21315763 87 16630519635880616790 21781051 124 17895766226627659051 22393880 68 18338503184791058997 23559900 14 18340766060729626528 3004659 81 18335138704942821460 3383291 50 18343299296807476258 4015057 19 18130228275713521769 4058900 60 17532081710310715003 437815 12 18060144241197421960 5104073 3 17489587870071415953 5718773 13 17774432902014129063 58260988 393 13110695959766941811 59755656 215 18409162195258042647 6138700 20 18410288082274792719 6437827 68 18335136479796418674 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.3 17.08 3.09 1.48 10.15 1.45 0.24 4.7 9.23 -0.24 -1.37 0.43 0.07 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1107.187 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.1 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 41 51 4 12 30 17 62 29 46 35 19 11 60 27 34 32 44 38 43 40 42 15 2 22 20 55 59 23 16 28 45 49 9 50 33 54 3 56 61 21 13 53 58 18 63 10 52 47 57 31 7 37 26 8 14 24 36 48 5 25 39 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.16 10 -0.06 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.18 17 0.47 18 -0.14 19 -0.15 2 -0.36 20 -0.15 22 -0.29 23 -0.15 24 -0.15 25 0.14 26 0.34 27 0.66 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.65 41 0.15 42 0.15 43 0.15 49 0.5 5 -0.57 6 0.03 7 0.08 8 0.09 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 27 anion 6 6 7 12 13 14 15 rings 6 8 11 19 20 23 24 rings 27 0 0 0 2 0 2 0 1 1