62959 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 9 9 9 8 8 8 7 7 7 7 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 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 24 24 25 26 26 28 28 29 29 17 25 30 21 27 45 27 14 15 16 13 38 39 16 18 18 22 24 12 13 14 31 13 15 32 33 34 35 36 37 17 19 20 20 40 21 23 23 41 27 25 26 28 29 42 30 43 30 44 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 11 12 13 14 31 1 1 12 11 15 13 32 2 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 2.3539 -1.5873 -0.6586 -2.6814 -5.0359 -5.7076 2.9926 7.1519 0.6803 -1.6761 4.8438 5.2602 5.7459 3.3593 4.0436 1.6351 1.3729 -0.6262 0.0462 -0.9627 -2.3755 -2.9892 -3.4002 -1.413 -1.3775 -1.1917 -4.836 -1.1241 -0.9383 -0.9044 5.2323 5.9483 5.3137 2.892 3.1028 4.1854 3.9162 7.5171 7.2422 -0.185 -3.7041 -1.2149 -1.0972 -0.7665 -5.9891 -3.4259 1.9187 5.8714 -3.579 -2.8047 -0.8603 -0.7621 0.3211 -0.2124 0.3915 0.5858 -0.828 -0.079 0.6243 -1.6996 -1.1661 -2.519 -0.5914 -2.9184 -1.955 -2.3945 -0.0636 -1.3365 1.803 2.5335 2.462 -1.6088 3.9049 3.8335 4.5549 1.3578 -1.071 -0.3476 1.2004 1.0742 -2.4335 -2.1929 0.581 1.1509 -3.979 0.7497 1.9109 4.4665 4.3397 -3.0234 0.2514 2.2275 -0.2016 0.0212 -0.8526 0.1466 0.1263 -0.8347 0.0067 -0.1195 0.2584 0.4656 -0.7457 0.0627 0.4035 0.0976 0.1634 -0.0121 0.1278 0.0345 -0.0327 -0.2052 -0.1719 -0.1384 1.0548 -1.3529 -0.2592 1.0335 -1.3742 -0.1809 0.9062 1.262 -1.7041 0.8691 -0.9022 -0.3973 1.3737 0.0808 -1.4195 0.1679 -0.3026 -2.2899 1.9625 -2.3195 -0.9293 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F5EF00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 110.2343 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.987 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18266447716703978559 10670039 82 18337682940853520094 10937287 8 17762335817034384228 1100329 8 18193842763296155811 11045515 52 18334852848877961789 12107183 9 17613144180111103266 12166972 35 17895193367350755398 12788726 201 18260820480084586250 13140716 1 18337957916674604946 138480 1 15600887074043933924 14068700 675 18335420209863127292 14347332 77 18340202995318516350 14394314 77 18410579496101381401 14400156 266 18131083640869056301 14955137 171 18264781041643839171 15439362 3 17833260205895389829 15961568 22 18411705413203788014 16087824 20 18410575042869115941 18336668 15 18040998492129749023 19427546 62 17329144672641401245 19611394 137 17825401931087041834 20600515 1 18271257109243656141 20642791 178 17900827364079847253 21033650 10 18118429297210137310 21049683 271 18116434928629177591 21304253 13 18412829122914653529 21641784 216 18336558157000052988 21796203 349 17901986171968070723 22122407 14 15357992165725450918 221357 26 18272936029524919686 22907989 373 18192694683761238221 23558518 356 18045786684537747267 23559900 14 18050000292267771850 24771750 20 17831022686758007743 283562 15 18336263461739562386 3178227 256 18263938773468096859 335352 9 18410570734879898319 3380486 145 18336558118794006305 350125 39 18050853217054441603 4197921 191 18187646925907305076 469060 322 18410300198224639072 474 4 16971662625744329937 6677587 24 15294030043468526309 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 558.03 10.74 6.09 1.01 14.09 7.89 0.15 -6.09 -1.7 -5.59 -0.2 -0.23 0.85 -0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1250.026 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 296.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 2 3 5 6 4 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.19 10 -0.3 11 -0.19 12 -0.19 13 0.06 14 0.46 15 0.46 16 0.41 17 0.19 18 0.41 19 -0.15 2 -0.19 20 0.09 21 0.47 22 -0.05 23 0.03 24 0.1 25 0.19 26 -0.15 27 0.71 28 -0.15 29 -0.15 3 -0.19 30 0.19 31 0.1 32 0.1 33 0.1 38 0.36 39 0.36 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 5 -0.65 6 -0.57 7 -0.84 8 -0.88 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 8 donor 3 5 6 27 anion 3 9 10 18 cation 6 10 18 20 21 22 23 rings 6 24 25 26 28 29 30 rings 6 7 11 12 13 14 15 rings 6 9 16 17 18 19 20 rings 30 2 2 0 0 0 0 0 1 1