70192479 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 9 9 9 8 8 7 7 7 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 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 16 18 19 19 20 20 22 22 23 24 24 24 25 25 25 21 21 21 16 24 17 25 11 15 28 10 15 15 18 10 13 18 14 12 19 20 21 16 26 17 27 17 29 22 30 23 31 23 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 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 5.8229 3.8504 4.5318 -5.776 -4.6137 1.8207 -0.3008 -0.0368 -2.2323 -1.6314 2.6494 3.9618 -3.6246 -2.4598 0.4241 -4.4287 -3.8452 -1.3725 2.1442 4.7689 4.5283 2.9513 4.2637 -6.2898 -5.1059 -4.0158 -2.0201 2.3121 -1.7442 1.148 5.7943 2.5622 4.8929 -6.1021 -5.9215 -7.3766 -5.7046 -5.7415 -4.2759 0.9878 1.7102 1.9087 0.4369 -2.0491 0.6927 -0.2173 2.1144 1.1989 -0.0516 -0.4323 -0.2918 1.3604 -1.1232 0.8745 0.2725 -0.9705 2.2452 -1.6993 -1.4181 1.0535 -2.8258 -2.6851 1.7462 -2.8378 2.3564 -2.104 1.5715 3.2486 -1.8554 -1.3338 -3.8115 -3.5621 2.0708 2.466 1.6929 -3.6531 -2.2366 -3.2679 -0.837 -1.3987 0.6507 -0.312 -0.7494 0.5232 0.1016 0.6497 0.2204 0.0025 0.3569 -0.094 0.1142 -0.3216 0.4198 -0.2109 -0.4291 0.5422 0.6487 -0.2532 -0.4128 0.4897 0.0387 -0.0719 0.3321 0.2966 -0.4966 0.6521 0.7285 1.0486 -0.6023 0.7275 -0.0825 0.9573 -0.8108 -0.1948 -0.0831 0.9899 0.9017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042F0D5F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.514 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.632 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18410013247348929932 10616163 171 18270962336668940910 10906281 52 17987809497515504829 11135609 187 18263086689915138276 11796584 16 18131636681425597063 12107183 9 17691125929001450032 12236239 1 18334577915136254445 12553582 1 18200580527227084391 12788726 201 17774727450597261377 13167823 11 18412261709741235878 13533116 47 18339923714752900584 14251764 18 18202002119475396921 14528608 73 18408606989415317068 14790565 3 18051696538911545937 15183329 4 18201155460761552173 15196674 1 18411697690578308659 15250474 111 18339355249766650427 15537594 2 18271531978518844015 17492 89 18340487755781885918 17834072 33 18409729551773926342 17844677 252 18335707074654444317 17857418 61 18341044121222738770 18222031 100 15913323593738835672 18681886 176 18337952398475144248 20281475 54 18341891870399373273 20645477 70 18339924805980821806 21033648 29 14405183915839910441 21054139 6 18336263543966387654 21267235 1 18340773619792575762 22950370 63 18413108368497233139 235170 7 17385991875838449775 23522609 53 18129405764244838049 23559900 14 18340759373391070096 239999 70 17917714634685882244 25222932 49 18127689537619269494 3004659 81 18336826386324028490 312423 11 18270690761976397834 314194 84 18270678796108398903 329604 57 18336266846242519194 335352 9 18341889646656249525 3411729 13 16701152318847202624 4073 2 18187088381287647987 4214541 1 18339922589218384873 4280585 95 17407410131253333462 474 4 17967822665113291692 5104073 3 18343017778927916587 6328613 192 18411419467482886193 67856867 119 18408597046866609912 9709674 26 18336835195333945570 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.99 14.41 3.02 0.81 3.93 1.36 -0.06 1.3 -2.41 -0.11 0.28 -0.34 -0.1 -0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1022.014 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 8 30 18 24 14 15 12 29 4 6 26 23 3 17 13 16 27 28 1 9 10 20 7 21 11 19 22 5 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.34 10 0.31 11 0.1 12 -0.14 13 -0.15 14 -0.15 15 0.72 16 0.08 17 0.08 18 0.16 19 -0.15 2 -0.34 20 -0.15 21 1.16 22 -0.15 23 -0.15 24 0.28 25 0.28 26 0.15 27 0.15 28 0.4 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.36 5 -0.36 6 -0.6 7 -0.62 8 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 acceptor 4 6 7 8 15 cation 6 11 12 19 20 22 23 rings 6 7 8 9 10 15 18 rings 6 9 10 13 14 16 17 rings 25 0 0 0 0 0 0 0 1 4