66977 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 7 7 7 7 7 7 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 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 15 17 16 18 17 39 40 17 41 42 18 43 44 18 45 46 8 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 15 31 32 16 33 34 35 36 37 38 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 -5.9477 5.9295 -8.2221 -7.4805 8.1715 7.4269 -0.6801 0.7419 -1.7217 1.7856 -3.1644 3.207 -4.2518 4.2494 -5.6821 5.6779 -7.1505 7.1111 -0.8229 -0.8274 0.8839 0.885 -1.5373 -1.6042 1.6301 1.6558 -3.3429 -3.2666 3.3587 3.3304 -4.0985 -4.1232 4.0896 4.1149 -6.3638 -5.8222 5.821 6.3657 -8.1537 -9.1243 -6.7947 -8.4155 8.1121 9.057 6.7466 8.3447 0.564 0.5694 -0.1682 1.7056 -0.1392 1.911 -0.5736 -0.5182 -0.4396 -0.6195 -0.5788 -0.5974 -0.5036 -0.7395 -0.5718 -0.7069 0.6666 0.7395 0.2302 -1.5231 0.4198 -1.3378 -1.2067 0.5324 -1.5476 0.2118 0.2043 -1.5359 0.3411 -1.4147 -1.3223 0.4309 -1.6829 0.0711 -0.5553 -1.5164 -1.5426 -0.8345 -0.9879 0.0122 2.4059 1.8042 -1.0517 0.1035 2.6575 2.0634 0.0291 -0.1533 -0.2176 -1.2824 0.3384 0.9999 -0.2582 0.3048 0.8544 -0.809 0.3592 -0.2434 1.4378 -1.3564 0.9131 -0.8247 -0.4445 0.3529 -0.9903 -0.7869 0.8553 1.0195 1.6169 1.3491 -1.3725 -1.5126 -0.388 -0.1682 0.3026 0.4775 2.1514 1.9984 -1.892 -2.0834 1.772 0.374 -0.129 -1.6693 0.3747 -0.6446 -1.5433 -1.6623 -0.099 0.7696 1.093 1.4034 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000105A100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.0889 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.56 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 17346884455938038299 12091667 2 17676496060207768739 125118 31 18040441009865439284 14123256 10 16056881329482497951 14123256 34 10663818572551954867 1420 363 9727632787111411407 14251764 46 17489871531064724722 14429380 56 17632290199112518936 14598715 104 18335410262418513585 14729087 3 18114180822454996789 15716309 27 8646764487597514827 17093844 174 18259989293019120347 20554085 129 18333724732768053754 20621476 8 15213017141912625539 21095086 128 13039192494162338364 21150785 3 15985105210357931649 21267235 1 10087640403284710291 22224240 67 18413109472156544406 22896161 15 14836404718232263071 23035841 295 13767929039512018875 23081809 10 16056610802309320794 246663 6 9583519823617403841 28498 318 12757142493970710530 300161 21 18410295808726110714 328311 84 8646771097066789224 33532 11 11169907299602333728 4325135 7 16200433567652509220 445580 167 16630806612225169512 5047190 47 16127519553743308616 5283384 27 18343018904399147452 8209 1 16559033783172223675 9995097 26 12679173942501299789 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 340.55 28.95 1.19 1.16 1.4 0.47 0.05 10.89 3.3 -1.61 0.13 1.52 0.07 2.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 632.211 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 3 6 15 16 8 18 4 19 9 17 11 21 12 2 23 20 22 5 14 13 10 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.7 15 0.25 16 0.25 17 0.55 18 0.55 2 -0.7 3 -0.85 39 0.4 4 -0.85 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 5 -0.85 6 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 donor 1 4 donor 1 5 donor 1 6 donor 4 1 3 4 17 cation 4 2 5 6 18 cation 18 0 0 0 0 0 0 0 1 3