6869610 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 16 8 7 7 7 7 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 2 2 3 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 15 16 17 17 17 18 19 19 20 20 20 8 11 12 20 4 11 18 16 6 11 18 9 10 16 13 21 22 14 23 15 24 14 15 17 19 25 26 27 28 29 30 31 32 33 34 35 36 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 3 16 7 27 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 -2.8455 6.0274 -1.1881 -0.0347 -3.3134 -2.5789 2.405 -4.6565 3.5764 2.4179 -2.4527 4.8332 -5.2677 4.8005 3.6419 1.1091 -5.5886 -1.3079 -5.5652 5.988 -4.9884 -4.9974 3.5644 1.504 5.7252 3.5949 1.1956 -6.2898 -4.678 -6.0446 -0.5002 -5.3527 -6.0256 7.0249 5.5127 5.5239 0.7152 1.3015 -1.4463 -0.7549 -1.9658 -3.1346 -0.6782 0.6229 -1.4142 0.7051 -1.0069 0.6489 1.9973 -0.7452 1.3741 -1.3867 2.6367 -2.8025 2.6061 2.7275 0.0468 0.0809 -2.5 1.2916 -1.3155 2.4574 -2.4847 2.0124 2.7605 3.6252 -3.5188 2.1354 3.5882 3.0794 3.1367 3.0972 0.0421 -0.0071 0.001 0.0275 -0.029 -0.0523 0.0139 0.0253 0.0369 -0.0162 0.002 -0.0004 0.0549 0.0296 -0.0234 0.0209 -1.2671 -0.0341 1.2138 -0.0383 0.8975 -0.864 0.0606 -0.0351 0.0477 -0.0474 0.014 -1.8304 -1.8619 -1.1478 -0.0471 2.1682 1.2352 -0.0396 0.8596 -0.959 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0068D26A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 52.1748 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 33.024 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18411419518357465755 10411042 1 17762619895299879095 12107183 9 18263917740427517018 12390115 104 18341345422280060715 12788726 201 17488749969149049352 13073987 5 18261954149962105746 13103583 49 12468936243304363165 13167372 99 18409728469985506336 14251764 75 18411144597685595345 14429114 114 17907298011485048192 14598715 104 17844797291417416560 14790565 3 18196376927097660249 15196674 1 18410856590216425962 15519825 34 16371588010841920281 15778101 99 18410859884319010084 17834072 32 18411421683168552483 20281389 69 18260547797069453633 20398071 356 9079119985383487145 20621476 21 11747203620618697528 20621476 66 18341617001082597641 20645477 56 18335987488927200743 21054139 6 11383840363882825788 21236236 1 18412261749334808463 21304253 335 18334300885477225356 21401589 2 18335147462554952049 21421861 104 17822839880906507154 21426921 1 18268429212592920399 22950370 63 9006760013379443887 23402655 69 18341048597079723630 23559900 14 18201158750633063718 270888 7 18411136892677900161 2748736 6 18339350882043496561 283562 15 18263358252466162483 2838139 119 18263919952177035269 335352 9 18339080368192480270 3472631 163 18411700971690320766 4214541 1 18410856602974902690 5104073 3 18114175363483206858 59682541 35 18260843601053966777 59682541 52 16988289642690675844 5969126 39 18127403669803637831 6327066 14 18336259060105043949 636775 72 17978228593842128624 77188 2 17401488642551575007 7808743 9 18409444799790020521 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 389.65 15.95 3.56 0.76 1.92 0.43 0.01 -16.05 0.04 -2.66 0.07 -0.93 -0.42 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 800.624 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 227.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 37 14 38 21 8 25 29 7 41 2 13 27 34 11 42 33 5 12 4 31 9 35 40 39 10 16 26 17 19 20 15 36 22 3 28 18 30 6 23 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.29 10 -0.15 11 0.24 12 0.08 13 -0.28 14 -0.15 15 -0.15 16 0.3 17 0.14 18 0.04 19 -0.3 2 -0.36 20 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.06 3 0.51 31 0.15 32 0.15 33 0.15 4 -0.65 5 -0.34 6 -0.34 7 0.09 8 0.37 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 4 acceptor 3 3 5 11 cation 3 3 6 18 cation 5 3 5 6 11 18 rings 6 7 9 10 12 14 15 rings 20 0 0 0 1 1 0 0 1 1