6604918 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 17 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 1 1 2 3 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 11 11 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 21 21 22 20 12 6 9 12 6 10 8 12 7 8 11 13 16 23 24 14 15 14 25 17 18 26 19 27 28 29 30 31 20 32 21 33 34 35 36 22 22 37 38 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 4.991 -0.8159 -1.8001 -2.7547 0.578 -1.6522 -0.3672 0.7564 -3.1579 -2.5673 -0.2053 -0.6854 2.1516 -1.3254 -3.7956 -3.6815 2.8279 2.7778 -4.2961 4.146 4.0959 4.78 -3.1436 -3.8278 0.7768 -1.2129 -4.5877 -3.6097 -3.7299 -3.0362 -4.6878 2.3294 2.253 -3.5447 -5.2047 -4.5286 4.5894 5.8067 0.9652 -3.7247 -1.6534 0.549 -1.9495 -0.2424 0.2842 -0.6697 -2.1896 1.8861 1.6707 -2.5027 -0.1925 2.4907 2.7315 -2.3041 0.1215 -0.0597 3.1142 0.5736 0.3924 0.7091 -3.1906 -1.5864 2.1331 3.569 2.1844 3.6378 -1.3241 -2.9461 -2.7341 0.0145 -0.3036 3.6959 3.7194 2.224 0.498 1.0604 -2.2981 -0.0366 0.1458 0.2791 0.1017 0.2316 0.2464 0.198 0.1252 0.3273 0.2808 0.0634 0.2617 0.3259 0.3795 -1.2964 -0.9123 1.4964 -1.0107 -0.8509 1.558 0.3842 0.5725 0.7477 0.2803 0.3583 0.9055 0.9685 -1.7822 -1.905 -1.2967 -1.873 2.4163 -1.5555 -0.9324 -1.605 2.5196 0.4474 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0064C87600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.1209 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.685 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18199163219107062624 10411042 1 17834674181352957850 10498660 4 18412547583139192400 11640471 11 17749403589186151356 12173636 292 18411416181078043716 12236239 1 17749943488234750114 12390115 104 18199766781522537697 12403814 3 17458343005469388861 12553582 1 18194969766603645595 12788726 201 18189621711981196938 13140716 1 17905042904298099507 13965767 371 17969773082555575960 14739800 52 18120646097346630512 14790565 3 18338813307147055385 15806764 133 17774730856627717664 15842332 3 17895185637047951738 15961568 22 17836638996437897360 16752209 62 18410289250458366114 16945 1 18339360897659083714 17357779 13 17986659566580826071 173720 79 18115010914789313225 18186145 218 17775294845999686456 204376 136 18265333915424622849 20510252 161 18272089426249654242 20715895 44 17318720267286407605 20871999 31 18341619247392516180 21641784 216 18259984916067553661 22149856 69 18122361086472862233 22182313 1 18269291087990642943 2255824 54 17476643075275201401 22620623 9 18060420243974165919 23366157 5 17612881396182763203 23402539 116 18199739405190158543 23419403 2 17058345202448652689 23557571 272 18130227176845030208 23558518 356 18261391122272310650 23559900 14 18201162045046299660 23598291 2 17894629253935832898 25147074 1 18261099730437204762 2748010 2 18268723726984586803 283562 15 18341043112390980827 350125 39 18409735097141623817 394222 165 17827078398951593713 458136 41 17981060625675698673 53917941 68 18266157492805033293 68521 5 18339359789910689171 7364860 26 17693371148878005010 77492 1 17821725070378083058 7808743 9 18408611344533910148 81228 2 18341619277362452298 84936 182 17696747762093445025 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 433.81 9.23 3.62 1.34 6.53 1.09 0.45 -4.78 2.71 -6.2 0.51 1.8 -0.31 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 931.853 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 5 4 2 7 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.18 10 0.17 11 -0.15 12 0.84 13 0.09 14 -0.15 15 0.14 17 -0.15 18 -0.15 2 -0.57 20 0.18 21 -0.15 22 -0.15 25 0.15 26 0.15 3 -0.48 32 0.15 33 0.15 37 0.15 38 0.15 4 -0.62 5 -0.66 6 0.43 7 0.09 8 0.28 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 19 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 6 13 17 18 20 21 22 rings 6 3 5 6 7 8 12 rings 6 4 6 7 10 11 14 rings 22 0 0 0 0 0 0 0 1 4