61117500 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 16 9 8 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 10 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 8 19 16 9 6 9 20 13 28 29 8 11 9 10 12 14 13 21 17 22 15 23 16 18 24 16 25 18 26 27 30 31 32 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 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 -2.3299 5.5668 0.0074 -0.7221 3.6302 -2.1324 1.6318 -2.972 0.2478 1.9663 -2.6771 2.6254 3.2941 -4.3561 3.9532 4.2875 -4.0614 -4.9009 -3.0586 -0.4137 1.2251 -2.1084 2.3867 -5.0335 4.7269 -4.4872 -5.9786 2.9103 4.593 -2.6537 -2.8094 -4.1449 -2.3799 -0.4818 2.3626 0.1877 -2.356 0.3198 0.7379 -0.7565 1.1726 -0.5937 1.5677 1.6539 -1.0092 -0.5849 1.2384 -0.0931 1.7391 0.663 -3.3876 -0.7439 -1.3253 2.4527 2.6949 -1.4039 1.9509 2.7099 0.7972 -3.0213 -2.6568 -4.4014 -2.9704 -3.4436 0.7479 0.2397 -0.4211 0.0729 -0.4551 0.0652 -0.0564 0.3521 -0.1605 -0.3032 -0.2381 0.2895 -0.2043 0.3357 0.3884 0.1414 -0.2546 0.0323 -0.572 0.3364 -0.6136 -0.4789 0.4912 0.5645 0.6588 -0.4917 0.0212 -0.7038 -0.3819 -0.5121 -1.5515 -0.4656 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A4943C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.5792 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 15464348285588160657 10366900 7 17275101712934522306 10616163 171 18339927124751699095 11405975 8 18411982481127224048 11552529 35 17845373417707684019 12107183 9 17551803516364008040 12500047 106 18410569578842208993 12555020 224 18409720756298160975 12596602 18 15267048272798672974 13167823 11 18333448763548726866 13544592 145 18339368443984869822 13583140 156 17774434026725997241 14341114 176 18412832395215600472 14386348 63 18410577271059914952 14617045 38 18336839618749177654 14866123 147 17262165726921729448 15042514 8 18262806306439804571 15196674 1 18338236071673107698 15375358 24 18342177752028366735 17492 89 18119812657987721539 17804303 29 18409452500903927741 17834074 16 18409731759255130794 1813 80 17095245812787172476 18186145 218 14851890300116976452 19141452 34 18411420631144138583 200 152 17917988356550330225 20281475 54 18263645219913987381 20645477 70 18130225965210416326 21065198 57 18411981372930871672 21267235 1 18336274486941411321 21279426 13 18121499046910398125 21478907 32 18050849116205212263 21673915 165 18339921648731583126 221490 88 18264496255072906048 23402539 116 18341887490266272741 23558518 356 17752492228685303963 23559900 14 18412822512606778224 23622692 118 18126278881844587535 26918003 58 18344144787089295232 3004659 81 18114466639786367186 3545911 37 18412265034135457328 4214541 1 18410012135015866137 4921388 177 16515697683688832411 5104073 3 18411418453189785416 532947 4 18125444099316716023 559249 180 18187921729549546083 5924683 9 18200307861671415943 633830 44 17095243656681888848 6433294 58 18266459802510204698 69090 78 18410572886199012099 77779 3 18410294705003606337 8809292 202 18334861640443589859 9709674 26 18411985784030998759 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 371.76 10.8 2.87 0.72 4.32 1.89 -0.03 1.19 -0.52 -1.9 0.36 -0.13 0.14 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 782.167 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 23 46 38 32 4 13 25 10 48 21 37 29 40 15 7 17 12 41 44 35 19 5 27 16 34 43 11 47 45 2 22 24 6 36 18 42 9 30 49 26 31 3 39 33 28 14 20 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.33 10 -0.15 11 -0.15 12 -0.15 13 0.1 14 -0.15 15 -0.15 16 0.19 17 -0.15 18 -0.15 19 0.23 2 -0.19 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.57 4 -0.55 5 -0.9 6 0.12 7 0.09 8 0.1 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 19 hydrophobe 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 6 8 11 14 17 18 rings 6 7 10 12 13 15 16 rings 19 0 0 0 0 0 0 0 1 2