5389004 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 8 7 7 7 7 6 6 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 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 17 7 10 11 8 10 12 9 11 13 6 14 39 7 8 9 25 26 27 28 29 30 31 32 33 34 13 35 36 37 38 15 40 16 17 18 20 19 21 22 21 41 23 42 43 24 44 24 45 46 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 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 14 5 40 15 16 17 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 -1.1833 4.2715 3.5376 3.5795 0.5656 1.9294 2.9033 2.144 2.1808 4.4866 4.5211 3.8934 3.9175 -0.5196 -1.807 -2.9407 -2.0686 -4.2512 -3.4895 -2.777 -4.4861 -5.3554 -3.8822 -5.17 2.7355 2.7596 1.4928 1.8463 1.9064 1.5298 5.521 4.4169 4.4744 5.5563 4.8812 3.2162 3.2533 4.9168 0.4227 -0.2483 -3.6962 -1.7946 -5.5139 -6.3702 -3.7334 -6.0283 2.8292 1.1115 -0.7805 -0.7586 0.9548 0.461 1.6466 -0.3724 -0.354 0.3201 0.3388 -2.0051 -1.993 0.1464 0.5018 -0.4551 1.98 0.0633 2.3998 -1.851 1.5098 -0.8036 -2.7062 -2.1836 2.2869 2.2986 -1.2546 0.2275 0.258 -1.235 -0.0467 1.0009 1.0322 -0.0268 -2.3282 -2.8047 -2.7891 -2.308 1.9578 -0.9008 3.4645 -2.314 1.8598 -0.4118 -3.7823 -2.8486 0.0069 -0.0262 -1.4737 1.4682 0.0299 0.0099 -0.0109 -1.2685 1.2946 -1.2502 1.203 -0.7653 0.7683 0.0242 0.0114 0.006 0.0024 -0.0074 -0.0113 0.0137 -0.0157 -0.0127 0.0083 -0.0049 -0.8874 0.8612 -1.3016 -2.1405 2.1657 1.3573 -1.2815 -2.1093 2.0535 1.2111 -1.1208 -1.0945 1.131 1.098 0.0314 0.032 -0.0177 0.024 -0.0259 -0.023 0.0143 -0.0091 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00523ACC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.9877 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18197477581428811074 10369192 42 17341227622604941160 10616163 171 18411139155856542415 11405975 8 18271810064375747481 11552529 35 17560520728576091263 11796584 16 18197220248337027318 12107183 9 17903066733825440801 12236239 1 17749106690406796017 12553582 1 18268985565349643375 12616971 3 17167859729601649113 12788726 201 18408046229768551419 13167823 11 18333729109038819811 13224815 77 18412263930233656801 13583140 156 17774424045232355936 14251751 18 18340484465862992778 14790565 3 17836089970947778177 15042514 8 18409451376234179217 15196674 1 18410855447538814915 15250474 111 18334005073536177251 15352361 1 18339361967601344719 15537594 2 18187941568330417065 15788980 27 18186802461008820355 15961568 22 18189616227699051788 17349148 13 16877936135871710200 17492 89 18410011022440430114 17844677 252 18412831291282378945 17857418 61 18334287665251396275 1813 80 17821450192276129613 18681886 176 18339927112679018100 19958102 18 18115012027665936671 20403669 9 18341051904172957967 20511986 3 17822836654642190585 21033648 29 16988836164320115769 21065201 7 18340204094233401912 21267235 1 18336836389540101267 22393880 68 18339088094648494886 22646028 1 18113335301685699017 23557571 272 18343023302182122313 23559900 14 18271530788770354668 239999 70 18201163243268341766 3004659 81 18187364337289314262 312423 11 18260840297058356189 32027 91 17980474564799221534 335352 9 18410291454920944085 338550 245 18261111812096039426 4214541 1 18410573968335773705 474 4 17241904266296286308 5104073 3 18272652316084031169 633830 44 16298674871348890160 67856867 119 18188488098545458908 6823239 73 18129671803161243078 9709674 26 18409733988480567371 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 468.12 12.54 2.72 1.07 2.36 0.02 -0.01 3.98 -0.04 2.57 0 -1.64 0.22 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1035.707 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 6 9 5 2 8 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 0.54 11 0.54 12 0.27 13 0.27 14 -0.05 15 -0.01 16 0.03 17 0.54 18 0.03 19 -0.14 2 -0.81 20 -0.15 21 -0.18 22 -0.15 23 -0.15 24 -0.15 3 -0.81 39 0.4 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.87 6 0.37 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 cation 1 3 cation 1 4 cation 1 5 cation 1 5 donor 6 15 16 17 18 19 21 rings 6 16 18 20 22 23 24 rings 6 2 3 6 7 8 10 rings 6 2 4 6 7 9 11 rings 7 2 3 4 10 11 12 13 rings 7 3 4 6 8 9 12 13 rings 24 0 0 0 1 1 0 0 1 3