40573823 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 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 1 2 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 8 5 7 23 24 8 10 27 6 11 6 8 22 9 12 25 26 13 14 11 15 16 28 29 30 19 31 20 32 17 33 18 34 18 35 36 21 37 21 38 39 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 5 2 6 8 22 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 0.4076 0.3947 1.845 0.076 -0.2264 -0.6993 0.4053 0.6823 -2.1691 2.2962 1.4765 1.0801 -2.9664 -2.7469 3.6868 2.0927 4.2734 3.4747 -4.3417 -4.1221 -4.9194 -1.1153 1.3532 -0.1227 -0.633 0.952 2.5026 2.115 0.5503 1.0949 -2.5303 -2.1374 4.334 1.4801 5.3494 3.9192 -4.9624 -4.5722 -5.9902 1.9389 1.8406 0.4735 -1.2278 1.1488 -0.23 3.3211 1.1992 -0.4722 -0.4639 -1.1762 3.9059 0.2642 -1.4367 -0.6858 -2.0521 -1.5567 -2.2341 0.0362 -1.6648 -0.9283 1.7411 1.4979 1.5847 3.6596 3.5931 0.6975 3.5581 3.627 4.9985 1.0156 -2.0151 -0.156 -2.6262 -1.7015 -2.9185 0.6088 -2.4153 -1.1059 2.5266 -0.7912 1.5578 -0.2677 0.3777 0.0052 -0.6822 1.5762 -0.0481 0.6089 -0.2797 -1.9036 -0.9242 0.7773 0.5995 -1.1949 -0.3159 -1.2241 -0.975 0.7267 -0.1494 0.6331 -0.9399 -1.6439 -0.6091 0.2255 2.3011 -1.9888 -2.8204 -1.8409 -1.577 1.4667 1.2963 -1.8887 -0.3185 -1.9401 -1.6578 1.3699 -0.1888 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 026B1B7F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.5368 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.607 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 15360185725049112613 11833330 49 18115305549503776772 12236239 1 15985098622501007575 12422481 6 18049408682694573472 12592029 89 17900271006769609608 12617007 42 18333725836379449629 12707595 3 18186805794273064331 12788726 201 17751639845096493256 13134695 92 17917706920418041089 133893 2 18046657695362959720 13544653 18 18059858324544149222 13681431 1 18336555996278308532 14004458 79 18044095644560543940 14386348 63 18411980247950341271 15238133 3 17773624683874554217 15501101 241 18059847381099081602 15502722 9 18117567446627137421 15664445 248 18260548909703171776 16945 1 17846487171230463090 17357779 13 18199455602319600317 1813 80 18410584958850973222 18785283 64 18044102486364221013 20600515 1 18341066137161891966 20671657 53 18334863796311528455 21033648 29 18059558175624447659 21285901 2 18198052578206321871 21304303 282 16960655496685500396 23175994 123 18335989692440524511 23352939 185 18411429405826063228 23419403 2 18057299769761066784 23557571 272 18263354803221437924 23559900 14 18335696200419671495 298252 57 17251185402311668969 38695281 34 17977948217732921940 46194498 28 18189052152600270551 6442390 28 17257093666714235268 6443956 14 18131350799907197659 7364860 26 18191025814257932485 7495541 125 17968104165627846963 81228 2 18122920723765910953 9709674 26 18117558642477320235 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.36 7.7 3.37 1.62 5.52 4.24 -0.55 -6.38 1.25 -2.05 1.67 -0.63 0.94 0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 886.238 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 6 2 4 3 8 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 0.12 11 0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.91 20 -0.15 21 -0.15 23 0.45 24 0.45 27 0.37 3 -0.55 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.63 5 0.62 6 0.3 7 0.5 8 0.57 9 0.09 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 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 10 11 15 16 17 18 rings 6 9 13 14 19 20 21 rings 7 3 4 5 6 8 10 11 rings 21 1 1 0 0 0 0 0 1 5