46218208 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 8 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 23 23 12 34 13 35 14 36 16 38 18 21 23 22 23 10 18 32 10 11 15 24 12 25 13 16 26 14 27 14 28 29 17 19 30 31 18 20 21 33 22 37 22 39 40 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 2 1 1 9 10 15 11 24 2 1 10 8 12 9 25 2 1 11 9 16 13 26 2 1 12 1 10 14 27 1 1 13 2 11 14 28 1 1 14 3 12 13 29 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 -3.6309 -3.0432 -3.888 -1.9887 1.0703 3.8432 4.8261 -0.8406 -0.7632 -1.4998 -1.4691 -2.9707 -2.9663 -3.712 0.7347 -1.2995 1.3382 0.5278 1.5639 2.72 2.919 3.4799 5.049 -0.8461 -1.4388 -1.0185 -3.0188 -3.4795 -4.7148 -0.2494 -1.6833 -1.41 1.1706 -4.553 -2.6324 -4.3952 3.1915 -1.8686 5.7561 5.4923 -2.1271 1.2186 0.5005 3.2393 -3.5795 2.0064 -0.1199 -2.316 0.0866 -1.0357 1.4588 -1.1206 1.3719 0.2102 0.0183 2.0092 -1.2346 -2.4782 1.1477 -1.3471 1.0088 -0.2024 1.285 -0.1354 -0.8756 2.1912 -1.4333 2.3113 0.1058 2.2038 1.3356 -3.1569 2.1206 -2.1704 2.0019 1.3275 -2.2973 3.5788 1.3931 1.727 -0.5381 2.1379 -1.3306 -1.1796 -0.0148 0.2427 -0.3176 0.0139 0.5573 -0.2061 0.3261 0.2296 0.7184 0.054 0.2847 -1.099 -0.005 -0.0114 0.4084 -0.23 0.1787 -0.1385 -0.0808 1.633 -1.2903 1.0104 1.2806 0.4848 0.4858 -1.3308 -1.8677 -0.0082 0.6804 -0.2324 2.5419 -1.3959 -0.4573 -2.0828 0.7496 -0.9806 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.01 02C13BE000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.3701 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.41 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17042605886977126534 10498660 4 18334569153028495989 10608611 8 18263924336953580884 10967382 1 18411419471070581994 1100329 8 17834398200150770859 11132069 177 18408603677579086192 11370993 70 18409441479843467732 11578080 2 17169823362995959543 12173636 292 18410570691154537876 12403259 226 18411414033948005288 12403260 363 18264474110184604458 12403814 3 18333454226995397993 12553582 1 17333097420916541422 12714826 92 12607413156468191074 13140716 1 18337963384130744353 13224815 77 18334860514993372658 13583140 156 17022897952280550672 138480 1 17763185743939104034 14223421 5 18264773168646752575 14251751 93 18336259042640045356 14614273 12 18336262362538963005 14790565 3 18339934791416203953 15196674 1 18412546535119270610 15209289 33 18272374225493985530 15309172 13 18410300211098653224 16945 1 18266458698587006507 18186145 218 18270968947092601100 19591789 44 18411702075966693194 200 152 17846776325534832721 20510252 161 18200315549145482682 20775438 99 15898650916326316503 21267235 1 18340779237683755802 21501502 16 18340767031407728307 21524375 3 18413388739662294666 21623110 236 18266184013806332945 22393880 68 18339360752083558230 2334 1 18266741474854424811 23366157 5 18042973064890605322 23402539 116 18269267027193408966 23419403 2 15605326476747327070 23493267 7 17894903070632641827 23559900 14 18273498992573979578 238 59 17832955314123738909 2748010 2 18266741474828161499 335352 9 18196375814558270598 350125 39 18410293584396742386 4028521 119 18333443248905774749 474 4 18411987940004042984 5104073 3 18412546526729803538 58051976 378 18412822460992830356 633830 44 18131080294335093684 69090 78 18411981381979306912 7364860 26 18196938764559430686 81228 2 17906722958154576682 9709674 26 18271535290038986206 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 427.26 8.04 3.09 0.99 5.19 1.1 -0.14 -2.62 0.37 -0.52 0.52 -0.98 -0.52 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 944.503 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.7 Conformer RMSD 7 2010.07.01 0.6 Diverse Conformer ID List 6 2010.07.01 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.68 10 0.3 12 0.28 13 0.28 14 0.28 15 -0.14 16 0.28 17 0.09 18 0.54 19 -0.15 2 -0.68 20 -0.15 21 0.08 22 0.08 23 0.56 3 -0.68 32 0.37 33 0.15 34 0.4 35 0.4 36 0.4 37 0.15 38 0.4 4 -0.68 5 -0.57 6 -0.36 7 -0.36 8 -0.73 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 6 7 21 22 23 rings 6 15 17 19 20 21 22 rings 6 8 9 10 15 17 18 rings 6 9 10 11 12 13 14 rings 23 6 6 0 0 0 0 0 1 2