1850807 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 16 8 8 8 8 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 2 2 3 4 4 5 6 6 6 7 7 8 8 11 11 11 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 24 26 26 26 8 9 14 26 10 25 42 25 9 10 13 9 15 10 12 12 14 16 27 28 29 30 17 19 20 18 31 21 32 21 33 23 34 24 35 36 23 24 25 37 38 39 40 41 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 8 1 10 12 11 27 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 -1.3119 -4.3953 -0.6258 7.1858 7.2464 0.5787 1.2888 -1.7605 0.386 -0.564 -4.2335 -3.0092 1.9105 -4.8688 2.6185 -4.7248 -6.0254 -5.8813 3.2047 3.3367 -6.5315 5.2491 4.5236 4.6558 6.6243 -4.8769 -3.1948 2.4766 2.3722 1.7583 -4.2286 -6.5371 -6.2756 2.6483 2.8836 -7.4318 4.9677 5.1842 -5.9567 -4.646 -4.3806 8.1131 0.9225 -1.5376 -1.726 0.4849 -1.1893 -0.3693 1.191 -0.2172 0.5873 -0.8762 0.1281 -0.4914 -0.8281 -0.4199 0.8238 1.265 0.1842 1.869 -0.2216 1.5094 1.3287 0.0979 -0.5855 1.1453 -0.2814 -2.7934 -1.2292 -0.0941 -1.4529 -1.5822 1.6964 -0.2303 2.7602 -0.756 2.3302 1.7992 -1.4038 1.7046 -2.8729 -2.9281 -3.5855 0.2214 -0.5694 -1.2467 2.0999 1.0201 -0.5162 0.6095 -1.0521 0.638 -0.3602 1.2216 0.4775 1.0183 0.9769 -0.6253 -0.778 1.1002 -1.1184 0.6069 -1.4842 0.1962 -0.5024 -0.2375 -1.2131 0.4672 0.0449 -0.7741 1.796 1.5398 0.2203 1.7655 1.9657 -1.9829 1.0866 -2.25 0.746 -0.8865 -1.7737 1.2342 -0.935 0.2871 -1.3416 1.2026 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001C3DB700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.4038 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.656 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16128648657531546490 11089746 13 18410012143363266232 11315181 36 16343984711275643321 11719270 70 17060619971821419910 11796584 16 17703793613019142815 12236239 1 18412261761322749205 12616971 3 17749116616318999101 13533116 47 18261670360361837738 13583140 156 16917348147533689709 13914758 101 18201722808297163792 13947920 75 18342736295888726441 15183329 4 18260827085665029198 15788980 27 18342182189056579085 1601671 61 17022624182205883757 17093844 174 18413668024295049953 1813 80 11815624111769466553 19489759 90 17989208140350756833 20505436 4 18335135342537511915 20511986 3 17632005390972024934 21130935 74 18272369776726076850 21150785 3 16272201986106578553 21756936 100 18335990788295410897 21792961 116 14707475976754571960 22224240 67 18060697304674113718 22393880 68 18339353158860829883 23081809 10 18188215393917814484 23198884 109 18202001011226180493 23402539 116 18335703857781812549 23536379 177 17989489601899168589 23559900 14 17632288000051879065 23569914 2 12255542196824493350 23569943 247 18117838794340802058 2838139 119 17458060478109256509 335352 9 17676211281651848246 4073 2 18340771532633752630 4325135 7 12247677162627630064 4340502 62 16988846081858564118 439807 62 17131262589042053271 444769 64 18113338596036677603 5283173 99 18060421309310989929 5385378 56 17459189595125854811 559249 180 18412826902094938263 59755656 215 17749389222362264402 59755656 520 16660365900565357827 6328613 192 17604160319413171460 7226269 152 18113903757961793305 7495541 125 16558747961746521600 9862886 166 16487252196881376631 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 505.48 18.96 1.78 1.4 9.62 0.63 -0.19 -1.23 2.37 -2.4 0.05 -0.25 0.34 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1094.348 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 3 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.24 10 0.62 11 0.03 12 -0.18 13 0.3 14 0.08 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 0.63 26 0.28 27 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.65 42 0.5 5 -0.57 6 -0.42 7 -0.63 8 0.12 9 0.65 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 5 1 6 8 9 10 rings 6 11 14 16 17 18 21 rings 6 15 19 20 22 23 24 rings 26 0 0 0 1 1 0 0 1 1