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1.9891 2.6918 0.1388 -0.8615 -0.2449 0.9049 -0.3406 -0.2758 2.5073 -0.8635 0.2336 -1.5613 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C6600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.6682 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.93 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17632581578394239752 10411042 1 17549269585151165898 10693767 8 18058150744600994951 107951 10 17603587434720340267 10906281 52 18128278798927044960 1100329 8 18196943385648316296 11135609 187 18410570665374561049 11445158 3 17898887709742184769 12035759 4 18127959828985904783 12293681 160 18201714050785241385 12730499 353 18187640246900694557 12788726 201 18059859454347180968 12969540 114 18336253587725507902 13140716 1 17836101326386796994 13257819 101 16878488048007159559 133893 2 17902796262781964507 13583140 156 17313112981338185008 13690498 29 17833856115427867182 13911987 19 18411135844447112165 14790565 3 18339936904656164672 16945 1 18197234726375960872 19591789 44 18339648819798378482 200 152 18060698381672019145 20197701 30 18260823787156818494 20511986 3 18041829710616005880 20775438 99 16906612718085510527 21033648 144 18114749234968534652 21033648 29 18336254738650831000 21859007 373 17677875852695244388 22182313 1 18265637462185591410 22393880 68 18339061745224230303 23114952 82 17901372412804595511 23402539 116 18131635564649950544 23559900 14 18128816533481250640 23566358 27 17766288574220796555 238 59 18047152407624484407 25147074 1 17698719212823306425 266924 1 17842551852133382033 266924 87 18194962946174240212 283562 15 18272378555285419321 2838139 119 17241590767774092621 3380486 145 17691138444852681355 34934 24 18334856160619338018 350125 39 18263931093422395243 3759504 43 17894350011873046770 394222 165 17823682097379495107 4015057 19 17703508921523403592 44802255 64 17821732749737787438 484989 97 18049158067142396735 53917941 68 18263632026190945030 633830 44 18127988403044388542 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.1 9.58 4.21 1.41 6.94 4.54 0.13 -6.64 4.7 -0.48 -0.02 -1.91 -0.7 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1138.888 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 4 6 2 8 3 5 9 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.57 10 0.3 11 -0.16 12 0.48 13 -0.33 14 -0.1 16 0.63 17 -0.2 18 -0.2 19 -0.15 2 -0.68 20 0.27 21 0.28 22 -0.15 23 0.26 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.36 35 0.1 36 0.1 37 0.1 38 0.1 39 0.1 4 -0.69 45 0.15 49 0.15 5 -0.66 50 0.15 51 0.4 6 0.05 7 0.16 8 0.21 9 0.21 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 6 cation 4 4 7 8 9 rings 5 6 11 13 15 19 rings 6 15 19 22 24 25 26 rings 6 5 7 10 11 12 13 rings 27 1 1 0 0 0 0 0 1 1