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-1.2158 -0.2055 -1.3066 0.9654 -0.1242 -0.0897 0.5656 1.184 1.2691 3.3098 2.418 1.4183 2.8689 -0.0263 -0.15 1.2863 0.6519 -0.6562 -1.2028 -2.5319 0.0554 0.9418 1.1316 -2.2036 -3.5597 -1.6891 -3.5987 -0.0825 -1.3773 0.1192 0.1819 -0.6472 0.3094 0.3721 0.4358 -0.8704 -0.175 -1.9434 -0.6525 -2.3785 -1.084 -0.8776 -0.3019 1.8405 1.717 1.4513 3.4716 4.268 3.0215 3.4855 -1.5034 -0.7559 -0.7983 0.4993 2.2329 -1.4575 -0.2018 -2.5453 -2.8265 1.9521 -2.2371 -1.8763 -4.5522 -3.3059 -2.6979 -3.9959 -4.2785 -2.1695 0.0247 0.1422 -0.9218 0.103 -1.5792 0.3598 0.4725 0.5844 0.0281 -1.6475 0.278 0.6013 -1.2378 -2.8233 -1.365 0.1992 -2.7965 -3.1507 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A8915300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.6105 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18187641448600331891 10190108 129 18191316068733137963 11488393 25 18340758334452239171 11578080 2 17531798053084631133 13636023 20 17967808310789217614 14725015 67 18341334509005506088 14918310 93 18197500830002888199 15276724 80 18334017186092934279 15324884 4 17395025686868494481 15775530 1 18268124588100446353 16090146 7 17264699014576662961 20775438 99 17905563897316834687 3388396 114 18196939877689320276 6086070 43 18190472558795155358 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 920.73 14.91 6.36 3.08 3.59 2.64 0.09 7.24 10 -0.47 -0.28 -1.01 -2.31 3.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1983.039 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 504.2 Conformer RMSD 7 2010.01.21 1.4 Diverse Conformer ID List 6 2012.02.08 1 19 24 14 2 25 8 16 35 23 12 20 29 31 18 4 22 6 7 30 11 32 27 15 5 10 21 33 3 26 28 13 34 17 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.18 10 -0.81 11 0.48 12 0.06 14 -0.33 16 0.06 17 0.3 18 0.57 19 -0.18 2 -0.57 20 0.18 21 0.57 22 0.14 23 0.06 25 -0.15 26 0.3 27 0.3 28 -0.14 29 -0.15 3 -0.57 30 0.57 33 -0.15 35 0.18 36 -0.15 37 -0.15 38 -0.15 39 0.3 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 0.27 44 0.27 45 0.27 46 0.28 47 0.28 5 -0.56 58 0.27 6 -0.66 67 0.15 7 0.03 72 0.15 75 0.15 76 0.15 77 0.15 78 0.37 8 -0.66 81 0.15 82 0.15 83 0.15 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 10 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 9 donor 5 7 14 19 24 25 rings 6 24 25 29 33 35 36 rings 6 28 37 38 40 41 42 rings 6 5 10 44 45 46 47 rings 6 6 11 12 13 16 18 rings 6 6 11 14 17 19 20 rings 6 8 26 27 31 32 34 rings 47 3 3 0 0 0 0 0 1 4