70499085 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 43 44 45 46 47 48 49 50 51 52 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 19 20 20 20 14 16 18 14 19 21 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 17 42 43 20 44 45 46 47 48 19 49 50 21 51 52 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 43 44 45 46 47 48 49 50 51 52 2.1871 3.4005 -0.5208 0.5575 -0.3691 1.9569 -1.7154 2.7842 -2.6022 3.0971 -3.9573 3.9138 -4.8273 3.1832 -6.1898 1.6859 -7.0213 1.7408 2.5046 0.3348 -0.1431 0.0745 0.6536 -0.5399 0.1195 2.5144 1.8522 -2.2458 -1.5452 3.7301 2.2682 -2.766 -2.0751 3.6804 2.1821 -3.7922 -4.4982 4.231 4.8401 -4.2911 -4.9752 -6.0526 -6.7343 1.5945 2.4293 -7.2023 -6.5165 -7.9912 0.9484 2.4548 -0.4104 0.393 -1.7309 -0.9321 -1.6303 3.0938 2.3074 3.3976 1.9509 2.1803 1.0975 1.2196 0.7592 0.002 -0.1446 -0.8769 -0.4573 -1.9322 -1.347 -2.3712 -1.8617 -1.2574 -1.4667 4.048 2.5549 2.8929 1.3784 3.9641 4.0606 2.8757 1.4119 2.5413 1.6583 1.6283 0.1669 1.7606 0.8999 0.2658 1.6905 -0.583 0.3503 -1.0825 0.3391 -0.956 0.4749 -3.0173 -1.5975 -0.8614 -2.3007 -1.5595 -3.1062 -2.1169 -1.6552 -0.187 -0.3056 -1.9852 3.7449 0.5702 -0.3632 0.0208 0.2716 -0.4045 -0.6429 0.7474 -0.0131 0.2958 -0.8913 -0.6899 -0.2723 1.0336 -1.1835 -1.4272 -2.4507 1.2852 2.6601 0.8167 1.5202 -1.2748 -0.6751 0.7769 -0.8471 0.5299 1.2112 -0.8281 -1.2167 -1.5886 -0.8869 1.5032 1.2439 0.9528 0.1952 1.1659 -0.1793 -1.0821 -1.865 0.694 -0.0827 1.175 1.7623 -2.1478 -1.3679 -0.723 -1.4035 -3.4992 0.5851 1.0833 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433BB0D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.0191 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108634 29 18260276256367773898 12596599 1 17913213065823798897 13533116 47 18131070493837272805 14251740 57 17846786195665000957 14251757 17 18335143111463002043 15003188 105 18334287639439433263 15635459 17 18411983537720645237 15721738 202 17989212564351694891 20645477 70 18411412951695738549 20691752 17 17895768287315226648 21197605 99 18051410974703787807 21452121 99 17313968427106542320 238 59 18341905142165049616 239999 70 18409441514335256741 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.23 10.87 3.69 2.38 26.46 2.41 -2.07 -3.66 5.52 -2.84 0.21 -0.86 -2.51 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 799.631 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.5 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 1 36 22 43 6 26 9 19 28 16 10 15 34 37 3 47 2 51 49 46 4 30 7 50 53 54 38 20 44 56 24 52 41 12 32 18 31 33 48 29 57 17 14 55 13 11 42 21 8 39 45 5 35 40 23 25 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 0.05 12 0.18 14 0.01 16 0.26 18 -0.3 19 0.08 2 -0.57 20 0.2 21 0.36 3 -0.56 49 0.15 50 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 17 hydrophobe 1 3 acceptor 3 1 2 14 cation 5 1 2 14 18 19 rings 21 0 0 0 0 0 0 0 1 2