70680600 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 17 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 12 14 15 15 16 16 17 18 17 13 5 9 21 13 30 31 6 7 19 11 13 20 8 10 9 15 16 12 22 14 23 14 24 25 26 17 27 18 28 18 29 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 5 3 6 7 19 3 1 6 5 13 11 20 2 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 -4.8185 2.1041 -0.0391 1.5801 0.9729 2.2233 0.2753 -1.1232 -1.2476 0.8194 3.3671 2.237 1.9755 3.3542 -2.2124 -2.4609 -3.4419 -3.5652 1.2245 2.5834 0.044 0.174 4.3515 2.2857 2.4621 4.3384 -2.114 -2.5591 -4.5217 1.465 1.379 -1.203 0.641 1.3071 2.6619 0.2589 0.8194 -0.8637 -0.4614 0.8115 -2.0077 -0.1409 -2.4723 1.3455 -1.4771 -1.1027 1.4805 -0.4403 0.8434 -0.0945 1.6532 2.1073 -2.7318 0.3275 -3.1564 -3.0795 -1.9473 -2.0936 2.4788 1.3605 3.2167 3.1248 1.0673 1.9478 -1.2517 0.9806 -1.1161 -0.4366 -0.3733 -0.213 -0.777 0.0572 -0.3193 -0.0926 0.9495 -0.2093 0.358 -0.7542 0.3668 -0.1841 -2.1258 -1.0572 -1.8609 0.5525 -0.3513 -0.9483 0.7946 -0.172 0.7902 -1.1683 -0.1691 0.1385 1.8607 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436801800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.7017 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.641 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18125449862777724744 10366900 7 18336273426406522043 104564 63 17699855016724344696 10608611 8 18335698304383889149 11615757 297 17917433111973868859 11640471 11 15553301791579052896 12403259 226 18410009923160215893 12506688 2 18194965145466553462 12932764 1 18202562895315406759 13134695 92 17987223448626611628 13140716 1 18047757292916163059 13296908 3 18113621162267306079 14223421 5 18408884070540276459 14251745 187 18114466677834294818 14289901 80 18201433731549897561 14866123 147 16324005141199572883 15196674 1 18260554381001169559 15219456 202 18408601431368991823 15501101 241 18408045091296340742 16945 1 18340473556191808622 17804303 29 18337115579003431943 18186145 218 17775287200493695157 19049666 15 18266448811345593725 200 152 18343013385946421207 20559304 39 18114474464747055173 21041028 32 18129382609801006864 21267235 1 18188225224908485879 22854114 111 18272651272464967339 22892500 29 18272358750816807133 23175994 123 18058168328402085214 23419403 2 15956043774397058422 23559900 14 18187365402746886135 2748010 2 18260824848382752767 31174 14 18342739654110059545 3286 77 18341896289952271655 495365 180 18056453120232723093 5104073 3 18262520290611426553 53812653 166 18411697664797611206 6438718 38 16769570288425763993 7364860 26 18413671300906918286 81228 2 17475779326939584198 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 356.47 6.77 2.3 1.18 5.56 0.1 0.33 1.88 1.44 -1.05 0.29 -0.26 -0.44 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 773.469 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 -0.29 11 -0.29 12 0.28 13 0.57 14 -0.29 15 -0.15 16 -0.15 17 0.18 18 -0.15 2 -0.57 21 0.4 22 0.15 23 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.87 30 0.37 31 0.37 4 -0.8 5 0.51 6 0.2 7 -0.17 8 0.03 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 5 3 5 7 8 9 rings 6 8 9 15 16 17 18 rings 7 5 6 7 10 11 12 14 rings 18 2 1 1 0 0 0 0 1 3