70612499 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 8 8 8 8 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 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 11 38 12 39 11 12 6 8 9 10 7 11 12 13 24 25 14 15 26 27 28 29 30 31 16 17 18 32 19 33 21 34 22 35 20 36 20 37 40 23 41 23 42 43 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 0.7541 1.0176 -0.6196 1.6288 -1.4768 0.0603 0.6541 -2.4095 -1.6375 -1.9932 0.0378 0.9783 2.0575 -3.0975 -2.557 2.2387 3.1631 -3.9331 -3.3924 -4.0805 3.5256 4.45 4.6312 0.646 0.0095 -2.6932 -1.0981 -1.2847 -3.0528 -1.8815 -1.4388 -3.0221 -2.0268 1.3885 3.0377 -4.4699 -3.5042 1.2434 1.6054 -4.7304 3.6667 5.3109 5.6332 0.9063 2.6813 -0.7484 2.5918 1.2546 0.8615 -0.262 0.0077 1.9377 2.3459 0.2425 2.1153 -0.7578 -0.3267 -0.7745 -1.835 -0.1348 -1.4434 -1.8913 -2.2258 -2.2893 -0.5891 -1.6664 0.0824 -1.1481 1.9901 1.4121 2.9743 2.572 2.057 3.2845 0.2528 -0.5596 -2.3382 0.7014 -1.7037 -2.5033 1.7127 3.4662 -3.0958 -3.1295 -0.105 -2.0206 -2.435 1.2813 -1.8035 -0.8739 0.2983 -0.0627 0.8781 0.2744 1.6907 -0.6928 -1.497 0.049 0.5631 -0.892 1.4197 -0.3043 1.1421 -0.9132 1.3987 0.2322 -0.5928 0.8536 -0.0139 1.9199 0.8613 1.9881 2.4841 1.6907 -0.5209 -1.7423 -0.5755 -1.8056 2.3416 -0.7559 1.8241 -1.8207 2.289 -2.1929 1.305 0.2157 -1.2664 1.3053 -0.2378 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435761300000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 90.4118 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.828 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 17844820174454568521 11135609 12 17170409669334613579 11552529 35 17917427571107659939 11578080 2 17967525783371960068 12363563 72 18335425672613192979 12553582 1 18339099149678172995 12596599 1 18263650571785934682 12892183 10 17346875637615896778 12969540 37 18115868684109396642 13083527 12 18201152264841316133 133893 2 17314820539954612476 13544653 18 18413387639749733978 13583140 156 17631718396935601256 14181834 199 17895765113682009100 14223421 5 18412257354733932224 14787075 74 18337393841908932234 14863182 85 17611197335016050195 15309172 13 15338824331814627206 15534591 1 9799401218196817825 16945 1 18200031879430089761 17357779 13 18335409179980909199 1813 80 18186807963030991574 19784866 34 10809341135289714070 19862831 5 12901543524999683666 20645477 70 18191013702761341947 20671657 53 17821723957501719683 21421861 104 18125753242324431041 21452121 199 17968946421224701213 21452121 71 18261399956961229713 23402539 116 17968942960182947042 23419403 2 17897982832787840828 23557571 272 18268993073131532422 23559900 14 18260818349870523097 25222932 49 17406562875744463751 5104073 3 18057876958148299234 6669772 16 17764323030110236588 9862522 239 11239718509331917978 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 449.85 7.56 2.91 1.66 3.21 1.05 -0.36 -6.44 1.03 -0.38 0.14 -0.43 0.28 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 958.69 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 245.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 6 16 17 10 5 7 13 18 14 9 19 8 11 4 1 12 3 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.65 11 0.66 12 0.66 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 39 0.5 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 0.14 6 0.12 7 0.14 8 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 11 anion 3 2 4 12 anion 3 5 9 10 hydrophobe 6 13 16 17 21 22 23 rings 6 8 14 15 18 19 20 rings 23 0 0 0 0 0 0 0 1 1