11472813 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 9 9 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 18 18 19 17 17 17 21 21 21 20 11 12 13 20 30 31 22 14 16 17 23 24 20 25 26 15 27 18 21 19 28 19 22 29 1 1 1 1 1 1 2 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 2 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 3.2456 2.6672 1.136 -2.3574 -3.7169 -3.7205 2.7136 1.8229 4.1954 -4.7324 0.4587 2.2158 2.8499 -0.5228 -1.8718 0.0912 2.3153 -2.2392 -1.2578 3.2201 -2.8963 -3.6165 3.2116 1.5874 3.7604 2.6099 -0.2821 0.8015 -1.5282 4.5431 4.6008 -1.9053 -3.3562 -2.3865 -2.1792 -0.5384 -1.4931 2.0154 0.1516 2.9166 1.759 0.4765 -1.0916 1.0631 -0.4063 -0.0842 1.6816 -2.1895 1.121 2.004 2.0234 -1.0553 1.4735 -0.9675 -1.3748 0.494 1.5866 -1.3575 2.4211 2.9494 3.6224 2.9054 -1.3427 0.1782 -1.0334 1.1906 1.5952 -0.3586 1.7503 -0.009 0.2413 -0.7557 -0.1593 0.6242 -0.473 0.2909 0.1425 -0.7579 -0.4067 -0.4561 -0.9063 0.6321 0.6354 -0.6216 1.0706 1.4743 -0.7065 -1.4032 0.75 -1.1092 -1.3711 0.8818 -0.6892 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AF0FAD00000007 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 54.5748 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18198339761337103793 10608611 8 18408601439959108205 1100329 8 16028444304182439979 11680986 33 18335703810579565157 12553582 1 17899151669778179323 12707595 3 18198914599834100230 12788726 201 16969421808531376722 13140716 1 18261672567505165489 13296908 3 18259989258089390003 13533116 47 18272649005308115697 13544592 145 18191022301064030389 14022347 108 17313672521061309405 14178342 30 18187925122674157369 14223421 5 18409735079259588898 14787075 74 17341812583795631305 14866123 147 16108108319287302154 15219456 202 18409450280089071277 15375358 24 18334005125386429741 16945 1 18116440438824311077 19049666 15 18337673018566754745 19784866 170 18335138743102005628 20645477 70 18201996595066026661 20681651 13 17989204884828928011 20832881 197 17834672699994766365 21033648 29 18055902445444436904 21524375 3 18128252496879347770 22182313 1 18187085049041450093 2334 1 18333454248475138695 23557571 272 18186810205019620685 23559900 14 18335979792403913012 2748010 2 18260831479690736789 3084891 72 16824454494447930396 458136 41 18270693085643408200 495365 180 18201140084087613985 5104073 3 18334579010637953705 6049 1 18334867069145186193 633830 44 18121481485306576877 7364860 26 18341888538016577756 81228 2 17967818215247825525 9709674 26 18409162178157067191 9925002 15 17112131296533662500 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 388.29 7.6 3.35 1.14 2.93 1.08 0.23 -2 0.41 -2.77 -0.15 -0.08 0.03 1.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 821.662 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 217.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 7 40 23 34 28 26 22 27 25 9 19 21 24 16 37 10 35 39 8 36 2 31 20 33 1 38 12 11 15 29 17 5 6 30 13 18 32 4 14 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.34 10 -0.56 11 0.1 12 0.37 13 0.43 14 -0.15 15 -0.14 16 -0.15 17 1.02 18 0.07 19 -0.15 2 -0.34 20 0.57 21 1.16 22 0.48 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.37 31 0.37 4 -0.34 5 -0.34 6 -0.34 7 -0.57 8 -0.84 9 -0.8 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 5 1 10 acceptor 1 7 acceptor 1 8 cation 1 9 donor 6 11 14 15 16 18 19 rings 22 0 0 0 0 0 0 0 1 2