71132284 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 8 8 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 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 9 38 12 39 4 5 7 18 6 8 9 10 11 19 20 21 22 23 15 16 14 12 24 25 26 27 13 14 17 28 29 30 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 3 4 5 7 18 3 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 0.0736 -3.4048 1.0394 2.0549 -0.3713 1.8484 1.1382 3.0997 -0.7795 -1.2574 0.9891 -2.5517 -2.9599 -2.0738 3.3603 4.1365 -4.3417 1.3127 1.3888 2.8108 0.8672 2.1601 0.4773 -0.9574 1.4582 -0.0142 0.8851 -2.3896 4.4326 3.0777 2.8436 4.3021 3.8609 5.0866 -5.0818 -4.5183 -4.508 -0.3812 -2.9491 -2.4568 1.8167 -0.015 0.4553 -0.183 1.8671 0.8512 -0.3179 -1.3961 0.8928 1.9282 0.756 -0.4569 -1.5329 -1.7219 0.1346 -0.6214 -1.0068 2.5072 2.3539 1.8996 0.8335 0.4582 1.849 1.3725 1.5266 2.9686 -2.4794 -1.9475 -1.8789 -2.4484 -0.6522 1.0278 0.3308 -0.455 0.09 -1.6272 -3.208 2.5693 -0.0114 0.2148 1.1567 0.0988 0.603 -0.4382 2.423 -0.3014 0.0481 0.6561 -1.6961 0.1544 -0.4005 -0.4539 0.1914 -1.3028 -0.942 1.527 0.3203 -0.632 2.2745 2.8202 3.2048 1.0734 -2.5151 -1.5618 -2.022 -0.8861 0.1489 1.2342 -0.4427 -2.0479 -1.8662 -0.7953 -0.1523 -1.7556 -1.3424 -0.4291 0.6293 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043D647C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 42.1432 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18200304412533108711 104564 63 17460305560404576764 11031198 65 15647322057124346762 12491281 212 18260277355631429472 12654903 92 18335421283330410348 13549 16 18336551534133958846 14115302 16 18272655696249685751 14250199 8 18041847344939496021 14341114 328 9367339336648977934 14993402 34 18260267455715929718 15775835 57 17168137979068379054 16945 1 18200882751306352882 1813 80 16881291725554494010 18186145 218 18060139829585449385 18981168 100 15504647358341107716 20645476 183 18041834129546821347 22802520 49 18058449987782977283 23402539 116 18339357466491410452 23419403 2 15889891034108913757 23557571 272 17908694377933911643 23559900 14 17846499197956380986 25 1 16950572094732766984 2748010 2 17839729697557911443 3060560 45 18114168757269649543 3286 77 17418086654913155681 474 4 17315077894579780492 549884 4 17604146029671602100 5845 1 14547926965023108792 633830 44 16951137170357350700 7364860 26 18198620128323261912 74978 22 18261675981761578822 7832392 63 18334581260631305324 93112 12 18337674221146820830 9981440 41 17178567057881814352 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 338.11 6.57 2.08 1.47 1.47 0.19 0.52 0.66 -2.49 -0.15 -0.34 -0.78 -0.6 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 688.526 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 198.5 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 33 32 22 16 25 15 26 14 23 17 18 19 28 31 9 13 30 21 3 27 29 12 2 5 24 7 4 6 20 10 11 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.53 10 -0.15 12 0.08 13 -0.14 14 -0.15 15 0.14 16 0.14 17 0.14 2 -0.53 24 0.15 28 0.15 3 0.28 38 0.45 39 0.45 4 -0.28 5 -0.14 6 0.14 8 -0.28 9 0.08 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 donor 1 11 hydrophobe 1 2 donor 1 7 hydrophobe 3 8 15 16 hydrophobe 6 5 9 10 12 13 14 rings 17 1 0 1 0 0 0 0 1 165