56698144 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 8 8 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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 14 14 14 15 15 16 16 16 17 17 18 18 19 11 35 10 13 6 10 14 12 13 24 8 20 21 10 11 13 16 22 23 11 12 15 17 25 26 27 18 28 29 30 31 19 32 19 33 34 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 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 0.0095 -2.0605 -0.1846 -2.4956 1.8237 -3.9473 -0.2095 -4.4701 1.9696 -1.6649 0.5139 2.5907 0.4647 -1.9673 2.7644 -5.9842 3.9669 4.1402 4.7405 -4.2383 -4.3932 -4.0093 -4.1722 2.3 -2.2878 -0.8816 -2.3866 2.3319 -6.4763 -6.3145 -6.3159 4.4428 4.7423 5.8095 -0.9493 -1.9568 0.5118 2.8167 0.3009 1.7501 0.2532 0.4497 -1.1686 -0.6561 0.4285 -0.6898 0.5776 1.7712 0.2063 -1.8125 -1.2257 0.6653 -1.7296 -0.4923 0.8434 0.7373 -1.6322 -1.7775 2.6326 -0.7461 0.2647 1.0264 -2.7962 -0.8062 -0.6622 -2.2622 1.6273 -2.6337 -0.4305 -1.8911 -0.561 -1.7676 -0.1289 0.5103 0.0952 0.3942 -0.3631 0.2285 -0.115 -0.6028 -0.3558 0.1064 -0.1246 1.8691 -0.0975 0.0845 0.3397 0.135 0.3533 -0.4831 1.2706 -0.6523 1.0903 0.2588 2.3017 1.9379 2.4606 -0.2636 0.9677 -0.7938 -0.0308 0.511 0.1454 0.5339 -0.7047 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0361252000000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 50.3962 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.546 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17749116573385163258 106641 1 18270673277328092602 11796584 16 16805323305699718699 11806522 49 18410294722378407531 12011746 2 18335708259954628646 12032990 46 18336827502951988102 12236239 1 17704072910805629741 12251169 10 18272652363275994654 12596602 18 17489591181390571315 12892183 10 17417813889950832010 13140716 1 18196081369244432760 13544653 18 18187373107712408633 13675066 3 17704069560293334480 13862211 1 18410008827738320698 14252887 29 18202008698563616582 14787075 74 18114185271787966306 14790565 3 17181944778528474964 15196674 1 18411138004557016912 15309172 13 18272647905495651846 15375462 189 17988916769516097656 15375462 478 17918279735943061193 16752209 62 15068608397459557173 16945 1 18412256230117054372 17862501 102 18202284719037232931 200 152 18343299275906821155 20028762 73 18059291071556556103 20261772 1 18202280320637560382 20645477 70 18260265286773353728 21267235 1 18412549786800059798 23184049 59 18343864407397582796 2334 1 17907287003767782820 23402539 116 18408601431738120449 23557571 272 17022895757325435508 23559900 14 16226339200053952084 2748010 2 18052528882013933956 3286 77 18335985345912456925 4047638 21 12031791365875282758 465052 167 18410580603759825543 5104073 3 18197768921939937456 76465 3 18187077313141088850 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 363.44 9.79 2.04 1.01 7.13 0.49 -0.12 -5.02 -1.48 -0.77 0.16 0.68 0.1 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 769.962 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 203.2 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 3 26 28 25 18 16 22 9 19 29 27 7 20 24 5 17 11 13 21 23 6 8 15 2 14 10 1 4 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.53 10 0.62 11 0.05 12 0.12 13 0.62 14 0.3 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 24 0.37 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.66 5 -0.55 6 0.3 7 0.03 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 6 5 7 9 11 12 13 rings 6 9 12 15 17 18 19 rings 19 0 0 0 0 0 0 0 1 21