6538535 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 8 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 12 15 15 16 16 17 18 18 19 19 20 20 20 21 21 22 23 23 23 24 24 24 12 17 10 13 14 9 10 13 13 14 28 10 11 14 11 12 15 16 19 25 20 17 26 18 27 23 21 24 22 29 30 31 32 22 33 34 35 36 37 38 39 40 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 7 10 14 11 25 8 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 32 33 34 35 36 37 38 39 40 5.235 -0.9262 -2.0715 2.3403 -1.5985 0.0977 0.7629 3.1685 -3.0041 -0.6579 1.7231 3.9692 -1.2659 1.1701 3.8964 -3.404 5.1822 -4.7567 -3.9309 3.7947 -5.6965 -5.2837 6.4546 -5.1987 1.4626 3.5665 -2.7233 0.3345 -3.6646 4.755 3.1643 3.3198 -6.7531 -6.0139 7.1823 6.8734 6.3177 -4.4765 -5.3021 -6.1611 0.3602 1.6603 -2.8055 -1.7001 -0.5409 -2.2032 0.0761 0.7612 -0.1889 0.4991 1.0123 0.5597 -1.9062 -1.3354 0.6975 1.0752 0.4456 1.4138 -1.1212 0.5091 0.4847 -0.7827 0.2607 2.7686 2.0628 0.8133 1.7987 -3.1844 -2.0866 0.5821 1.3345 -0.432 0.7364 -1.4984 1.0169 -0.728 0.3461 3.5334 2.7952 3.0399 0.5786 0.4941 -0.4644 -0.155 0.0022 -0.1732 0.0507 -0.0261 0.0391 0.1859 0.0768 1.0302 -0.2059 -0.0963 -1.1953 -0.372 -0.7767 -0.3361 0.4853 2.4905 0.1105 0.5212 -1.4887 -0.7755 0.1853 -2.2179 -0.8081 -0.2943 0.9006 3.0109 2.8359 2.7847 0.146 0.8877 -1.1783 -1.2769 -2.5712 -0.4697 -1.8648 -0.3284 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0063C52700000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 80.8501 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 17823119164722104375 10670039 82 18340213990292310780 10912923 1 17167857577865368393 11646440 116 18060429040262562153 12107183 9 16810363286454905929 12236239 1 17821729446897230808 12390115 104 18270691874605341401 12403259 415 18272086123425331464 12596602 18 16587744244035203137 12788726 201 17916589730404441672 12969540 114 17561073705425268021 13140716 1 18125152985794550537 13533116 47 17845938429398459830 13544592 145 17989208174567960008 14341114 328 17385720296502857473 15042514 8 18122067761285540923 15196674 1 18410012087971640431 15238133 3 18187638107717136440 1601671 61 18334858303243912572 17138139 8 12678880321368217637 18681886 176 18336269041566958436 19784866 170 18334579027437799543 200 152 15267070246072716834 21033648 29 18271798030152035185 21267235 1 18339370776669238379 21279426 13 18269843025384004798 21421861 104 17459738234285325050 2215653 11 17703798011629526084 22182313 1 18270137759194140623 23402539 116 18272647973882657005 23559900 14 18060139886195627008 23569914 152 16334986032682903605 23569943 247 17130444392802504030 293599 30 18412546492259125565 3004659 81 18335426738740775126 335352 9 18413110580421059236 350125 39 18265331712348875998 3545911 37 18343024393404268399 4015057 19 16128083555140218371 495365 180 17203320135613690018 5104073 3 18263085418967867843 5385378 56 18269846328562248747 542803 24 17749108906826276532 59755656 215 18271531909989096478 59755656 520 17775014492073210943 633830 44 18270953674231029868 7226269 152 18202283610545579512 8272917 22 17095520657003972640 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 460.47 14.27 2.17 1.2 2.33 0.54 -0.54 -5.59 1.83 -2.85 0.45 2.06 -0.25 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1012.948 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 248.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 11 7 9 4 5 1 12 6 10 3 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.28 10 0.62 11 -0.1 12 -0.04 13 0.69 14 0.62 15 -0.15 16 -0.15 17 -0.04 18 -0.14 19 -0.15 2 -0.57 20 0.18 21 -0.15 22 -0.15 23 0.18 24 0.14 25 0.15 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.57 33 0.15 34 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.03 8 -0.05 9 0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 8 12 15 17 rings 6 5 6 7 10 13 14 rings 6 9 16 18 19 21 22 rings 24 0 0 0 1 1 0 0 1 3