24856165 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 16 8 8 8 8 8 8 7 7 7 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 2 2 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 25 25 25 3 4 8 12 13 18 23 24 26 25 34 23 26 38 24 26 39 13 14 15 16 17 19 16 27 17 28 29 30 20 21 20 31 32 22 33 23 24 35 36 37 2 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 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 5.6645 -0.6384 5.437 6.4509 -2.0915 -5.5413 -5.8603 6.3571 -3.9839 -5.6846 1.6519 4.1198 0.3819 1.7721 2.7656 3.0061 3.9995 -1.7412 -0.0572 -1.4361 -3.0504 -3.7456 -3.1751 -5.0587 5.6796 -5.2217 0.9282 2.7045 3.0777 4.8549 0.5284 -2.1167 -3.4678 6.9518 6.4264 4.9563 5.1812 -3.6317 -6.5866 -1.1299 0.9833 -2.5647 -0.6211 -0.412 0.7465 -3.019 -0.5664 -1.7026 -1.1314 0.9842 -0.3162 1.6533 -0.2676 1.5859 -0.9179 0.9358 1.7682 2.8575 2.9321 1.3641 0.2796 -0.6156 0.0169 -0.8214 -2.0215 -0.7688 2.5609 -1.8907 1.4264 3.5996 3.738 2.0597 0.2707 -0.8229 -0.0285 -1.7937 -2.342 -1.3499 -0.211 0.3111 -0.0943 -1.3268 -1.2218 1.8633 -0.7685 1.2463 -0.9831 0.5379 -0.268 -0.2329 -0.286 0.3355 -0.8538 0.3529 -0.8362 0.1922 -0.7848 -0.4743 0.7278 0.3577 -0.6824 1.0022 2.5256 -0.4288 0.8028 -1.3301 0.8314 -1.292 -1.3087 -0.7108 1.4522 1.213 3.3247 2.7317 2.529 -1.6902 0.9524 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017B466500000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 53.7512 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.974 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15913608380182589968 10319926 262 17632582642918596041 10622 236 17605540064650680162 10753850 27 18334008419552323883 11089746 13 8430309118084084558 12107183 9 18270132227629743433 12166972 35 17022911159315236812 12236239 1 18341622533116577749 12422481 6 17988370273350441535 12553582 1 18335414673328255929 12596602 18 17703793642941138371 12616971 3 18335147496260886845 12633257 1 15769491036296850117 13103583 49 18201731651993483225 13862211 1 18260545624016306266 14347332 77 18187643574814930100 14767858 380 17968394407028155980 15183329 4 18260268572692912698 15326921 28 17840313216416410001 15348495 7 16415472766516457234 15537594 2 18335708208499449811 16110190 28 18202002152711392287 17349148 13 17749111054732002328 17780758 139 17989490701954135177 17857418 61 18334012779007523808 1813 80 18188224159967444397 19377110 9 18411698812013380440 19841028 212 18193835071421633795 200 152 17821731615497246588 20028762 73 18411135840469305230 21033648 29 14979695277488831545 21267235 1 18335434451462821356 21315759 148 17418377957144317734 22061861 79 15791730789383239850 22950370 63 18410862087542501997 23522609 53 18050604877899002620 23559900 14 18341601620937144649 23569914 152 13048989073840592274 2748736 6 10231753362335817018 2838139 119 8935000360706069846 3004659 81 18186518825737386940 312425 54 17917714573701733275 314194 84 18335432308464122849 3388396 114 16589462793752491524 3472631 163 7997975673758471067 351380 3 18334861610173155306 397830 11 17417802981029221552 4098825 35 15574988413080885157 46194498 28 17096923796960309693 5104073 3 17916875737120145945 559249 180 18413392038798096975 59682541 52 14490735850545615354 7970288 3 18410572928880400407 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 488.76 16.8 2.8 1.38 5.47 0.41 0.69 -13.37 2.98 -2.08 -0.78 0.82 -0.28 -1.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1053.956 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 268.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 4 15 11 17 13 12 5 18 14 16 8 10 1 6 7 9 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 1.45 10 -0.49 11 0.05 12 -0.01 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.28 20 -0.15 21 -0.11 22 0.03 23 0.62 24 0.62 25 0.36 26 0.69 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.42 38 0.37 39 0.37 4 -0.65 5 -0.57 6 -0.57 7 -0.57 8 -0.91 9 -0.49 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 2 13 18 19 20 rings 6 11 12 14 15 16 17 rings 6 9 10 22 23 24 26 rings 26 0 0 0 0 0 0 0 1 5