56962305 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 41 42 43 44 45 46 47 48 49 50 51 8 8 8 7 7 7 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 1 1 1 1 1 1 1 2 -1 8 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 26 18 8 8 9 10 13 11 12 14 15 16 18 15 20 25 11 27 28 12 29 30 31 32 33 34 15 35 36 17 37 38 21 22 39 40 41 42 19 20 23 24 43 44 45 46 47 48 25 49 26 50 26 51 2 1 2 1 1 1 1 1 1 1 1 1 2 1 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 1 1 1 1 1 1 1 1 2 1 2 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 40 41 42 43 44 45 46 47 48 49 50 51 -1.7815 -6.2541 -5.9941 2.6439 5.0387 -0.0791 -0.4047 -5.5658 2.7198 3.9748 3.7079 4.962 1.704 5.9796 0.3258 0.8065 6.1195 -1.3456 -2.1932 -1.6856 1.1264 0.184 -3.4777 -2.484 -4.2617 -3.7657 3.0231 1.743 3.9258 4.353 3.3272 3.7314 5.9487 4.6602 1.8615 1.7809 6.9675 5.6839 1.7627 6.2852 6.9853 5.2508 0.2719 1.5021 1.9064 -0.6995 -0.105 0.9084 -3.8502 -2.11 -4.348 -2.2925 2.0685 0.2201 -0.2278 1.0797 -1.4982 0.5072 1.0783 1.2336 -0.7917 1.6436 -0.3818 -0.617 1.4698 -0.5073 -2.6117 2.9806 -1.463 -0.3128 0.6242 -2.6019 -3.9367 -0.1676 1.7151 0.9241 1.865 1.6893 1.6532 -1.8868 -0.4643 1.3243 2.7383 -0.7863 -0.8348 -1.6304 0.0408 1.0531 1.0763 -2.5668 3.4241 3.2359 3.4583 -2.8509 -1.6217 -3.3396 -4.2124 -3.9114 -4.7498 -0.91 2.4572 2.7285 -1.1587 -0.3444 -1.4998 0.6883 -0.2676 0.2379 1.4739 -0.6907 0.572 0.945 -0.5252 -0.1533 1.7379 -1.3157 1.1303 -0.0991 -1.3931 -0.3654 0.015 0.9188 -1.5882 0.3232 -0.521 1.2811 -0.1506 0.7493 1.5247 0.3067 0.967 1.9231 -1.505 -0.5196 0.1028 -1.1075 2.1223 2.6137 -1.0836 -2.2964 0.4112 -0.4053 -2.0146 -1.8564 -2.2229 -1.902 -1.8096 -0.2584 1.3799 0.1984 -1.2223 1.9826 1.0607 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 03652D0100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 71.9444 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.858 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 12180382644914547096 10674148 151 15985113985271504049 10906281 52 18338806611408897417 12236239 1 18333446543087655465 12788726 201 17901943368403873410 12895836 83 18337109076692139788 12895837 130 17898582135883091196 12954195 1 16917074326315522337 13257819 101 17603574215053239013 13257819 37 18342463685186685014 13540713 5 17628637454044119699 13583140 156 17676773097923853435 13782708 43 13470392393054415877 14767858 380 18272356595412858567 14840074 17 18113621187678816997 15163728 17 18339096929343163342 15183329 4 18342465811949526100 15475509 35 10807061899678856973 15961568 22 17968376745669707773 16752209 62 18130218380557114882 17492 54 18411699902338883793 19784866 240 13039194722802140928 21033648 144 17894908546673778453 21033650 10 16701476584166325552 21344244 181 15626220251460103671 21637258 2 12607403273632404684 21756936 100 17677335060267041376 22122407 14 17677333801130181608 22849339 104 17774443909477563318 23366157 5 18050570642635201283 23559900 14 17056108516583099263 2838139 119 17967524653848080908 3004659 81 18271806766732628386 3472631 163 18334299803256203980 3759504 43 18335136522698891907 4058900 60 18335989662180581307 463206 1 10519692402123800340 474 4 18336827494014303274 57724786 102 16805605941135419332 6034566 193 17969798551721788468 6898599 12 18121509213546569172 7970288 3 10519989248936279996 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 492.55 13.27 3.35 1.45 1.45 2.27 -0.01 -13.55 6.24 1.23 0.84 0.29 -0.04 -1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1041.256 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 277.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 8 15 13 10 14 4 9 7 6 11 3 5 2 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.57 10 0.27 11 0.27 12 0.27 13 0.33 14 0.27 15 0.45 16 0.3 18 0.54 19 0.09 2 -0.52 20 0.18 23 -0.15 24 -0.15 25 0.13 26 -0.15 3 -0.52 4 -0.81 49 0.15 5 -0.81 50 0.15 51 0.15 6 -0.42 7 -0.63 8 0.91 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 5 cation 3 16 21 22 hydrophobe 6 19 20 23 24 25 26 rings 6 4 5 9 10 11 12 rings 6 6 7 15 18 19 20 rings 26 0 0 0 0 0 0 0 1 5