1905415 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 8 8 8 8 7 7 6 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 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 15 15 18 18 18 19 19 20 20 21 21 22 23 23 24 24 25 12 16 17 22 25 7 12 16 16 17 32 10 11 9 13 14 18 26 27 13 28 14 29 15 30 31 17 19 33 34 35 20 36 21 37 22 38 23 24 39 25 40 41 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 15 12 17 19 36 20 2 1 20 19 37 21 38 22 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 41 -0.8071 -2.1861 2.2684 5.9862 -1.5934 0.0017 -2.9745 -5.6201 -7.0412 -3.276 -3.9767 -0.5986 -4.6051 -5.3058 0.7975 -1.3379 1.1218 -7.469 1.8123 3.202 4.2057 5.5928 6.6544 7.8042 7.3445 -7.1932 -7.7001 -2.542 -3.7896 -4.8392 -6.0861 0.1818 -7.3716 -8.5149 -6.8578 1.6187 3.5811 3.9762 6.626 8.8384 7.8291 1.5903 -2.8754 -2.0014 -0.4012 -0.6065 -2.3734 -0.1719 0.6604 1.1076 1.0656 -0.9992 0.3905 1.4838 -0.581 -0.1254 -2.0027 -1.5657 1.88 0.7517 0.356 1.2479 0.8882 1.7426 0.9172 -0.3779 1.7348 0.2406 1.7099 -1.9317 2.4461 -1.2219 -3.3738 1.2645 2.1903 2.7784 1.8217 -0.6442 2.3117 2.8227 1.2273 -1.3431 0.2735 -0.3011 0.1185 0.0471 -0.0344 0.0377 -0.1022 -0.2317 -0.3018 -0.6542 0.3863 0.0937 -0.7193 0.321 0.0713 -0.0916 0.083 0.9435 0.0538 0.0489 0.0314 0.0106 -0.0477 -0.0474 0.0111 -1.1891 -0.4363 -1.1252 0.9067 -1.1672 0.7231 0.0248 1.8442 0.8548 1.0816 0.0463 0.0239 0.033 -0.0865 -0.0854 0.0334 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001D130700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 86.3858 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967533450616121769 10050765 1 18122061996621349320 10165383 225 18411981348010250937 10411042 1 17760931041181603651 106641 1 12757156787869817340 11135609 99 8285898182766185649 11315181 36 17203332255383470256 11524674 6 17560801060854216054 12236239 1 17894910763404254664 12788726 201 17846499179816734920 12838862 33 18338498798943816276 13533116 47 17917429788302294846 14251764 18 18334009497784385027 14856354 85 16008754631882966379 14933364 13 18333168379995200404 15183329 4 18272655641074487488 15716309 27 10953457431588587944 15778101 99 18411138060771698731 15849732 13 17967252005203029084 15927050 60 18334853939573854458 18608769 82 18338519741963896555 19611394 137 17751092507960921971 20281389 69 18186235130679841780 20621476 66 18335703875262368476 21033648 29 18339631365399493120 21150785 3 16845289445573671101 21236236 1 18340203115023589223 21279426 13 18412548695931192302 21585482 111 18266179418983169137 22224240 67 17967531281193186187 23402539 116 18342171215641926476 23559900 14 18201150074946507424 2838139 119 18409722976057924181 3004659 81 18335139805108316968 3009799 131 17060618910737494584 335352 9 18411417336503614612 350125 39 18409445878027317160 3545911 37 18409165510830272556 4073 2 17896041108971605290 4093350 32 17346039965570599374 437795 83 18263911165307873701 445580 204 17560527214034854537 5104073 3 18188216408142104419 5385378 56 18336266738805039930 5758199 1 18412826867845729273 59682541 35 18040160630390043825 59755656 215 18412547583571241638 59755656 520 18336256916283438455 6669772 16 18131074805151417870 7226269 152 18273216408499019120 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 481.05 21.23 2.25 0.7 15.33 1.21 -0.01 -12.35 -1 -1.13 0.01 -0.55 -0.13 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1048.673 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 258.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.57 10 -0.15 11 -0.15 12 0.62 13 -0.15 14 -0.15 15 0.03 16 0.69 17 0.62 19 -0.15 2 -0.57 20 -0.15 21 -0.11 22 0.09 23 -0.15 24 -0.15 25 -0.01 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.15 5 -0.24 6 -0.49 7 0.12 8 -0.14 9 0.14 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 9 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 4 22 23 24 25 rings 6 5 6 12 15 16 17 rings 6 7 8 10 11 13 14 rings 25 0 0 0 2 2 0 0 1 3