45257822 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 8 8 7 6 6 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 1 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 8 9 4 11 25 5 8 9 10 7 8 12 9 13 14 26 17 19 15 27 16 28 22 23 16 29 31 18 30 20 24 21 32 21 33 34 35 36 37 38 39 40 41 42 43 2 2 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 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 40 41 42 43 1.2096 2.0086 -0.9243 0.2585 0.4622 2.7091 2.9159 1.3818 1.8095 -0.5958 -2.1405 3.7707 4.1859 -1.5427 5.0341 5.2417 -2.25 -3.4654 -3.2466 -4.5717 -4.4622 -1.5736 -2.6328 -3.5822 -0.8231 -0.5945 3.6346 4.374 5.8556 -1.4024 6.2251 -3.1753 -5.524 -5.3231 -1.7528 -0.6325 -2.4422 -3.6157 -2.587 -2.5416 -4.6241 -3.0263 -3.1876 -2.3314 2.5043 -0.7081 -0.23 0.9926 -0.8301 0.4301 -1.2157 1.396 1.9791 -0.8702 -1.7414 0.7852 2.244 -1.3858 -0.1235 -0.525 -0.6869 -1.3773 -1.1939 -1.5389 1.473 3.2724 -0.3184 -1.3072 2.5613 -2.7325 1.7639 -2.0936 -0.1779 0.1539 -1.6526 -1.3269 -1.9343 2.2326 1.0613 0.828 2.7973 3.7818 4.0319 -0.1364 0.6012 -1.1239 -1.1774 0.9296 -1.1063 -0.6056 -0.0723 -0.1938 0.3551 -0.695 0.442 0.0344 -0.4405 -0.2712 0.8293 -0.872 0.2014 0.7511 0.9067 1.5716 -1.1227 0.8894 -0.4576 -2.1657 -0.7425 3.012 -1.9216 0.9544 -0.6958 1.2627 0.1403 1.4892 1.1192 -2.1719 1.3958 -0.9887 -2.9459 -2.5356 -2.2855 -0.824 0.2257 -1.5252 3.2964 3.2244 3.6393 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.04.19 02B2945E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 105.8348 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.616 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18186237342313621338 10675989 125 16754923569853089860 11796584 16 16732979842633115682 12107183 9 16984647991186321610 12236239 1 17489587913268741543 12363563 72 17895202146569837083 12403814 3 18342735226093768351 12553582 1 18264507202707322671 12633257 1 18059871557649293737 12714826 92 18334867069234863716 13140716 1 18124591144349191398 13224815 77 18409729547774260964 13544653 18 18261113001743341071 13965767 371 17483998945688781755 14341114 328 16988576744016606139 14790565 3 17472699603429145452 15163728 17 12894254819759849043 15209294 21 17275392001284604362 17357779 13 18261943128943609853 17980427 23 16773524330440303417 1813 80 18262815037074076349 20600515 1 17023736957072647029 20642791 268 17703805720441980568 20739085 24 18267875045499206396 21049683 118 17611157405085537945 21267235 1 18342175562576467910 21304303 282 16881006973222194229 22182313 1 18129383705138902582 23175994 123 17749391516080327357 23184049 59 18271810180303109910 23559900 14 16371001966215948502 2748010 2 18199737077850244388 312423 11 17677063390484422236 3380486 145 18342463625647908401 350125 39 18341046402235800044 3633792 109 17917990534974358487 4921388 177 17458626657614424340 5104073 3 18267852918592063064 57527295 17 17825071936729483527 81228 2 17967537822792686877 9709674 26 18055064368321876588 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 477.19 9.59 2.71 1.72 5.35 2.02 0.75 -4.65 3.18 -1.2 -0.69 -2.04 -0.14 1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1049.976 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 256.4 Conformer RMSD 7 2010.04.19 0.6 Diverse Conformer ID List 6 2010.05.05 1 9 5 7 4 2 6 3 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.57 10 -0.15 11 0.1 12 -0.15 13 -0.15 14 -0.28 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.14 23 0.14 24 0.14 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.6 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 0.11 5 0.01 6 0.09 7 0.09 8 0.47 9 0.47 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 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 cation 1 3 donor 3 14 22 23 hydrophobe 6 11 17 18 19 20 21 rings 6 4 5 6 7 8 9 rings 6 6 7 12 13 15 16 rings 24 0 0 0 0 0 0 0 1 26