21179876 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 8 8 8 7 7 7 7 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 2 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 17 17 18 19 18 20 32 20 5 8 26 9 7 10 29 30 31 11 12 16 17 14 15 14 21 15 22 16 18 20 24 25 23 19 27 19 28 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 5 -1 4 9 17 16 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 -4.9709 -5.8785 -4.5692 0.8877 -0.0703 6.1909 7.2207 2.2159 -1.2402 4.8562 3.2006 2.5513 -3.6318 4.5207 3.8715 -2.4133 -1.4751 -3.8602 -2.6904 -4.7158 2.9513 1.811 -2.2237 5.265 4.1199 0.7347 -0.6726 -2.8526 6.3455 8.043 7.4537 -6.6316 1.5349 -0.7065 -2.4906 0.6202 -0.3237 -0.7101 -0.0582 0.2873 0.1351 -0.3753 1.2753 -1.0321 -0.3224 0.944 -1.3635 -0.7725 1.5578 1.1049 2.0064 -1.3107 2.3074 -1.8275 -1.8126 1.7361 -2.3954 1.5247 2.2842 3.0492 -1.6668 -0.2094 -0.4326 -1.3353 -0.6477 0.2848 -0.2923 0.6389 0.6453 -0.5898 -0.0866 0.3301 0.3322 -0.2802 0.3293 0.0259 -0.0275 0.0243 -0.2792 0.2914 0.0045 -0.3546 -0.3139 -0.0348 0.5623 0.017 0.5392 0.0219 -0.5144 1.0699 -0.0188 -0.5634 -0.8913 -0.6686 0.832 0.2909 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01432DE400000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 75.866 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 52.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18334296461792629340 11089746 13 13551474791349166502 11315181 36 18272373070248367072 11524674 6 16630529561687571959 11719270 70 18343297030066946806 12091667 2 17967256390216750000 12107183 9 17542780915535709720 12166972 35 17894916256367227156 12236239 1 17385440994816502104 12616971 3 14836118879769181752 13167823 11 18411416202553100830 13288520 33 18412263948020200453 13668630 136 17561370586460465998 1420 363 17989209248362466406 14251718 22 18408605855596633300 14350574 20 18342459253065012024 15196674 1 18410291406368164921 15961568 22 17750233772105847124 17834072 33 18335422382958030748 17844677 252 18412832394983686745 18681886 176 18411696617511497288 18927931 339 18335707156717791359 19489759 90 18040715861463963128 200 152 17917711284015091104 20645477 70 18272937090054885238 21054139 6 18186517726685260298 21267235 1 18334580183358995787 21623969 137 17203334411805368670 21709351 56 18334009506158126564 221357 26 18412261739874539776 2297311 6 18411422812866368045 23035841 295 18410294722647485011 23402539 116 18333447642551713068 23402655 69 18336546015106407600 23557571 272 18411986853446103085 23559900 14 18413099563408419368 3004659 81 18335137592519814096 314173 85 14405190572838850056 3268164 11 17385715885924839981 335352 9 18409726262920994597 3545911 37 18408603638903242408 4073 2 18114467846192130034 4214541 1 18411136922462843049 4325135 7 18334859428345606391 5104073 3 18341609300195381872 542803 24 16660646245743986312 59755656 520 16298389058565740763 7062679 117 18408042913848271551 7495541 125 17917710253317892232 77779 3 18411136922235996232 9709674 26 18335142024351180659 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 374.06 15.67 1.85 0.7 10.97 0.07 0 3.45 2.28 -2.13 0.2 0.01 -0.03 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 804.709 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 203.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 17 16 8 14 12 20 7 6 5 19 2 10 13 18 4 15 1 9 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.57 10 0.1 11 -0.15 12 -0.15 13 0.03 14 -0.15 15 -0.15 16 -0.14 17 -0.14 18 0.54 19 -0.14 2 -0.65 20 0.71 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.4 3 -0.57 30 0.36 31 0.36 32 0.5 4 -0.46 5 -0.49 6 -0.51 7 -0.71 8 0.1 9 0.42 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 3 2 3 20 anion 6 8 10 11 12 14 15 rings 6 9 13 16 17 18 19 rings 20 0 0 0 1 1 0 0 1 10