2193671 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 17 16 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 13 13 14 14 15 15 16 16 17 17 18 18 20 20 19 10 8 12 8 9 10 10 12 24 8 11 12 14 21 22 13 23 15 16 20 25 17 26 18 27 19 28 19 29 30 31 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 7 8 12 11 13 23 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 -5.6852 4.7844 -0.2381 1.3748 2.064 2.8153 0.4665 0.7051 2.3763 3.1466 -0.795 1.5604 -2.0003 2.5512 -2.6461 -2.4719 -3.7894 -3.6152 -4.2739 3.6704 1.5319 3.2377 -1.01 3.5981 1.7138 -2.2787 -1.9677 -4.2925 -3.9813 3.7338 4.5339 -1.6995 0.0253 -0.9358 3.432 -0.505 1.703 1.2725 -0.1562 -1.8998 0.3911 1.698 2.2518 0.8602 -2.6782 0.7219 0.222 -0.0727 -0.5727 -0.7201 -3.3376 -2.3314 -1.9769 2.736 2.3426 -2.7165 1.2212 0.329 -0.1783 -1.071 -3.889 -3.3486 -0.1334 -0.4424 -0.4081 0.5142 -0.4258 0.044 0.0638 -0.2771 -0.7622 -0.2746 0.2259 0.2339 0.1369 0.4992 -1.0826 1.2746 -1.1666 1.1907 -0.0299 0.8193 -1.3131 -1.4316 0.4708 0.1513 1.1916 -1.9754 2.2316 -2.1243 2.0847 1.7511 0.164 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0021790700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 56.6681 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18260558860667565123 12107183 9 18054239739471239441 12236239 1 17418100961797469165 12363563 72 18266180526181897914 12553582 1 18125171441301020462 13140716 1 18053096508748968680 13533116 47 18341336686585651675 13544653 18 18334863766341722406 13862211 1 18412547596445645798 13955234 65 18197777906806201345 14178342 30 17629489583829523731 14576447 43 18412263947545641830 14787075 74 18338247037183452972 14848160 33 18410853226882714367 15375462 189 18202565085537828197 15635459 17 18333732450660539259 16945 1 18412826914763549036 200 152 18202002157518224725 20028762 73 17916868048702035511 20281475 54 18337112272073799057 20645477 70 18335979882413564305 21033650 10 15720233868770894333 21267235 1 18272380792541302614 21452121 199 18264200319136352360 221490 88 18408323263459115735 2255824 54 18270967971850617108 23184049 29 17978232660658017374 23526113 38 18040719147145626120 23557571 272 17385715911958582885 23559900 14 17967810518191274727 23598288 3 18055913191019224005 33824 294 18339924929933233226 5104073 3 18271241608295235219 58807428 26 17983273101212167560 59682541 52 18266433526532525047 76465 3 18336825286564747267 7970288 3 18197218044497325279 81228 2 17405996158655668016 9709674 26 18259706705266045691 9999458 23 18266459982856204844 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 395.61 9.72 3.12 1.02 6.14 0.45 0.04 5.89 -0.62 -3.56 0.8 0.58 0.13 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 824.256 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 226.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.18 10 0.5 11 -0.18 12 0.62 13 0.03 14 -0.29 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.38 20 -0.3 23 0.15 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.57 5 -0.42 6 -0.49 7 0.03 8 0.62 9 0.44 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 6 13 15 16 17 18 19 rings 6 5 6 7 8 10 12 rings 20 0 0 0 1 1 0 0 1 3