662669 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 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 2 2 2 3 4 4 5 5 5 6 6 7 7 7 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 23 23 24 19 3 8 12 9 8 13 9 19 28 22 24 8 9 10 11 25 13 14 15 26 27 16 17 29 30 31 32 18 33 18 34 35 20 21 22 23 36 37 24 38 39 2 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 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 2.9572 -1.2411 0.0967 -3.2501 1.5131 4.8194 -0.9554 -1.9184 0.265 -1.3934 -2.7792 -1.8136 -3.661 -3.2881 -2.0482 -5.0276 -4.6614 -5.5319 2.7909 3.9386 5.1562 3.8073 6.2215 6.0034 -0.6831 -2.7552 -1.1322 1.4719 -2.6161 -1.1109 -2.4782 -2.7375 -5.735 -5.0488 -6.6053 5.3005 2.8946 7.1917 6.8017 1.9971 2.2276 2.0837 0.8868 0.1658 -2.2476 0.0554 1.045 0.7582 -1.2704 -1.4997 3.552 -0.391 -2.8076 4.1363 -0.6501 -3.0327 -1.9522 0.7802 -0.139 0.2151 -1.3584 -0.6734 -1.881 -2.0912 3.4928 4.189 -0.8493 -3.6626 4.2092 5.1394 3.5137 0.177 -4.0461 -2.1175 1.1668 -1.6908 -0.4289 -2.6088 0.15 0.1777 0.166 0.1327 0.082 -0.7174 0.0888 0.133 0.1118 0.037 0.0341 0.2341 0.083 -0.0164 -1.1483 0.0791 -0.019 0.029 0.1012 0.0168 0.5614 -0.6054 0.4661 -0.1772 0.0005 0.7904 0.8093 0.0767 -0.0541 -1.71 -1.0689 -1.7285 0.1158 -0.0581 0.0275 1.0644 -1.087 0.8832 -0.2777 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A1C8D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.74 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.74 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18337953514939644867 105312 117 17680984093829621933 10595046 47 18334298665553853484 10693767 8 18055617663654034175 11056379 131 18337392625874258316 11809386 21 18187641345879793610 12107183 9 18271258144578954689 12166972 35 17676770971445588911 12403259 226 18412822508021783888 12760667 363 18342736325711008127 12788726 201 18260540083392392019 13402501 40 18343022203024390110 13862211 1 18341048622802366407 14347332 77 18335419054294962246 14508225 48 18336818771474029429 14790565 3 17332249693340999953 14866123 147 18269280075942286369 15042514 8 18411140225640950801 15196674 1 18339643442187847147 15250474 111 18116707427193448098 15352361 1 18411982489828031898 15927050 60 17980478963156260893 16087824 20 18336826370131213645 17492 89 18411700972434261846 17844677 252 18410579457773612856 17857418 61 18411982477017106474 1813 80 17822007644407596348 20403669 9 18343026596643811998 21236236 1 18271243824984032769 21267235 1 18410017662464871755 21279426 13 18335976537187805511 21478907 32 18410575093538097017 21703447 108 18338221765564534032 22950370 63 18338521962050174491 23402539 116 18341890810064560591 23522609 53 18122941777707042040 23559900 14 18411972585559750432 24771750 20 16887802320286497533 255183 313 18125176948240749049 3004659 81 18114740529444443350 3103668 31 18188199915615881077 335352 9 18411135862444509391 3421961 26 18198340860664147592 3882209 13 16976139253431541918 4214541 1 18339924797427849376 4409770 3 18262228908005656317 463206 1 18264771149812423458 5104073 3 18129938988929148138 559249 180 18409445878148772899 59755656 215 18335978675775791111 59755656 520 18054227618552037113 6138700 20 18410011044400556795 7164475 11 18335424581992316724 77188 2 18266178512396468413 7970288 3 18267582588397180071 9709674 26 18336270149446786466 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 463.13 13.81 4.04 0.72 14.44 3.27 -0.07 -11.89 0.27 -4.33 -0.82 0.16 0.16 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1034.591 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 7 11 10 12 8 6 9 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 -0.15 12 0.26 13 0.31 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.54 2 0.31 20 0.09 21 -0.15 22 0.16 23 -0.15 24 0.16 25 0.15 28 0.37 29 0.15 3 -0.71 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.49 6 -0.62 8 0.11 9 0.35 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 5 donor 1 6 acceptor 3 2 4 8 cation 5 2 3 7 8 9 rings 6 11 13 14 16 17 18 rings 6 4 7 8 10 11 13 rings 6 6 20 21 22 23 24 rings 24 0 0 0 0 0 0 0 1 3