44142657 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 44 45 46 47 16 16 7 7 6 6 6 6 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 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 28 29 13 28 23 27 6 8 15 18 29 42 6 7 9 11 8 13 12 10 30 14 16 14 31 21 23 22 32 33 34 35 17 19 18 36 20 24 37 24 25 27 38 26 39 40 41 29 43 28 44 45 46 47 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 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 44 45 46 47 -1.3721 -6.5919 -2.3241 5.5606 -0.6243 -0.9507 -1.8486 -2.8757 0.7345 1.7141 0.0176 -4.3223 -2.013 1.3588 -3.0741 3.1123 3.5219 4.882 4.0278 5.8218 -5.2755 -2.6944 -4.9037 5.3853 7.0863 -2.6904 -6.549 -2.0061 6.8932 0.9806 -0.2458 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2012.11.26 45.859 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18124875913349481789 10622 236 17627496465448577639 10906281 52 18129400283554656053 1100329 8 18339923826696428441 11135609 99 18409449173032078894 11135926 11 18266173934525625629 11227688 84 17113264897581221582 11524674 6 17346598577744267023 11578080 2 17057517330211625385 12166972 35 17967256398928738380 12236239 1 18113622270216127956 12655364 131 17985284979984481083 12788726 201 18339640040679374344 13140716 1 18126851723181290977 13862211 1 18341893000392691733 14117953 113 18342459201446420214 14705955 166 16701460052916195048 14790565 3 18339082575631661761 14866123 147 18339923826844920363 15001296 14 18261105322927553786 15042514 8 18338800138845657091 15131766 46 16300662973435169436 15183329 4 18411415115989587798 15250474 111 18335975424970993938 15439362 3 17401202275390999101 15849732 13 17821729442491364351 15927050 60 17621885284239927305 16628084 112 18115580418509660027 17492 89 17979914135590533407 19319366 153 17967530164512908418 19958102 18 18334563664197292751 21133410 171 17117420931555354630 21236236 1 18339925909840703545 21267235 1 18409454665535705536 21781051 124 18115328759950142995 21792934 111 18341603802601150809 22311459 1 18413389830388523237 23522609 53 18124629511103013209 23559900 14 18270953678041343664 23569917 315 18343023333302669255 23576562 1 17969212508114488541 249057 3 18335139804332909188 283562 15 18271529676838652745 3004659 81 18113336401851675488 3178227 256 18337405898293686513 335352 9 18411698798980298429 3383291 50 18411699881022575803 34797466 226 17704078404633869052 350125 39 18408886205197603449 4017518 198 17703793604603671966 4073 2 18191587661000682408 44062 13 18340770445943729814 463206 1 18336548308793134090 469060 322 14333140684120158715 5080951 261 17130965651671185653 5081480 168 15357975728336768430 5104073 3 18059014024536970802 559249 180 18335700477695538368 58260988 521 18041574602612454035 59755656 215 18340489976432471870 59755656 520 18334570261779177839 6138700 20 18409166585094245099 6669772 16 18272093756120806855 70251023 43 17474384055791154251 7226269 152 17988927764906766777 9896288 288 18055921987276101473 999808 66 18041009453049922667 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 594.54 16.81 3.9 0.91 15.23 2.27 0.04 3.37 -0.26 -2.41 0.15 -0.57 0.33 -0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1336.308 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 8 3 6 7 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 11 -0.15 13 0.04 14 -0.15 15 0.26 17 -0.15 18 -0.15 19 -0.15 2 -0.08 21 -0.15 22 -0.15 23 -0.11 24 -0.15 25 -0.15 26 -0.15 27 -0.11 28 -0.11 29 -0.3 3 0.05 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.27 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 6 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 cation 1 4 cation 1 4 donor 5 1 13 22 26 28 rings 5 2 12 21 23 27 rings 5 3 5 6 7 8 rings 5 4 18 20 25 29 rings 6 16 17 18 19 20 24 rings 6 5 6 9 10 11 14 rings 29 0 0 0 0 0 0 0 1 1