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11 21 2 1 10 4 5 12 33 1 1 11 9 16 19 34 1 1 14 8 24 18 39 2 1 22 1 17 23 56 1 1 23 2 19 22 57 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 -4.4172 -4.3329 6.0183 0.1119 -0.0576 0.7498 2.2034 2.9206 -1.5926 0.6872 -2.1353 2.1955 0.1157 4.3293 3.1708 -1.3521 -2.4613 4.5602 -3.6443 2.9719 -1.7143 -3.9868 -4.4554 5.4131 0.2929 0.7212 5.7276 -5.8224 -6.2172 -0.0451 0.7443 2.1742 0.5863 -1.9861 2.3649 2.7066 0.6503 0.2079 4.3347 3.0288 3.0517 -1.7606 -1.4501 -2.2091 -2.2274 5.213 5.0313 -3.9432 -3.8756 3.527 3.4588 1.9802 -1.4745 -2.7208 -1.0495 -4.4377 -5.5126 -0.3382 -0.0483 1.3058 1.7338 0.7271 0.1088 5.9425 4.893 6.6138 -4.613 -6.3507 -6.1528 -7.2955 -5.6949 -5.9342 -1.0096 0.8213 -0.1851 -2.3723 0.1273 1.374 1.2804 0.0213 0.2243 -1.2129 1.6016 -1.1946 2.6981 0.272 2.4071 2.7921 -0.886 1.7832 1.7886 -0.0879 0.0857 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NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.471 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.758 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18333729122108266745 10693767 8 18200577211818501895 10906281 52 18198084602173751956 11135609 187 18193265519549584053 11578080 2 16880470364091910255 11607047 403 16121862673048257555 12011746 2 18259982699400165447 12107698 1 18343582932526698724 12166972 35 17968095343300784916 12236239 1 17989486346720127181 12403260 363 18410292484953829320 12645989 146 18343023264208158918 12788726 201 18129119874147125072 13140716 1 18338528520244014641 13224815 77 18341891891979944937 13782708 43 16271927142364129991 13862211 1 18410853244378847690 13911987 19 18187087294639407503 14223421 5 18118688712348721945 14787075 74 18342740757763979249 14790565 3 18337965561764319184 15196674 1 18411420613732648120 15209289 33 18409733945731159592 17349148 13 18260552199595425080 19591789 44 18410013260207380208 20028762 73 18273208690807149046 20691752 17 18260835898932951177 20775438 99 16977832497021803015 21033648 29 17749657563387396316 21267235 1 18411990173724640249 21421861 104 17899420783322015729 21521239 73 18271516598056458055 21814621 53 15697442105450973434 21857420 4 15760432310267173782 22393880 68 18338226081658532565 23402539 116 18413388722302791740 23522609 53 18055106274598495040 23559900 14 18261954170956751185 23569943 247 17770793321122290270 2871803 45 18335976532233500477 335352 9 18409733919813961716 3383291 50 18261671477196383482 34934 24 18339081459129711641 350125 39 18334864874923670380 392239 28 18340775857628838448 484989 97 18117000099012801027 5104073 3 18272656761523083568 59755656 215 18334856095609720894 6086070 43 18268130012106740149 6138700 20 18264493880526184210 7495541 125 14836118922734691515 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 574.22 12.55 3.03 1.51 1.46 0.4 -0.2 2.47 -4.02 -0.85 0.66 1.73 0.54 -1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1199.667 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 14 1 -0.56 10 0.27 14 0.06 2 -0.68 22 0.28 23 0.28 24 0.45 25 0.27 26 0.27 27 0.06 28 0.28 3 -0.57 4 -0.81 67 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 5 7 8 14 15 18 rings 6 5 6 7 8 10 12 rings 6 5 6 9 11 13 16 rings 6 9 11 17 19 22 23 rings 29 10 10 0 0 0 0 0 1 3