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-0.4944 0.4108 -2.1784 2.1961 0.8565 -0.7972 0.0493 -0.1244 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005097E400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.4447 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.177 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18342457036635631928 11059845 2 18058183735020210057 11297750 10 18338785771648094512 11497681 19 18410856521844991942 11607047 191 12535633760310042965 11672396 167 18339921641281716279 117089 54 18335708260234684459 11756154 67 18408323302483398439 12013929 2 18408318879658710879 12539745 222 17917715651738440312 13150687 139 11242244126485827632 13248334 5 18053377983673867528 13631057 29 18336263436707977184 13673619 4 18410569591426748821 14340393 91 18040711455266004405 15131766 46 15336268118099653528 15152005 77 18201715137702715743 15773216 30 18265337399192239308 16067689 302 18273215318853887064 16992752 21 18334018263723141188 18335252 98 18341890789154369330 19246450 95 17632304428734270355 19301679 30 18130794408580132718 19841028 212 18335419093076398794 20771845 65 18342176704152156281 21049683 271 18335701676160342516 21130935 74 18124597746568597923 21267235 1 18410854360616540515 21344244 246 17968946409026212892 21403212 168 10592047959902412236 21716022 299 18114755935292409228 22224240 67 10303814284883429955 22899556 56 16629692713169460113 23523787 8 14923942379216151641 23523788 1 17417542319432743374 23559900 14 18116429435761735357 23729398 52 18268992175721907608 255183 451 18187926222418024181 3918712 181 9583250422185114119 393628 179 11314312775833411798 4107672 100 17677042431270949405 437815 12 18410856577120501987 44280117 145 18263363595536750036 4461854 278 17561362898638474542 5219985 9 18410854360632605136 54039377 194 18410857659568597358 5470011 282 18113618993572709134 54728670 133 16414921816902525049 5937810 71 11530746087017328015 6057620 51 18187651276556500342 6058803 2 16554505079856920613 636775 8 18410578362488640806 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 629.27 29.15 5.21 1.16 1.2 3.84 0 -43.56 0.17 -0.26 -0.03 -0.01 1.46 2.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1343.249 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 19 20 11 13 43 59 58 72 50 63 41 25 28 67 5 55 70 16 22 36 66 3 37 17 46 26 68 10 2 69 60 30 27 71 64 7 48 9 23 35 18 49 33 62 29 39 40 34 42 6 73 52 45 56 61 44 47 24 21 14 38 15 54 51 32 12 65 57 8 53 31 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 50 1 -0.43 10 -0.53 11 -0.53 12 -0.53 13 0.34 14 0.34 15 0.66 16 0.66 17 0.71 18 0.71 19 0.03 2 -0.43 20 0.03 21 -0.14 22 -0.14 23 -0.18 24 -0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.65 30 0.08 31 -0.15 32 -0.15 33 0.08 34 0.08 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 48 0.5 49 0.45 5 -0.57 50 0.45 51 0.45 52 0.45 6 -0.57 7 -0.57 8 -0.57 9 -0.53 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 10 donor 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 3 5 15 anion 3 4 6 16 anion 6 19 25 27 29 31 33 rings 6 20 26 28 30 32 34 rings 34 2 2 0 2 2 0 0 1 27