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7 1.7.2 Szybki openeye.com 2012.11.26 87.0726 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.624 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 14273741698796382473 10692045 39 15647604554387768024 10763959 59 18186809071949842004 10928967 22 9871474154169813044 11089746 13 18334576811514438062 12422481 6 16950280711197803684 12633257 1 13912619246652598919 12788726 201 17488743346973805049 13103583 49 10665496397094143758 13551218 46 9151165459366103485 13690498 29 17773020072596664727 14251764 30 10015590514771253500 14251764 38 18190748737559835108 14420673 8 8502111667836068632 14848178 96 18410301306869220984 14950920 106 13118008802944488543 15064981 113 17703522077508826524 15064986 96 12180383722888340329 15289351 153 17917711336810830784 15799311 1 10231467592581668928 16728300 4 8502072077693334121 16991981 162 16054935095143845144 16994733 274 17168698606679448469 17780758 139 11169901810217287654 1813 80 12103843454113706762 18608769 82 18335986480211428963 193927 3 11959728257131138226 19958102 18 15913336805601544892 20511986 3 18339067246924498138 20715895 44 18335419067575710836 21033648 29 17023193682147955095 21049683 271 17980201117533241823 21298829 104 18409450254209264476 21315763 76 18409729552122417336 21968339 14 17775284950838147862 22907989 373 17489877003391318539 22950370 63 9655586214423795106 23559900 14 17988066894214770201 23569914 2 16374065055825940981 2748736 6 18335414686408687628 2838139 119 18261951830478773053 3089732 80 10952047857840177844 3117164 225 11025796500598029975 312425 54 12613042707721574180 312425 83 17273153296794426324 351380 3 9655577409503403052 3610482 184 16988022508499159089 376196 1 18335424582229959730 393628 179 17916575592411918304 44317340 157 18271537394219299247 44880168 125 13046209594640702880 465052 167 8430321251514440848 474 4 18334298638803283642 5104073 3 17821447941265237523 53917941 68 18335419084328637091 543368 44 18412540999333720173 5486654 36 9295296040267261735 563151 74 16515675615909495401 56633871 153 8142077659268681825 636775 8 9006519246831590488 6371009 1 18412259511493629128 7237137 82 18131067182042896055 7918774 8 11887668489792188468 7970288 3 10375570612946798661 8863177 126 9583518720296157748 9981440 41 18261397783898293514 999808 66 10231758919928533284 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 509.27 16.23 3.28 1.45 9.65 0.57 -0.19 -13.38 4.41 0.92 -0.02 -1.37 -0.39 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1101.27 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 12 34 23 19 35 40 24 26 33 27 22 36 8 15 1 32 39 20 18 3 16 38 21 30 10 13 25 37 29 7 4 31 11 9 17 14 28 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.33 11 0.41 12 0.44 13 -0.14 14 0.1 15 0.09 16 -0.15 17 -0.15 18 0.37 19 0.69 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.81 39 0.15 4 -0.52 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 0.27 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 cation 1 3 cation 1 5 donor 6 13 16 17 22 23 25 rings 6 14 15 20 21 24 26 rings 6 2 3 6 7 8 9 rings 6 4 5 12 14 15 19 rings 26 0 0 0 0 0 0 0 1 1