2765 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 8 7 7 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 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 15 15 15 16 16 8 12 14 15 32 14 16 5 6 7 17 6 18 19 20 21 8 9 10 11 22 13 23 13 24 14 25 26 27 16 28 29 30 31 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 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 -0.1841 -2.7625 -3.2797 1.4593 0.2774 1.6423 1.9745 1.1416 3.3161 1.6259 3.8127 -1.0926 2.9675 -2.4141 -4.0535 -4.4308 1.5253 -0.1621 -0.4341 1.8472 2.1018 3.9883 1.0101 4.858 -1.1926 -0.8082 3.3564 -3.9949 -4.7625 -5.322 -4.6367 -2.1934 -0.5013 0.0487 -0.7649 1.8356 2.3973 2.9801 0.4882 -0.6226 0.3449 -1.8744 -0.9081 -1.3946 -2.0177 -0.7019 0.6334 0.0574 2.0805 1.855 2.9812 3.9566 2.8126 1.199 -2.7683 -1.0203 -2.2999 -1.6574 -2.9943 1.7254 0.3269 -0.5753 0.8586 0.2137 -0.6351 1.1195 -0.9419 -0.6821 0.0418 0.2631 -0.299 -0.2901 0.0546 0.0662 0.4139 -0.0287 0.4198 0.038 0.9165 -0.4566 -1.7399 0.8703 -0.53 -0.1597 1.2299 0.0494 0.0566 0.6865 -0.6371 0.9981 0.6931 0.8892 1.6908 -0.3841 -1.1741 1.9407 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000ACD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.71 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18060135458031369799 10130415 120 18333730204318822698 104564 63 18195535800559544900 10688039 33 17895763889769927773 10980938 120 18409448115578457054 11086676 242 18336835199443971632 11471102 20 18408037424901088510 116883 192 18053387595915202878 12507557 5 18411416233023813579 13132413 78 18342176635463749512 13134695 92 18408878525547710404 13140716 1 18192992840670390840 13922767 16 18335137592113547679 14790565 3 18120377811845298404 15042514 8 17327737298068993546 15442244 35 18412264995501714225 15501101 241 18113897182398050926 15848700 24 18341048523854211774 17041 49 18411984649995777415 17492 89 18271525411424834327 17802600 8 18409162212791359013 192875 21 18273208699528471225 20559304 39 18411426119637660676 20671657 1 18267868452592252548 21524375 3 17622732337399439588 21639500 275 18338223981471895663 21665062 11 18338529572494989273 22094290 62 18339926012264972324 2255824 54 18337957912484983244 22892500 29 18335131024997717743 23184049 59 18412544288540307422 23402539 116 18199739276156289422 23598291 2 18057877124923724566 2748010 2 18122615068634942596 305870 269 18050002495881705568 350125 39 17830745605047653858 4175511 71 18339653247619101084 474 4 18266454497839939745 5939293 188 18341614849604565156 7364860 26 18340203106665256364 74978 22 18339363075397276807 7832392 63 18341610473001378502 81228 2 17903368008917844546 84936 182 17913769693606719480 9971528 1 18272651216931235318 9981440 41 17547840215043349216 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 313.44 7.43 2.61 0.86 6.67 1.76 -0.05 -1.48 -0.8 -2.23 -0.14 0.46 0.03 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 665.691 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 69 51 75 67 39 30 48 79 70 71 17 62 61 76 40 24 27 49 59 74 31 18 60 41 12 15 38 68 52 34 65 45 47 33 26 3 55 21 11 54 25 7 9 72 22 64 5 16 43 46 44 10 2 77 8 56 63 29 57 37 20 4 28 42 19 78 13 14 23 32 35 66 50 36 58 6 73 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.36 10 -0.15 11 -0.15 12 0.34 13 -0.15 14 0.44 15 0.37 16 0.25 17 0.1 18 0.1 19 0.1 2 -0.82 20 0.1 21 0.1 22 0.15 23 0.15 24 0.15 27 0.15 3 -0.7 32 0.4 4 -0.07 5 -0.2 6 -0.2 7 -0.03 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 donor 3 2 3 14 cation 5 2 3 14 15 16 rings 6 7 8 9 10 11 13 rings 16 0 0 0 0 0 0 0 1 1