82
1_Ac single molecule
8        6.036564000     -5.733160000     -0.521579000
1        6.213765000     -4.963166000     -1.065385000
5        4.897366000     -5.643073000      0.221937000
8        4.591362000     -6.730395000      1.000500000
1        5.315227000     -7.362770000      1.024841000
6       -0.007111000     -1.267499000     -1.239228000
1       -0.640717000     -2.156899000     -1.233157000
1        0.613186000     -1.299998000     -2.137394000
6        1.763200000     -0.000055000      0.000014000
1        2.405302000      0.004207000      0.883337000
6        0.896092000     -1.276174000      0.005773000
6        1.850085000     -2.471786000     -0.011336000
6        1.933482000     -3.389948000      1.043210000
1        1.251085000     -3.302510000      1.879684000
6        2.875576000     -4.409152000      1.036471000
1        2.906974000     -5.097913000      1.871666000
6        3.782972000     -4.575498000     -0.009518000
6        3.695275000     -3.652903000     -1.067695000
1        4.380372000     -3.740270000     -1.901885000
6        2.756781000     -2.636053000     -1.071655000
1        2.720583000     -1.951827000     -1.910349000
8        6.036636000      5.733129000      0.521527000
1        6.213860000      4.963121000      1.065306000
5        4.897433000      5.643056000     -0.221982000
8        4.591438000      6.730344000     -1.000450000
1        5.315289000      7.362736000     -1.024802000
6       -0.007089000      1.267504000      1.239302000
1       -0.640684000      2.156819000      1.233198000
1        0.613213000      1.300032000      2.137372000
1        2.405297000     -0.004231000     -0.883276000
6        0.896107000      1.276205000     -0.005796000
6        1.850115000      2.471675000      0.011364000
6        1.933517000      3.389873000     -1.043276000
1        1.251115000      3.302500000     -1.879617000
6        2.875624000      4.409159000     -1.036505000
1        2.907026000      5.097826000     -1.871737000
6        3.783027000      4.575494000      0.009478000
6        3.695325000      3.652864000      1.067750000
1        4.380427000      3.740129000      1.901900000
6        2.756818000      2.636061000      1.071621000
1        2.720617000      1.951836000      1.910316000
8       -6.036588000     -0.521496000      5.733151000
1       -6.213822000     -1.065268000      4.963141000
5       -4.897384000      0.222010000      5.643068000
8       -4.591376000      1.000477000      6.730354000
1       -5.315221000      1.024832000      7.362753000
6        0.007096000     -1.239290000      1.267473000
1        0.640698000     -1.233225000      2.156876000
1       -0.613210000     -2.137395000      1.300100000
6       -1.763200000     -0.000033000      0.000023000
1       -2.405195000      0.883296000     -0.004240000
6       -0.896097000      0.005811000      1.276183000
6       -1.850094000     -0.011382000      2.471754000
6       -1.933485000      1.043258000      3.389952000
1       -1.251080000      1.879632000      3.302481000
6       -2.875582000      1.036526000      4.409153000
1       -2.906975000      1.871722000      5.097914000
6       -3.782988000     -0.009454000      4.575497000
6       -3.695297000     -1.067726000      3.652865000
1       -4.380402000     -1.901910000      3.740230000
6       -2.756800000     -1.071600000      2.636055000
1       -2.720607000     -1.910295000      1.951829000
8       -6.036612000      0.521610000     -5.733138000
1       -6.213804000      1.065423000     -4.963146000
5       -4.897417000     -0.221909000     -5.643061000
8       -4.591424000     -1.000473000     -6.730385000
1       -5.315296000     -1.024812000     -7.362754000
6        0.007104000      1.239239000     -1.267529000
1        0.640701000      1.233129000     -2.156842000
1       -0.613191000      2.137371000     -1.299930000
1       -2.405306000     -0.883318000      0.004198000
6       -0.896104000     -0.005758000     -1.276197000
6       -1.850107000      0.011317000     -2.471707000
6       -1.933516000     -1.043229000     -3.389868000
1       -1.251120000     -1.879669000     -3.302530000
6       -2.875618000     -1.036450000     -4.409157000
1       -2.907025000     -1.871681000     -5.097825000
6       -3.783012000      0.009542000     -4.575496000
6       -3.695304000      1.067719000     -3.652901000
1       -4.380399000      1.901875000     -3.740169000
6       -2.756801000      1.071676000     -2.636059000
1       -2.720594000      1.910370000     -1.951834000

82
1-DMSO-ACN single molecule
6        0.000000000      2.847151000      2.743000000
1        1.024038000      2.494731000      2.734200000
6       -2.241092000      2.776232000      1.894600000
1       -2.983377000      2.370050000      1.218600000
8       -3.387429000      5.935320000      4.582900000
6       -0.922889000      2.299230000      1.838500000
6       -0.487249000      1.177710000      0.903800000
6        0.662899000      1.645765000     -0.007700000
1        1.483153000      2.020631000      0.608100000
1        0.313745000      2.465578000     -0.638900000
6       -2.611808000      3.762187000      2.803400000
1       -3.638686000      4.105556000      2.825800000
6       -1.678954000      4.323388000      3.693900000
6       -0.372485000      3.831375000      3.648200000
1        0.367299000      4.226311000      4.333500000
8       -1.301412000      6.003477000      5.645300000
1       -0.424305000      5.619689000      5.688835000
6        0.000000000      0.000000000      1.766200000
1       -0.816118000     -0.337586000      2.408500000
5       -2.112387000      5.461350000      4.688200000
1       -3.575011000      6.622699000      5.228508000
6        0.000000000     -2.847151000      2.743000000
1       -1.024038000     -2.494731000      2.734200000
6        2.241092000     -2.776232000      1.894600000
1        2.983377000     -2.370050000      1.218600000
8        3.387429000     -5.935320000      4.582900000
6        0.922889000     -2.299230000      1.838500000
6        0.487249000     -1.177710000      0.903800000
6       -0.662899000     -1.645765000     -0.007700000
1       -1.483153000     -2.020631000      0.608100000
1       -0.313745000     -2.465578000     -0.638900000
6        2.611808000     -3.762187000      2.803400000
1        3.638686000     -4.105556000      2.825800000
6        1.678954000     -4.323388000      3.693900000
6        0.372485000     -3.831375000      3.648200000
1       -0.367299000     -4.226311000      4.333500000
8        1.301412000     -6.003477000      5.645300000
1        0.424305000     -5.619689000      5.688835000
1        0.816118000      0.337586000      2.408500000
5        2.112387000     -5.461350000      4.688200000
1        3.575011000     -6.622699000      5.228508000
6       -2.847151000      0.000000000     -2.743000000
1       -2.494731000      1.024038000     -2.734200000
6       -2.776232000     -2.241092000     -1.894600000
1       -2.370050000     -2.983377000     -1.218600000
8       -5.935320000     -3.387429000     -4.582900000
6       -2.299230000     -0.922889000     -1.838500000
6       -1.177710000     -0.487249000     -0.903800000
6       -1.645765000      0.662899000      0.007700000
1       -2.020631000      1.483153000     -0.608100000
1       -2.465578000      0.313745000      0.638900000
6       -3.762187000     -2.611808000     -2.803400000
1       -4.105556000     -3.638686000     -2.825800000
6       -4.323388000     -1.678954000     -3.693900000
6       -3.831375000     -0.372485000     -3.648200000
1       -4.226311000      0.367299000     -4.333500000
8       -6.003477000     -1.301412000     -5.645300000
1       -5.619689000     -0.424305000     -5.688835000
6        0.000000000      0.000000000     -1.766200000
1        0.337586000     -0.816118000     -2.408500000
5       -5.461350000     -2.112387000     -4.688200000
1       -6.622699000     -3.575011000     -5.228508000
6        2.847151000      0.000000000     -2.743000000
1        2.494731000     -1.024038000     -2.734200000
6        2.776232000      2.241092000     -1.894600000
1        2.370050000      2.983377000     -1.218600000
8        5.935320000      3.387429000     -4.582900000
6        2.299230000      0.922889000     -1.838500000
6        1.177710000      0.487249000     -0.903800000
6        1.645765000     -0.662899000      0.007700000
1        2.020631000     -1.483153000     -0.608100000
1        2.465578000     -0.313745000      0.638900000
6        3.762187000      2.611808000     -2.803400000
1        4.105556000      3.638686000     -2.825800000
6        4.323388000      1.678954000     -3.693900000
6        3.831375000      0.372485000     -3.648200000
1        4.226311000     -0.367299000     -4.333500000
8        6.003477000      1.301412000     -5.645300000
1        5.619689000      0.424305000     -5.688835000
1       -0.337586000      0.816118000     -2.408500000
5        5.461350000      2.112387000     -4.688200000
1        6.622699000      3.575011000     -5.228508000

94
1'-Urea single molecule
6        1.695524000     -3.071870000      1.986800000
1        1.077689000     -3.643991000      1.305800000
6        2.677230000     -1.016259000      2.724600000
1        2.820672000      0.049870000      2.599600000
6        2.402507000     -3.758486000      2.988800000
1        2.339157000     -4.838855000      3.030200000
6        3.354097000     -1.676749000      3.703000000
1        4.043547000     -1.137849000      4.341100000
8        4.093360000     -5.173254000      5.112300000
6        5.064850000     -3.524270000      7.235100000
1        5.476684000     -2.712601000      7.810900000
1        5.850342000     -4.211511000      6.969300000
1        4.317630000     -4.038963000      7.815400000
8        4.470146000     -3.010514000      6.045900000
1        3.703635000     -5.600788000      4.348935000
6        1.751360000     -1.733239000      1.836600000
6        0.898009000     -0.898787000      0.890900000
6        1.759836000      0.000000000     -0.011400000
1        2.411435000      0.618071000      0.609700000
1        2.393677000     -0.625198000     -0.643700000
6        0.000000000      0.000000000      1.768900000
1        0.625233000      0.624270000      2.410600000
6        3.157537000     -3.116179000      3.896000000
5        3.870340000     -3.765120000      5.115900000
6       -1.695524000      3.071870000      1.986800000
1       -1.077689000      3.643991000      1.305800000
6       -2.677230000      1.016259000      2.724600000
1       -2.820672000     -0.049870000      2.599600000
6       -2.402507000      3.758486000      2.988800000
1       -2.339157000      4.838855000      3.030200000
6       -3.354097000      1.676749000      3.703000000
1       -4.043547000      1.137849000      4.341100000
8       -4.093360000      5.173254000      5.112300000
6       -5.064850000      3.524270000      7.235100000
1       -5.476684000      2.712601000      7.810900000
1       -5.850342000      4.211511000      6.969300000
1       -4.317630000      4.038963000      7.815400000
8       -4.470146000      3.010514000      6.045900000
1       -3.703635000      5.600788000      4.348935000
6       -1.751360000      1.733239000      1.836600000
6       -0.898009000      0.898787000      0.890900000
6       -1.759836000      0.000000000     -0.011400000
1       -2.411435000     -0.618071000      0.609700000
1       -2.393677000      0.625198000     -0.643700000
1       -0.625233000     -0.624270000      2.410600000
6       -3.157537000      3.116179000      3.896000000
5       -3.870340000      3.765120000      5.115900000
6        3.071870000      1.695524000     -1.986800000
1        3.643991000      1.077689000     -1.305800000
6        1.016259000      2.677230000     -2.724600000
1       -0.049870000      2.820672000     -2.599600000
6        3.758486000      2.402507000     -2.988800000
1        4.838855000      2.339157000     -3.030200000
6        1.676749000      3.354097000     -3.703000000
1        1.137849000      4.043547000     -4.341100000
8        5.173254000      4.093360000     -5.112300000
6        3.524270000      5.064850000     -7.235100000
1        2.712601000      5.476684000     -7.810900000
1        4.211511000      5.850342000     -6.969300000
1        4.038963000      4.317630000     -7.815400000
8        3.010514000      4.470146000     -6.045900000
1        5.600788000      3.703635000     -4.348935000
6        1.733239000      1.751360000     -1.836600000
6        0.898787000      0.898009000     -0.890900000
6        0.000000000      1.759836000      0.011400000
1       -0.618071000      2.411435000     -0.609700000
1        0.625198000      2.393677000      0.643700000
6        0.000000000      0.000000000     -1.768900000
1       -0.624270000      0.625233000     -2.410600000
6        3.116179000      3.157537000     -3.896000000
5        3.765120000      3.870340000     -5.115900000
6       -3.071870000     -1.695524000     -1.986800000
1       -3.643991000     -1.077689000     -1.305800000
6       -1.016259000     -2.677230000     -2.724600000
1        0.049870000     -2.820672000     -2.599600000
6       -3.758486000     -2.402507000     -2.988800000
1       -4.838855000     -2.339157000     -3.030200000
6       -1.676749000     -3.354097000     -3.703000000
1       -1.137849000     -4.043547000     -4.341100000
8       -5.173254000     -4.093360000     -5.112300000
6       -3.524270000     -5.064850000     -7.235100000
1       -2.712601000     -5.476684000     -7.810900000
1       -4.211511000     -5.850342000     -6.969300000
1       -4.038963000     -4.317630000     -7.815400000
8       -3.010514000     -4.470146000     -6.045900000
1       -5.600788000     -3.703635000     -4.348935000
6       -1.733239000     -1.751360000     -1.836600000
6       -0.898787000     -0.898009000     -0.890900000
6        0.000000000     -1.759836000      0.011400000
1        0.618071000     -2.411435000     -0.609700000
1       -0.625198000     -2.393677000      0.643700000
1        0.624270000     -0.625233000     -2.410600000
6       -3.116179000     -3.157537000     -3.896000000
5       -3.765120000     -3.870340000     -5.115900000

94
1'-W single molecule
8       -4.348084000      3.078861000      6.139500000
8       -3.583566000      5.157588000      5.361800000
1       -3.164485000      5.600895000      4.624570000
6        0.000000000      1.776526000      0.017100000
1        0.628786000      2.403411000      0.652800000
1       -0.618773000      2.432986000     -0.598200000
6       -0.903487000      0.897733000      0.898200000
6        0.000000000      0.000000000      1.767800000
1       -0.622429000     -0.626888000      2.409700000
6       -1.764610000      1.718624000      1.861200000
6       -1.598729000      3.076608000      2.051500000
1       -0.941958000      3.627348000      1.389500000
6       -2.258822000      3.756666000      3.078700000
1       -2.101033000      4.821629000      3.196400000
6       -3.113923000      3.097216000      3.953300000
6       -3.340634000      1.742542000      3.703800000
1       -4.052392000      1.206945000      4.319800000
6       -2.682773000      1.063372000      2.693700000
1       -2.879302000      0.008810000      2.544800000
6       -4.841570000      3.590627000      7.394100000
1       -4.190750000      3.275271000      8.192200000
1       -5.835015000      3.213648000      7.569800000
1       -4.867865000      4.666714000      7.356700000
5       -3.720179000      3.825054000      5.212100000
8        4.348084000     -3.078861000      6.139500000
8        3.583566000     -5.157588000      5.361800000
1        3.164485000     -5.600895000      4.624570000
6        0.000000000     -1.776526000      0.017100000
1       -0.628786000     -2.403411000      0.652800000
1        0.618773000     -2.432986000     -0.598200000
6        0.903487000     -0.897733000      0.898200000
1        0.622429000      0.626888000      2.409700000
6        1.764610000     -1.718624000      1.861200000
6        1.598729000     -3.076608000      2.051500000
1        0.941958000     -3.627348000      1.389500000
6        2.258822000     -3.756666000      3.078700000
1        2.101033000     -4.821629000      3.196400000
6        3.113923000     -3.097216000      3.953300000
6        3.340634000     -1.742542000      3.703800000
1        4.052392000     -1.206945000      4.319800000
6        2.682773000     -1.063372000      2.693700000
1        2.879302000     -0.008810000      2.544800000
6        4.841570000     -3.590627000      7.394100000
1        4.190750000     -3.275271000      8.192200000
1        5.835015000     -3.213648000      7.569800000
1        4.867865000     -4.666714000      7.356700000
5        3.720179000     -3.825054000      5.212100000
8       -3.078861000     -4.348084000     -6.139500000
8       -5.157588000     -3.583566000     -5.361800000
1       -5.600895000     -3.164485000     -4.624570000
6       -1.776526000      0.000000000     -0.017100000
1       -2.403411000      0.628786000     -0.652800000
1       -2.432986000     -0.618773000      0.598200000
6       -0.897733000     -0.903487000     -0.898200000
6        0.000000000      0.000000000     -1.767800000
1        0.626888000     -0.622429000     -2.409700000
6       -1.718624000     -1.764610000     -1.861200000
6       -3.076608000     -1.598729000     -2.051500000
1       -3.627348000     -0.941958000     -1.389500000
6       -3.756666000     -2.258822000     -3.078700000
1       -4.821629000     -2.101033000     -3.196400000
6       -3.097216000     -3.113923000     -3.953300000
6       -1.742542000     -3.340634000     -3.703800000
1       -1.206945000     -4.052392000     -4.319800000
6       -1.063372000     -2.682773000     -2.693700000
1       -0.008810000     -2.879302000     -2.544800000
6       -3.590627000     -4.841570000     -7.394100000
1       -3.275271000     -4.190750000     -8.192200000
1       -3.213648000     -5.835015000     -7.569800000
1       -4.666714000     -4.867865000     -7.356700000
5       -3.825054000     -3.720179000     -5.212100000
8        3.078861000      4.348084000     -6.139500000
8        5.157588000      3.583566000     -5.361800000
1        5.600895000      3.164485000     -4.624570000
6        1.776526000      0.000000000     -0.017100000
1        2.403411000     -0.628786000     -0.652800000
1        2.432986000      0.618773000      0.598200000
6        0.897733000      0.903487000     -0.898200000
1       -0.626888000      0.622429000     -2.409700000
6        1.718624000      1.764610000     -1.861200000
6        3.076608000      1.598729000     -2.051500000
1        3.627348000      0.941958000     -1.389500000
6        3.756666000      2.258822000     -3.078700000
1        4.821629000      2.101033000     -3.196400000
6        3.097216000      3.113923000     -3.953300000
6        1.742542000      3.340634000     -3.703800000
1        1.206945000      4.052392000     -4.319800000
6        1.063372000      2.682773000     -2.693700000
1        0.008810000      2.879302000     -2.544800000
6        3.590627000      4.841570000     -7.394100000
1        3.275271000      4.190750000     -8.192200000
1        3.213648000      5.835015000     -7.569800000
1        4.666714000      4.867865000     -7.356700000
5        3.825054000      3.720179000     -5.212100000

82
1-Diox-W single molecule
8        5.048314000     -2.141143000     -6.127231000
1        4.635804000     -1.293139000     -6.296417000
6       -0.135427000     -0.521902000      1.689738000
1       -0.769784000     -0.115733000      2.480447000
1        0.484083000     -1.307651000      2.127013000
6        0.762174000     -0.581095000     -1.148569000
6       -1.875664000      0.000166000     -0.000038000
1       -2.516320000      0.408041000      0.784645000
8        5.434015000     -3.883682000     -4.772531000
1        5.174419000     -4.383171000     -3.997434000
6       -1.017492000     -1.124440000      0.584204000
6        1.594336000     -0.000223000     -0.000027000
1        2.239326000      0.786053000     -0.397900000
6        1.709711000     -1.178769000     -2.178814000
6       -0.125051000     -1.679591000     -0.533770000
1       -0.753297000     -2.114384000     -1.313956000
1        0.508359000     -2.472617000     -0.130959000
6       -1.875920000     -2.251735000      1.139291000
6        2.559994000     -2.206517000     -1.805225000
1        2.497045000     -2.617696000     -0.805225000
6        1.809469000     -0.697430000     -3.496459000
1        1.139957000      0.081565000     -3.839838000
6        3.481240000     -2.711614000     -2.691016000
1        4.115447000     -3.527384000     -2.366604000
6       -1.364147000     -3.364260000      1.729765000
1       -0.295152000     -3.403417000      1.899082000
6        2.759613000     -1.218317000     -4.356776000
1        2.819560000     -0.821401000     -5.362621000
6        3.641499000     -2.222210000     -3.989383000
6       -3.999450000     -3.401522000      1.346960000
1       -5.066451000     -3.416531000      1.161944000
5       -4.524712000     -5.718618000      2.132108000
5        4.701845000     -2.726545000     -4.968082000
6       -2.117669000     -4.443955000      2.123331000
1       -1.638566000     -5.295800000      2.589913000
8       -5.624522000     -5.820996000      1.427197000
1       -6.191758000     -6.573562000      1.602770000
6       -3.464169000     -4.446575000      1.931839000
6       -3.290623000     -2.286230000      0.957355000
1       -3.804527000     -1.441470000      0.515531000
8       -4.110120000     -6.653786000      2.988197000
1       -4.653018000     -7.439079000      3.088287000
8        5.048758000      2.140052000      6.127250000
1        4.636065000      1.292135000      6.296430000
6       -0.135300000      0.521975000     -1.689750000
1       -0.769743000      0.115895000     -2.480332000
1        0.484389000      1.307585000     -2.127021000
6        0.762298000      0.580967000      1.148562000
1       -2.516407000     -0.407525000     -0.784633000
8        5.434858000      3.882504000      4.772553000
1        5.175375000      4.382059000      3.997461000
6       -1.017236000      1.124711000     -0.584221000
1        2.239147000     -0.786513000      0.397903000
6        1.709962000      1.178335000      2.178852000
6       -0.124677000      1.679569000      0.533797000
1       -0.752830000      2.114595000      1.313940000
1        0.508913000      2.472453000      0.130990000
6       -1.875407000      2.252106000     -1.139275000
6        2.560478000      2.205985000      1.805230000
1        2.497628000      2.617178000      0.805229000
6        1.809604000      0.697066000      3.496459000
1        1.140015000     -0.081779000      3.839834000
6        3.481832000      2.710875000      2.691026000
1        4.116225000      3.526411000      2.366657000
6       -1.363381000      3.364609000     -1.729784000
1       -0.294376000      3.403434000     -1.899056000
6        2.759860000      1.217647000      4.356821000
1        2.819712000      0.820718000      5.362666000
6        3.641974000      2.221435000      3.989394000
6       -3.998678000      3.402370000     -1.346956000
1       -5.065677000      3.417619000     -1.161947000
5       -4.523415000      5.719584000     -2.132107000
5        4.702427000      2.725532000      4.968100000
6       -2.116658000      4.444473000     -2.123355000
1       -1.637361000      5.296210000     -2.589934000
8       -5.623206000      5.822209000     -1.427203000
1       -6.190272000      6.574903000     -1.602779000
6       -3.463159000      4.447303000     -1.931832000
6       -3.290104000      2.286881000     -0.957439000
1       -3.804200000      1.442274000     -0.515526000
8       -4.108608000      6.654751000     -2.988232000
1       -4.651372000      7.440144000     -3.088264000

82
1-DMF single molecule
6       -0.857735000     -0.118483000      1.268925000
6        0.035455000      1.131685000      1.365988000
1       -0.592452000      2.019664000      1.465052000
1        0.662562000      1.061928000      2.257248000
6        0.931545000      1.271660000      0.117127000
6        1.806156000     -0.000014000      0.000020000
1        2.447649000      0.079589000     -0.880114000
6        0.042675000     -1.357978000      1.132320000
1       -0.581117000     -2.252254000      1.072258000
1        0.673482000     -1.445740000      2.019302000
6       -1.720244000     -0.000045000      0.000044000
1       -2.362737000     -0.879299000     -0.081057000
6       -1.786825000     -0.267248000      2.470124000
6       -1.724525000      0.578876000      3.577718000
1       -0.958131000      1.342672000      3.624852000
6       -2.623417000      0.456615000      4.609609000
1       -2.546717000      1.126945000      5.456807000
6       -3.641308000     -0.513907000      4.599602000
6       -3.688609000     -1.363068000      3.494915000
1       -4.457502000     -2.124160000      3.445661000
6       -2.777516000     -1.257957000      2.461766000
1       -2.829716000     -1.951476000      1.631572000
6        1.859136000      2.473442000      0.258152000
6        2.798942000      2.528641000      1.291710000
1        2.836554000      1.722088000      2.013482000
6        3.681434000      3.587481000      1.413903000
1        4.403339000      3.594161000      2.221225000
6        3.648518000      4.663384000      0.490360000
6        1.830520000      3.529693000     -0.653853000
1        1.117015000      3.520067000     -1.468527000
6        2.710812000      4.591060000     -0.521398000
1        2.662600000      5.398505000     -1.241495000
8       -5.712192000     -1.433236000      5.812623000
8       -4.490901000      0.290415000      6.792906000
8        5.533112000      6.122663000      1.485403000
8        4.349693000      6.883682000     -0.392331000
5       -4.657800000     -0.579024000      5.763717000
5        4.572508000      5.913525000      0.561464000
1       -5.792726000     -2.017003000      5.057070000
1       -5.168556000      0.193864000      7.467866000
1        5.638863000      5.412678000      2.120736000
1        4.943964000      7.632540000     -0.290756000
6       -0.857754000      0.118478000     -1.268922000
6        0.035456000     -1.131676000     -1.365997000
1       -0.592437000     -2.019665000     -1.465052000
1        0.662550000     -1.061907000     -2.257266000
6        0.931566000     -1.271635000     -0.117148000
1        2.447762000     -0.079536000      0.880072000
6        0.042636000      1.357988000     -1.132329000
1       -0.581171000      2.252253000     -1.072259000
1        0.673429000      1.445761000     -2.019320000
1       -2.362751000      0.879266000      0.081080000
6       -1.786863000      0.267226000     -2.470109000
6       -1.724564000     -0.578897000     -3.577703000
1       -0.958157000     -1.342679000     -3.624848000
6       -2.623472000     -0.456652000     -4.609582000
1       -2.546772000     -1.126980000     -5.456781000
6       -3.641380000      0.513852000     -4.599561000
6       -3.688680000      1.363013000     -3.494873000
1       -4.457586000      2.124091000     -3.445609000
6       -2.777572000      1.257918000     -2.461737000
1       -2.829773000      1.951436000     -1.631542000
6        1.859176000     -2.473400000     -0.258186000
6        2.798969000     -2.528582000     -1.291757000
1        2.836557000     -1.722101000     -2.013598000
6        3.681478000     -3.587407000     -1.413962000
1        4.403372000     -3.594074000     -2.221294000
6        3.648593000     -4.663380000     -0.490346000
6        1.830591000     -3.529652000      0.653820000
1        1.117097000     -3.520038000      1.468503000
6        2.710900000     -4.591003000      0.521352000
1        2.662712000     -5.398448000      1.241450000
8       -5.712296000      1.433145000     -5.812554000
8       -4.490988000     -0.290485000     -6.792853000
8        5.533199000     -6.122556000     -1.485487000
8        4.349819000     -6.883666000      0.392336000
5       -4.657889000      0.578951000     -5.763662000
5        4.572604000     -5.913435000     -0.561535000
1       -5.792831000      2.016910000     -5.056999000
1       -5.168654000     -0.193946000     -7.467805000
1        5.638923000     -5.412570000     -2.120824000
1        4.944118000     -7.632495000      0.290720000

82
1-DMSO single molecule
6       -1.754900000     -0.000039000     -0.000057000
1       -2.398700000      0.865182000     -0.171486000
6       -0.035199000     -1.479369000     -0.963994000
1        0.560202000     -1.707423000     -1.850540000
1       -0.678899000     -2.336837000     -0.757040000
6       -0.902099000     -0.245067000     -1.238520000
6       -1.846498000     -0.482646000     -2.412558000
6       -1.909997000     -1.643452000     -3.156748000
1       -1.207697000     -2.438027000     -2.936792000
6       -2.833197000     -1.831999000     -4.176413000
1       -2.858896000     -2.784219000     -4.691709000
6       -3.756497000     -0.810767000     -4.565836000
6       -3.643697000      0.330112000     -3.817599000
1       -4.320797000      1.142840000     -4.049844000
6       -2.741598000      0.541656000     -2.797570000
1       -2.720699000      1.495942000     -2.285867000
5       -4.729096000     -1.086496000     -5.708413000
8       -4.612795000     -2.193107000     -6.477226000
1       -5.288178000     -2.228055000     -7.160710000
8       -5.736896000     -0.174614000     -6.042664000
1       -5.787030000      0.576275000     -5.449389000
1       -2.398700000     -0.865197000      0.171586000
6       -0.035201000      1.479373000      0.963998000
1        0.560198000      1.707427000      1.850546000
1       -0.678901000      2.336841000      0.757043000
6       -0.902101000      0.245070000      1.238523000
6       -1.846502000      0.482649000      2.412560000
6       -1.910003000      1.643455000      3.156749000
1       -1.207703000      2.438030000      2.936795000
6       -2.833204000      1.832002000      4.176413000
1       -2.858905000      2.784221000      4.691709000
6       -3.756504000      0.810769000      4.565835000
6       -3.643703000     -0.330110000      3.817598000
1       -4.320803000     -1.142838000      4.049842000
6       -2.741602000     -0.541653000      2.797570000
1       -2.720702000     -1.495940000      2.285867000
5       -4.729105000      1.086498000      5.708410000
8       -4.612806000      2.193109000      6.477223000
1       -5.288190000      2.228057000      7.160706000
8       -5.736905000      0.174615000      6.042659000
1       -5.787039000     -0.576274000      5.449385000
6        1.754900000     -0.000038000     -0.000054000
1        2.398800000     -0.171583000     -0.865195000
6        0.035199000     -0.963994000      1.479373000
1       -0.560201000     -1.850541000      1.707427000
1        0.678898000     -0.757040000      2.336842000
6        0.902100000     -1.238519000      0.245072000
6        1.846500000     -2.412557000      0.482651000
6        1.909999000     -3.156746000      1.643457000
1        1.207698000     -2.936791000      2.438031000
6        2.833199000     -4.176411000      1.832005000
1        2.858899000     -4.691706000      2.784225000
6        3.756500000     -4.565833000      0.810773000
6        3.643701000     -3.817596000     -0.330106000
1        4.320801000     -4.049841000     -1.142834000
6        2.741601000     -2.797568000     -0.541650000
1        2.720701000     -2.285865000     -1.495936000
5        4.729100000     -5.708408000      1.086503000
8        4.612799000     -6.477222000      2.193114000
1        5.288183000     -7.160705000      2.228062000
8        5.736901000     -6.042658000      0.174622000
1        5.787035000     -5.449384000     -0.576268000
1        2.398699000      0.171507000      0.865087000
6        0.035201000      0.963998000     -1.479369000
1       -0.560199000      1.850545000     -1.707424000
1        0.678901000      0.757044000     -2.336836000
6        0.902100000      1.238523000     -0.245066000
6        1.846500000      2.412561000     -0.482644000
6        1.910000000      3.156751000     -1.643450000
1        1.207701000      2.936796000     -2.438025000
6        2.833200000      4.176416000     -1.831996000
1        2.858901000      4.691711000     -2.784216000
6        3.756499000      4.565838000     -0.810763000
6        3.643699000      3.817601000      0.330116000
1        4.320798000      4.049846000      1.142845000
6        2.741599000      2.797573000      0.541659000
1        2.720698000      2.285869000      1.495945000
5        4.729099000      5.708414000     -1.086491000
8        4.612800000      6.477227000     -2.193102000
1        5.288184000      7.160711000     -2.228050000
8        5.736899000      6.042665000     -0.174608000
1        5.787032000      5.449390000      0.576282000

92
1-DMSO interaction anti-OH
6        2.665195000     -2.414347000      2.702800000
1        3.444147000     -1.673208000      2.561519000
6        0.505144000     -3.305403000      2.192954000
1       -0.433029000     -3.280313000      1.653919000
8        1.097487000     -6.506119000      5.004140000
6        1.472186000     -2.321860000      1.974047000
6        1.278468000     -1.174091000      0.986151000
6        1.379284000      0.171523000      1.734584000
1        2.343061000      0.230412000      2.249582000
1        0.596515000      0.208112000      2.500781000
6        0.720971000     -4.335626000      3.103698000
1       -0.047471000     -5.085876000      3.255216000
6        1.908093000     -4.429711000      3.832783000
6        2.875059000     -3.442739000      3.609095000
1        3.820376000     -3.460566000      4.146264000
8        3.242399000     -5.789527000      5.591757000
1        3.925720000     -5.134570000      5.441205000
6        2.379750000     -1.231022000     -0.091537000
1        2.310301000     -2.188395000     -0.617498000
5        2.108204000     -5.604634000      4.846167000
1        1.320376000     -7.187901000      5.644346000
6        3.362365000     -1.309455000     -2.978003000
1        2.627037000     -2.096013000     -2.849600000
6        4.297463000      0.803699000     -2.362440000
1        4.313126000      1.697895000     -1.752856000
8        7.321270000      0.415334000     -5.396377000
6        3.323244000     -0.175412000     -2.156199000
6        2.243609000     -0.058835000     -1.083279000
6        0.849401000     -0.117758000     -1.742126000
1        0.756772000     -1.042849000     -2.318988000
1        0.756996000      0.716312000     -2.446995000
6        5.268002000      0.656087000     -3.349350000
1        6.012863000      1.432117000     -3.488356000
6        5.308709000     -0.472225000     -4.170847000
6        4.331063000     -1.451428000     -3.960024000
1        4.309673000     -2.353566000     -4.566778000
8        6.542475000     -1.667772000     -6.113186000
1        5.886487000     -2.354176000     -5.982482000
1        3.371649000     -1.190715000      0.369648000
5        6.417860000     -0.597714000     -5.267143000
1        7.959047000      0.242051000     -6.094697000
6       -2.797573000     -0.094280000     -0.509684000
1       -2.687032000     -0.012288000      0.566250000
6       -1.861446000     -0.232075000     -2.706892000
1       -1.017234000     -0.261210000     -3.383963000
8       -5.793168000     -0.428979000     -4.429626000
6       -1.661506000     -0.131331000     -1.328328000
6       -0.273813000     -0.055738000     -0.695206000
6       -0.086836000     -1.233345000      0.283544000
1       -0.883620000     -1.211718000      1.032749000
1       -0.186970000     -2.172521000     -0.272427000
6       -3.145574000     -0.294527000     -3.241068000
1       -3.274455000     -0.371901000     -4.315418000
6       -4.278700000     -0.258766000     -2.425839000
6       -4.077170000     -0.156856000     -1.042998000
1       -4.923932000     -0.123894000     -0.362764000
8       -6.867102000     -0.295286000     -2.349527000
1       -6.766054000     -0.224693000     -1.377580000
6       -0.135396000      1.267746000      0.082708000
1       -0.274499000      2.101313000     -0.612777000
5       -5.706202000     -0.328711000     -3.066246000
1       -6.706821000     -0.463199000     -4.724684000
6        1.253763000      3.892959000      0.760922000
1        1.087921000      3.854958000     -0.310006000
6        1.563820000      2.811879000      2.871456000
1        1.646037000      1.923374000      3.484102000
8        1.921790000      6.622172000      4.835241000
6        1.356911000      2.703840000      1.494542000
6        1.239077000      1.363034000      0.774400000
6        2.347581000      1.255120000     -0.293472000
1        2.272642000      2.100861000     -0.983755000
1        3.322436000      1.323781000      0.202872000
6        1.667125000      4.055922000      3.487536000
1        1.828531000      4.111325000      4.558624000
6        1.567070000      5.242677000      2.758734000
6        1.357164000      5.129598000      1.379469000
1        1.270354000      6.016968000      0.756956000
8        1.574090000      7.833167000      2.867224000
1        1.402426000      7.778265000      1.925905000
1       -0.920298000      1.350242000      0.840779000
5        1.688516000      6.619389000      3.491837000
1        1.975271000      7.514314000      5.189686000
16      -8.690260000     -0.125709000      0.516247000
8       -7.177471000     -0.127360000      0.335709000
6       -9.292604000     -1.546273000     -0.428503000
1       -8.928152000     -2.437260000      0.080124000
1      -10.382824000     -1.536610000     -0.432848000
1       -8.881602000     -1.489065000     -1.437127000
6       -9.308222000      1.161838000     -0.594976000
1       -8.953999000      2.112221000     -0.198950000
1       -8.895558000      0.985979000     -1.589325000
1      -10.398185000      1.139729000     -0.598436000

92
1-DMSO interaction syn-OH
6        3.692563000     -1.634880000      2.689717000
1        4.381439000     -1.118668000      2.030279000
6        1.474872000     -2.272069000      3.318197000
1        0.403151000     -2.267915000      3.167108000
8        2.993509000     -4.436677000      6.708333000
6        2.315118000     -1.585407000      2.439131000
6        1.795561000     -0.801387000      1.236609000
6        2.217622000      0.677238000      1.363763000
1        3.306341000      0.738964000      1.454403000
1        1.789535000      1.087898000      2.285333000
6        1.990158000     -2.975770000      4.403005000
1        1.315004000     -3.499441000      5.070976000
6        3.362340000     -3.026477000      4.655864000
6        4.200779000     -2.338061000      3.771475000
1        5.278536000     -2.337932000      3.915485000
8        5.224726000     -3.970624000      6.193597000
1        5.820840000     -3.538687000      5.579859000
6        2.397789000     -1.384668000     -0.056998000
1        2.102210000     -2.435059000     -0.142084000
5        3.897401000     -3.831440000      5.886527000
1        3.420910000     -4.908549000      7.428734000
6        2.203478000     -2.553470000     -2.864321000
1        1.556109000     -3.126244000     -2.209570000
6        3.353192000     -0.534129000     -3.429941000
1        3.623853000      0.495353000     -3.234096000
8        4.969967000     -2.372873000     -6.963277000
6        2.511181000     -1.222477000     -2.553939000
6        1.930003000     -0.589437000     -1.292103000
6        0.388760000     -0.626079000     -1.358342000
1        0.053463000     -1.659114000     -1.491110000
1        0.060492000     -0.061305000     -2.238254000
6        3.864007000     -1.150075000     -4.568893000
1        4.515973000     -0.592516000     -5.232453000
6        3.557730000     -2.475800000     -4.882066000
6        2.714576000     -3.162164000     -4.000642000
1        2.440296000     -4.197391000     -4.188599000
8        3.909907000     -4.417000000     -6.565207000
1        3.329826000     -4.906053000     -5.979586000
1        3.491334000     -1.362764000     -0.015888000
5        4.154676000     -3.127864000     -6.173422000
1        5.283173000     -2.861854000     -7.729501000
6       -2.505984000      0.399122000      0.961462000
1       -1.990485000      0.802313000      1.826325000
6       -2.488132000     -0.589980000     -1.214912000
1       -1.968478000     -0.976370000     -2.082308000
8       -6.782618000     -0.667912000     -1.284568000
6       -1.771110000     -0.087595000     -0.126794000
6       -0.245396000     -0.043889000     -0.085525000
6        0.264060000     -0.856653000      1.122853000
1       -0.182853000     -0.462852000      2.040670000
1       -0.071203000     -1.894559000      1.015845000
6       -3.880130000     -0.605098000     -1.213675000
1       -4.415470000     -0.999294000     -2.070566000
6       -4.617159000     -0.121778000     -0.130707000
6       -3.893274000      0.380326000      0.956612000
1       -4.404084000      0.773331000      1.833124000
8       -6.967940000      0.307003000      0.855819000
1       -6.440912000      0.647696000      1.581267000
6        0.222059000      1.417519000      0.061774000
1       -0.145410000      1.993586000     -0.793202000
5       -6.187793000     -0.164208000     -0.192762000
1       -7.764434000     -0.669483000     -1.280015000
6        1.849311000      3.853364000     -0.778332000
1        1.289440000      3.500579000     -1.637363000
6        2.902102000      3.473888000      1.335093000
1        3.183525000      2.829418000      2.157807000
8        4.090675000      7.599915000      1.551474000
6        2.184686000      2.964017000      0.250793000
6        1.758853000      1.501428000      0.150720000
6        2.369806000      0.872686000     -1.118880000
1        2.062700000      1.450669000     -1.995717000
1        3.462019000      0.935254000     -1.052733000
6        3.270677000      4.815203000      1.386428000
1        3.828520000      5.184930000      2.239872000
6        2.939398000      5.703670000      0.361646000
6        2.218892000      5.188716000     -0.722227000
1        1.931115000      5.829825000     -1.551956000
8        3.079818000      8.151796000     -0.481903000
1        2.569547000      7.826122000     -1.224969000
1       -0.209615000      1.869396000      0.960330000
5        3.374357000      7.203608000      0.461335000
1        4.307303000      8.536064000      1.519905000
16     -10.525732000     -0.269947000     -0.265766000
8       -9.506423000     -0.691062000     -1.309053000
6      -10.083551000      1.420255000      0.201866000
1      -10.266352000      2.044003000     -0.671627000
1      -10.717268000      1.740491000      1.029605000
1       -9.026799000      1.431355000      0.470161000
6      -10.016222000     -1.071049000      1.273614000
1      -10.148250000     -2.141756000      1.126495000
1       -8.967009000     -0.831640000      1.449035000
1      -10.654186000     -0.723896000      2.087164000

85
1-Water interaction syn-OH
8        7.712092000     -1.610957000     -1.366835000
1        7.121294000     -2.083611000     -1.955868000
6       -1.139952000      1.305778000      0.917825000
1       -2.215675000      1.495049000      1.007090000
1       -0.624535000      2.056368000      1.525086000
6        1.161058000     -0.180983000     -0.191041000
6       -1.471694000      0.408271000     -1.386852000
1       -2.552106000      0.571901000     -1.308257000
8        7.805071000      0.022880000      0.324202000
1        8.761261000     -0.095377000      0.197611000
6       -0.733434000      1.471966000     -0.561590000
6        0.717533000     -0.318227000      1.281858000
1        0.999527000     -1.312833000      1.641839000
6        2.672251000     -0.369068000     -0.291212000
6        0.782501000      1.225342000     -0.696261000
1        1.080740000      1.333026000     -1.745188000
1        1.332398000      1.980954000     -0.129642000
6       -1.063372000      2.891484000     -1.019298000
6        3.527098000      0.478503000      0.426778000
1        3.110366000      1.260138000      1.052556000
6        3.260172000     -1.358480000     -1.080824000
1        2.646491000     -2.041856000     -1.653099000
6        4.904642000      0.343394000      0.356403000
1        5.544019000      1.010770000      0.923722000
6       -0.472800000      3.982727000     -0.367123000
1        0.216039000      3.813477000      0.453365000
6        4.645238000     -1.487503000     -1.150748000
1        5.043864000     -2.282563000     -1.777002000
6        5.499095000     -0.643594000     -0.440543000
6       -2.216417000      4.474072000     -2.454406000
1       -2.901680000      4.657979000     -3.275049000
5       -1.941667000      7.023673000     -2.232758000
5        7.060845000     -0.748824000     -0.496516000
6       -0.748774000      5.286620000     -0.749131000
1       -0.277161000      6.112253000     -0.227033000
8       -2.810508000      7.222518000     -3.273166000
1       -2.982674000      8.135219000     -3.512126000
6       -1.629118000      5.558878000     -1.802840000
6       -1.940285000      3.164116000     -2.071508000
1       -2.421274000      2.356683000     -2.608370000
8       -1.332673000      8.042207000     -1.548254000
1       -1.543176000      8.932237000     -1.836896000
8       -3.344156000     -0.304690000      7.720577000
1       -3.868088000      0.198411000      7.095027000
6        0.387274000     -1.216368000     -1.021034000
1        0.669617000     -1.141916000     -2.077214000
1        0.648039000     -2.224311000     -0.683607000
6       -0.802708000     -0.098547000      1.441393000
1       -1.193366000      0.510765000     -2.441541000
8       -1.576776000     -1.776694000      7.947310000
1       -0.785539000     -2.120594000      7.529484000
6       -1.137687000     -1.011367000     -0.906098000
1        1.245260000      0.407643000      1.908425000
6       -1.194156000     -0.281407000      2.904877000
6       -1.549910000     -1.131305000      0.574844000
1       -2.631088000     -0.979401000      0.669020000
1       -1.336996000     -2.140644000      0.936349000
6       -1.857622000     -2.082700000     -1.722960000
6       -0.933694000     -1.499854000      3.545356000
1       -0.460871000     -2.307209000      2.997135000
6       -1.813345000      0.719257000      3.655656000
1       -2.032352000      1.681515000      3.211284000
6       -1.270722000     -1.702202000      4.875124000
1       -1.059855000     -2.670184000      5.322010000
6       -1.654852000     -3.436219000     -1.419908000
1       -0.990110000     -3.714142000     -0.609153000
6       -2.161028000      0.506028000      4.987292000
1       -2.628479000      1.321152000      5.533556000
6       -1.897246000     -0.703820000      5.632283000
6       -3.363544000     -2.786225000     -3.492493000
1       -4.033412000     -2.522140000     -4.303903000
5       -3.878268000     -5.257357000     -3.994342000
5       -2.283376000     -0.934699000      7.141075000
6       -2.290388000     -4.438796000     -2.136363000
1       -2.115670000     -5.478188000     -1.879711000
8       -4.720353000     -4.890207000     -5.010577000
1       -5.149231000     -5.605155000     -5.484562000
6       -3.159884000     -4.132756000     -3.189831000
6       -2.725322000     -1.778525000     -2.774186000
1       -2.916352000     -0.748883000     -3.047654000
8       -3.632706000     -6.559542000     -3.646150000
1       -4.093131000     -7.228385000     -4.156494000
8       10.272089000     -0.853850000     -0.643311000
1       10.972328000     -1.409182000     -0.296041000
1        9.683826000     -1.427196000     -1.153472000

85
1-Water interaction anti-OH
8       -7.626912000     -1.773268000      1.981387000
1       -7.584692000     -1.300875000      1.137853000
6        1.769866000     -0.821268000      0.319096000
1        2.776083000     -0.568864000     -0.034482000
1        1.858070000     -1.711883000      0.948747000
6       -1.152441000     -0.378250000      0.415688000
6        0.772467000      0.119030000     -1.767457000
1        1.765306000      0.400784000     -2.135292000
8       -6.414710000     -2.959182000      3.595719000
1       -7.303858000     -3.230418000      3.840652000
6        0.884648000     -1.143799000     -0.902117000
6       -0.225205000     -0.066480000      1.612537000
1       -0.676577000      0.735992000      2.204809000
6       -2.523995000     -0.799078000      0.934871000
6       -0.529621000     -1.519314000     -0.410322000
1       -1.167853000     -1.743351000     -1.272555000
1       -0.478575000     -2.429107000      0.192473000
6        1.483174000     -2.320875000     -1.669625000
6       -2.640350000     -1.928741000      1.756640000
1       -1.756439000     -2.501335000      2.016004000
6       -3.691565000     -0.092562000      0.642615000
1       -3.654756000      0.796909000      0.025909000
6       -3.868646000     -2.333361000      2.257526000
1       -3.926531000     -3.203657000      2.902578000
6        1.657654000     -3.552531000     -1.023351000
1        1.370766000     -3.661827000      0.016930000
6       -4.926189000     -0.508052000      1.138626000
1       -5.805189000      0.083840000      0.900291000
6       -5.044480000     -1.638158000      1.949721000
6        2.408593000     -3.332571000     -3.673627000
1        2.702608000     -3.236360000     -4.713430000
5        3.170912000     -5.789028000     -3.779015000
5       -6.425096000     -2.126903000      2.513495000
6        2.192555000     -4.646346000     -1.686711000
1        2.316257000     -5.587152000     -1.161037000
8        3.526457000     -5.637621000     -5.093426000
1        3.874949000     -6.417370000     -5.529599000
6        2.578918000     -4.558231000     -3.029202000
6        1.872254000     -2.233376000     -3.008382000
1        1.765750000     -1.303833000     -3.552472000
8        3.309986000     -6.962914000     -3.086702000
1        3.670996000     -7.703763000     -3.577065000
8        5.794484000      1.571167000      5.961233000
1        6.163123000      1.344637000      5.105827000
6       -1.223198000      0.875613000     -0.468313000
1       -1.874482000      0.693926000     -1.330921000
1       -1.660124000      1.701030000      0.101672000
6        1.190617000      0.337475000      1.145582000
1        0.141172000     -0.095211000     -2.636747000
8        3.862115000      2.168771000      7.080190000
1        2.904058000      2.153775000      7.051516000
6        0.173172000      1.291064000     -0.978466000
1       -0.147029000     -0.939454000      2.268363000
6        2.050273000      0.668512000      2.362405000
6        1.082430000      1.575196000      0.234148000
1        2.080136000      1.864955000     -0.114576000
1        0.685033000      2.420423000      0.801473000
6        0.045481000      2.554663000     -1.827898000
6        1.653110000      1.692176000      3.232224000
1        0.744504000      2.248510000      3.030416000
6        3.233745000     -0.008220000      2.664624000
1        3.586198000     -0.807358000      2.025653000
6        2.399350000      2.014482000      4.355815000
1        2.055994000      2.825728000      4.992405000
6       -0.499370000      3.716639000     -1.264010000
1       -0.827717000      3.712202000     -0.230354000
6        3.986402000      0.329251000      3.786852000
1        4.891946000     -0.237350000      3.988456000
6        3.589148000      1.341818000      4.661841000
6        0.316415000      3.784393000     -3.904083000
1        0.638620000      3.802410000     -4.939851000
5       -0.361451000      6.254245000     -4.166286000
5        4.437613000      1.702625000      5.936718000
6       -0.631441000      4.882999000     -2.002204000
1       -1.054221000      5.768141000     -1.539164000
8        0.050627000      6.244906000     -5.473144000
1       -0.041287000      7.071449000     -5.950926000
6       -0.224483000      4.940420000     -3.340268000
6        0.449584000      2.612832000     -3.163884000
1        0.876515000      1.742909000     -3.645963000
8       -0.888137000      7.356596000     -3.545908000
1       -0.955784000      8.150624000     -4.079476000
8       -7.660045000     -0.583978000     -0.600904000
1       -8.440088000     -0.763068000     -1.131778000
1       -6.906928000     -0.808622000     -1.153794000

102
1'-Urea interaction anti-OH
6       -2.906784000     -1.792394000      1.137353000
1       -2.763747000     -1.140544000      1.989387000
6       -2.216892000     -2.698189000     -0.966956000
1       -1.510757000     -2.760213000     -1.788375000
6       -4.048305000     -2.589332000      1.096792000
1       -4.763475000     -2.516030000      1.910345000
6       -3.342639000     -3.512441000     -0.989310000
1       -3.491359000     -4.198133000     -1.817444000
8       -6.834915000     -3.711645000      0.302854000
6       -6.833474000     -6.243248000     -0.702834000
1       -6.596950000     -7.204379000     -1.156769000
1       -7.534328000     -5.696946000     -1.337379000
1       -7.302252000     -6.404167000      0.270081000
8       -5.613940000     -5.527696000     -0.562442000
1       -6.777412000     -2.752631000      0.459344000
6       -1.977574000     -1.813644000      0.094123000
6       -0.739620000     -0.919341000      0.071835000
6       -0.794434000      0.000181000     -1.165712000
1       -0.879968000     -0.611813000     -2.068818000
1       -1.695311000      0.624735000     -1.103579000
6        0.531281000     -1.787543000     -0.009659000
1        0.499280000     -2.434673000     -0.891645000
6       -4.300250000     -3.455096000      0.030321000
5       -5.649248000     -4.263124000     -0.062186000
6        3.950747000     -1.793910000     -1.166017000
1        3.807551000     -1.135661000     -2.013069000
6        3.282691000     -2.683522000      0.950593000
1        2.593342000     -2.726356000      1.786814000
6        5.066331000     -2.628111000     -1.151351000
1        5.745816000     -2.573536000     -1.998643000
6        4.394991000     -3.510283000      0.960425000
1        4.562994000     -4.180531000      1.796155000
8        7.485142000     -4.553125000     -1.056126000
6        7.852693000     -6.102431000      1.129396000
1        7.801978000     -6.610657000      2.090746000
1        8.789710000     -5.546734000      1.057084000
1        7.820793000     -6.838356000      0.323498000
8        6.738143000     -5.224586000      1.054899000
1        7.300597000     -3.994930000     -1.812987000
6        3.035313000     -1.804375000     -0.112874000
6        1.797813000     -0.910865000     -0.081039000
6        1.850220000     -0.003409000      1.165544000
1        1.934222000     -0.623060000      2.063246000
1        2.752072000      0.617014000      1.110934000
1        0.567088000     -2.443513000      0.865460000
6        5.316722000     -3.503177000     -0.094591000
5        6.562316000     -4.453750000     -0.048741000
6       -0.627876000      1.779558000     -3.421426000
1       -1.465382000      1.106124000     -3.293405000
6        1.469796000      2.693693000     -2.729115000
1        2.301087000      2.740550000     -2.034116000
6       -0.616950000      2.622299000     -4.530660000
1       -1.457191000      2.560220000     -5.218161000
6        1.475718000      3.530030000     -3.834523000
1        2.302954000      4.213549000     -3.990654000
8       -0.518688000      4.551496000     -6.946545000
6        1.624624000      6.173263000     -7.252791000
1        2.558061000      6.726351000     -7.164357000
1        1.614102000      5.619907000     -8.193914000
1        0.783733000      6.869574000     -7.248236000
8        1.551335000      5.285938000     -6.145462000
1       -1.257260000      3.961745000     -6.787845000
6        0.416655000      1.798331000     -2.496177000
6        0.449629000      0.896402000     -1.265273000
6        1.694278000     -0.014029000     -1.324657000
1        2.592213000      0.606487000     -1.404144000
1        1.639476000     -0.627096000     -2.231527000
6        0.521818000      1.762106000      0.008554000
1        1.398170000      2.416625000     -0.021388000
6        0.428211000      3.515444000     -4.764653000
5        0.470341000      4.477703000     -6.001892000
6        1.686326000      1.776045000      3.419169000
1        2.541000000      1.129782000      3.267752000
6       -0.445245000      2.640892000      2.767872000
1       -1.286458000      2.673742000      2.083870000
6        1.668982000      2.607029000      4.537036000
1        2.523878000      2.565037000      5.207753000
6       -0.457741000      3.464982000      3.882208000
1       -1.299798000      4.125454000      4.057550000
8        1.540887000      4.483291000      6.991991000
6       -0.621500000      6.070177000      7.329943000
1       -1.576535000      6.589382000      7.271272000
1       -0.568157000      5.503466000      8.261547000
1        0.192350000      6.797904000      7.317704000
8       -0.539805000      5.204290000      6.206412000
1        2.281837000      3.897989000      6.827536000
6        0.626568000      1.774763000      2.511367000
6        0.599895000      0.883120000      1.272441000
6       -0.639820000     -0.033582000      1.323428000
1       -1.543208000      0.578604000      1.409173000
1       -0.582956000     -0.655609000      2.223736000
1       -0.358885000      2.411333000      0.046758000
6        0.602584000      3.467469000      4.797590000
5        0.550930000      4.411031000      6.048376000
8       -6.645004000     -0.907848000      0.435131000
7       -5.078053000     -0.443471000     -1.164583000
1       -5.215437000     -1.389187000     -1.494738000
1       -4.102533000     -0.176117000     -1.175997000
6       -5.755500000     -0.189922000      0.004317000
7       -5.360330000      0.946859000      0.663575000
1       -5.972500000      1.231597000      1.412047000
1       -4.926380000      1.688110000      0.136824000

92
1-Acetone interaction syn-OH
6       -2.170526000     -1.312910000      0.054454000
1       -1.941654000     -2.378851000      0.151109000
6       -1.667977000     -0.537686000      1.288710000
8       -4.870949000     -2.084351000      6.939289000
1       -5.226187000     -2.547712000      7.703077000
6       -2.077427000     -2.467741000      2.873051000
1       -1.457935000     -3.083919000      2.230894000
6       -3.449382000     -2.292227000      4.872583000
6       -3.671379000     -0.953171000      4.545564000
1       -4.296629000     -0.351901000      5.196506000
6       -2.638076000     -3.035205000      4.007339000
1       -2.428179000     -4.083228000      4.206772000
6       -2.300921000     -1.123421000      2.548479000
6       -2.014779000      0.947243000      1.099097000
1       -1.682294000      1.512619000      1.974962000
1       -3.100252000      1.076510000      1.019966000
6       -3.110707000     -0.378471000      3.408439000
1       -3.316935000      0.663654000      3.201461000
8       -3.950169000     -4.198120000      6.558682000
1       -3.402042000     -4.729258000      5.979039000
5       -4.101649000     -2.896733000      6.160413000
1       -3.260097000     -1.223620000      0.000512000
6       -1.519160000     -0.779093000     -1.236759000
8       -2.887377000     -4.400208000     -6.676956000
1       -3.334104000     -4.845192000     -7.402667000
6       -3.448440000     -1.501215000     -2.706428000
1       -4.109997000     -0.934845000     -2.060353000
6       -3.186363000     -2.930431000     -4.655647000
6       -1.817165000     -2.968402000     -4.384963000
1       -1.170098000     -3.542938000     -5.038719000
6       -3.988492000     -2.179867000     -3.788379000
1       -5.062296000     -2.111829000     -3.945047000
6       -2.073868000     -1.539542000     -2.438820000
6        0.004462000     -0.927715000     -1.105199000
1        0.485064000     -0.570812000     -2.021190000
1        0.273910000     -1.983261000     -0.985394000
6       -1.269864000     -2.288865000     -3.300400000
1       -0.202101000     -2.353534000     -3.135722000
8       -5.084275000     -3.744489000     -6.224331000
1       -5.655735000     -3.247118000     -5.637297000
5       -3.757592000     -3.709949000     -5.886638000
6        0.174879000      1.349518000     -0.061726000
1        0.567818000      1.909017000      0.792952000
6       -1.352736000      1.526658000     -0.168469000
8       -3.277707000      7.747100000     -1.647180000
1       -3.434071000      8.695465000     -1.626779000
6       -1.306952000      3.887424000      0.741261000
1       -0.780662000      3.507523000      1.609897000
6       -2.263839000      5.792796000     -0.427099000
6       -2.639385000      4.917903000     -1.448286000
1       -3.162741000      5.314644000     -2.311357000
6       -1.590129000      5.242974000      0.669608000
1       -1.271303000      5.872057000      1.497165000
6       -1.685916000      3.011984000     -0.284716000
6       -1.847531000      0.721774000     -1.380317000
1       -2.929232000      0.849902000     -1.484297000
1       -1.384407000      1.097343000     -2.299923000
6       -2.357296000      3.556424000     -1.381524000
1       -2.669722000      2.923733000     -2.202170000
8       -2.256752000      8.252969000      0.393110000
1       -1.778156000      7.902578000      1.145919000
5       -2.600770000      7.316520000     -0.545033000
1        0.642603000      1.766918000     -0.958972000
6        0.549452000     -0.136866000      0.102309000
8        7.025441000     -1.088185000      1.409414000
1        7.986007000     -1.226176000      1.359831000
6        2.845421000      0.155653000     -0.921332000
1        2.366715000      0.593305000     -1.790486000
6        4.904249000     -0.511239000      0.189703000
6        4.126955000     -0.933429000      1.269907000
1        4.624549000     -1.358932000      2.134505000
6        4.227699000      0.039616000     -0.904639000
1        4.775830000      0.401971000     -1.771440000
6        2.068761000     -0.277535000      0.160738000
6       -0.132973000     -0.668373000      1.372375000
1        0.136215000     -1.719089000      1.516217000
1        0.220354000     -0.117788000      2.251655000
6        2.739427000     -0.822038000      1.258075000
1        2.186496000     -1.167177000      2.122193000
8        7.278951000     -0.394151000     -0.827980000
1        6.784515000     -0.164531000     -1.616809000
5        6.464811000     -0.671855000      0.251867000
8        9.775543000     -1.261457000      0.813661000
6       10.075634000     -0.290469000      0.154588000
6        9.630400000      1.099896000      0.530001000
1        8.871782000      1.061433000      1.309910000
1        9.241689000      1.620461000     -0.346670000
1       10.498815000      1.657404000      0.893861000
6       10.911959000     -0.421260000     -1.091222000
1       11.388735000     -1.398652000     -1.123658000
1       11.654049000      0.376367000     -1.158620000
1       10.237926000     -0.321468000     -1.947677000

92
1-Acetone interaction anti-OH
6        2.122923000     -1.235306000      0.058453000
1        2.090331000     -2.209449000     -0.439547000
6        2.078850000     -0.095871000     -0.979079000
8        7.490832000      0.218486000     -4.878469000
1        8.179230000      0.024003000     -5.520762000
6        3.343286000     -1.415293000     -2.729316000
1        2.598398000     -2.197126000     -2.630835000
6        5.378880000     -0.620724000     -3.795411000
6        5.276890000      0.536147000     -3.020424000
1        6.032597000      1.306628000     -3.127887000
6        4.385764000     -1.592502000     -3.626314000
1        4.410924000     -2.516755000     -4.198529000
6        3.241965000     -0.251897000     -1.955394000
6        2.126763000      1.242702000     -0.225903000
1        2.115893000      2.065565000     -0.947039000
1        3.057698000      1.322989000      0.347091000
6        4.232124000      0.719332000     -2.119052000
1        4.201889000      1.635034000     -1.542883000
8        6.748450000     -1.874523000     -5.605571000
1        6.073097000     -2.548579000     -5.515414000
5        6.569574000     -0.783310000     -4.797426000
1        3.073221000     -1.184468000      0.599297000
6        0.936435000     -1.137250000      1.037645000
8        0.415248000     -6.367301000      5.157593000
1        0.581109000     -7.032022000      5.832054000
6        2.166752000     -2.325025000      2.902949000
1        2.955811000     -1.587248000      2.808332000
6        1.316650000     -4.312013000      4.016603000
6        0.195789000     -4.239522000      3.187175000
1       -0.582165000     -4.987945000      3.291652000
6        2.298989000     -3.328838000      3.850411000
1        3.195815000     -3.331022000      4.465271000
6        1.040511000     -2.254660000      2.072612000
6       -0.366099000     -1.213073000      0.225878000
1       -1.222090000     -1.164638000      0.905570000
1       -0.426542000     -2.168942000     -0.306893000
6        0.057924000     -3.233764000      2.234690000
1       -0.830590000     -3.225433000      1.616735000
8        2.493491000     -5.620317000      5.921279000
1        3.181920000     -4.961101000      5.820864000
5        1.430791000     -5.461608000      5.071837000
6       -0.378566000      1.280858000     -0.059321000
1       -0.452248000      2.091908000     -0.790544000
6        0.934053000      1.391603000      0.741631000
8        1.267826000      6.771700000      4.682932000
1        1.299857000      7.673557000      5.014383000
6        0.968518000      3.919966000      0.649599000
1        0.896880000      3.848706000     -0.430007000
6        1.112331000      5.331399000      2.624085000
6        1.141401000      4.168026000      3.395546000
1        1.208146000      4.256873000      4.474396000
6        1.024026000      5.175294000      1.235911000
1        0.995949000      6.042691000      0.580794000
6        0.999750000      2.754436000      1.426339000
6        0.983827000      0.231543000      1.748287000
1        1.900956000      0.303720000      2.340818000
1        0.139328000      0.296535000      2.443811000
6        1.086061000      2.905501000      2.812001000
1        1.109694000      2.036809000      3.457155000
8        1.144433000      7.924235000      2.653859000
1        1.076820000      7.842029000      1.701343000
5        1.175655000      6.729709000      3.323211000
1       -1.223302000      1.392770000      0.627441000
6       -0.462014000     -0.066864000     -0.802557000
8       -5.645786000     -0.539411000     -4.974250000
1       -6.531169000     -0.586536000     -5.344886000
6       -2.992654000     -0.090291000     -0.827414000
1       -2.971418000      0.027132000      0.250701000
6       -4.310854000     -0.316198000     -2.854701000
6       -3.113616000     -0.379605000     -3.570327000
1       -3.152840000     -0.491570000     -4.648508000
6       -4.222689000     -0.168732000     -1.464878000
1       -5.121965000     -0.112380000     -0.858949000
6       -1.792567000     -0.157467000     -1.546500000
6        0.743858000     -0.169488000     -1.749339000
1        0.692115000     -1.112814000     -2.301189000
1        0.717173000      0.641081000     -2.486434000
6       -1.878290000     -0.302526000     -2.932786000
1       -0.981095000     -0.356310000     -3.536032000
8       -6.901248000     -0.368672000     -3.008206000
1       -6.906465000     -0.278595000     -2.042870000
5       -5.679729000     -0.408812000     -3.612174000
8       -7.483053000     -0.155818000     -0.254970000
6       -8.670389000     -0.205244000     -0.014258000
6       -9.701138000     -0.337181000     -1.106695000
1       -9.221804000     -0.436406000     -2.078967000
1      -10.346533000      0.545351000     -1.099535000
1      -10.339327000     -1.202001000     -0.909366000
6       -9.179130000     -0.136291000      1.402978000
1       -8.351342000      0.017833000      2.091454000
1       -9.697868000     -1.066725000      1.648442000
1       -9.906959000      0.672817000      1.499893000

88
1-MeOH interaction syn-OH
O       4.203584   -0.322097    7.454715
H       4.672650    0.188489    6.792745
C      -0.199637   -1.214645   -0.970623
H      -0.565380   -1.136504   -2.000641
H      -0.423873   -2.227008   -0.620356
C       1.170778   -0.100881    1.398602
C       1.610949    0.428873   -1.470285
H       1.248783    0.535140   -2.498764
O       2.473113   -1.812025    7.811490
H       1.653873   -2.160282    7.455892
C       1.327948   -0.996481   -0.974414
C      -0.355438   -0.334214    1.357451
H      -0.839428    0.382113    2.028748
C       1.678026   -0.289102    2.825336
C       1.855995   -1.121699    0.468805
H       2.939963   -0.961042    0.478810
H       1.680375   -2.134892    0.839350
C       1.989664   -2.056161   -1.853400
C       1.479160   -1.513664    3.476103
H       0.971039   -2.321674    2.961486
C       2.346550    0.712365    3.531562
H       2.521949    1.679233    3.077964
C       1.922147   -1.721250    4.773650
H       1.755214   -2.693725    5.229270
C       1.826680   -3.413280   -1.542540
H       1.234877   -3.702435   -0.680787
C       2.800448    0.493933    4.830007
H       3.303046    1.309706    5.343078
C       2.598608   -0.722104    5.485577
C       3.348628   -2.734610   -3.747289
H       3.944772   -2.459338   -4.610820
B       3.841118   -5.197641   -4.307721
B       3.105661   -0.958594    6.957293
C       2.409946   -4.405364   -2.315831
H       2.267764   -5.447853   -2.051746
O       4.588789   -4.816317   -5.390393
H       4.978698   -5.524420   -5.906464
C       3.184359   -4.084769   -3.436956
C       2.763235   -1.737444   -2.971626
H       2.920363   -0.704440   -3.253824
O       3.638208   -6.504155   -3.948564
H       4.057286   -7.165444   -4.502526
O      -7.514231   -1.812329   -0.566110
H      -6.956954   -2.412741   -1.064438
C       1.453753    1.309570    0.859525
H       2.531534    1.507880    0.865505
H       0.981338    2.051749    1.510513
C      -0.914059   -0.191369   -0.075001
H       2.692841    0.601493   -1.476614
O      -7.507813    0.046730    0.871658
H      -8.466335   -0.125659    0.861300
C       0.931235    1.481014   -0.582307
H      -0.599108   -1.334015    1.730757
C      -2.426670   -0.393319   -0.054920
C      -0.588568    1.221327   -0.598726
H      -0.969511    1.332881   -1.620096
H      -1.098017    1.968725    0.014633
C       1.211216    2.905867   -1.056294
C      -3.229012    0.446303    0.729996
H      -2.770790    1.233259    1.319055
C      -3.066679   -1.388739   -0.794928
H      -2.494816   -2.062342   -1.419731
C      -4.606038    0.296144    0.772759
H      -5.204319    0.959079    1.388068
C       0.667241    3.988556   -0.351518
H       0.049957    3.809007    0.522053
C      -4.450986   -1.535161   -0.748233
H      -4.891157   -2.327056   -1.350213
C      -5.252619   -0.702512    0.032739
C       2.227204    4.505562   -2.573639
H       2.840260    4.699557   -3.447358
B       1.948059    7.051204   -2.318013
B      -6.811315   -0.829654    0.115569
C       0.899149    5.296713   -0.748135
H       0.465444    6.115552   -0.184141
O       2.724508    7.261924   -3.426857
H       2.867100    8.176954   -3.676157
C       1.686288    5.581877   -1.870001
C       1.995541    3.191437   -2.176000
H       2.437472    2.390981   -2.755172
O       1.389221    8.061457   -1.580514
H       1.565496    8.954386   -1.882809
O     -10.039776   -0.893894    0.201012
H      -9.491484   -1.598168   -0.167843
C     -10.577238   -0.138421   -0.873373
H     -11.258223   -0.739480   -1.481960
H     -11.136389    0.688449   -0.438272
H      -9.785565    0.266882   -1.512076

88
1-MeOH interaction anti-OH
H       4.830579   -3.475122   -5.690626
H       3.020053   -6.221763   -6.176647
H      -7.198441   -2.307640    1.185501
H      -6.858361   -3.541975    4.263974
C       0.962902   -0.969308   -1.074288
C      -1.176693    0.805071   -0.047540
H      -1.932936    0.699796   -0.831761
C      -0.323115   -1.522566   -0.440601
H      -0.126135   -2.489857    0.035454
H      -1.070395   -1.690390   -1.221864
O      -7.183816   -2.756483    2.044798
C      -0.895935   -0.556848    0.617537
C      -2.196880   -1.125416    1.179772
O      -5.986217   -3.239720    3.995317
C      -3.270928   -1.379544    0.316787
H      -3.171179   -1.178812   -0.744608
C       0.637642    0.398304   -1.710566
H       1.538861    0.807421   -2.177408
H      -0.102745    0.249339   -2.504752
C      -2.377743   -1.409698    2.535006
H      -1.578802   -1.233534    3.243848
C       2.004438   -0.766745    0.044230
H       2.938608   -0.371453   -0.366979
O       4.395289   -4.296443   -5.924089
C       1.532872   -1.903914   -2.138342
C       1.490397   -3.943738   -3.454628
H       1.007120   -4.883311   -3.699283
C      -4.472514   -1.888385    0.789568
H      -5.274356   -2.071177    0.080190
C      -3.582362   -1.925993    3.005755
H      -3.693253   -2.146242    4.062080
C       2.706023   -1.546692   -2.815716
H       3.203250   -0.611984   -2.581140
C       3.252969   -2.370559   -3.787819
H       4.164480   -2.039096   -4.279319
C      -4.658014   -2.169362    2.149306
C       2.658787   -3.590082   -4.132377
C       0.937525   -3.120767   -2.477542
H       0.031526   -3.444637   -1.981896
O       2.578853   -5.703502   -5.497650
B      -6.003706   -2.739064    2.721874
B       3.245858   -4.546859   -5.222767
H       5.557696   -1.224445    6.005035
H       6.685737    1.877727    6.406395
H      -1.635869    7.648589   -1.288581
H      -1.184832    7.787886   -4.580579
C       1.481135    0.208515    1.117187
H      -1.587503    1.486888    0.703853
C       1.171143    1.551197    0.437235
H       2.080936    1.970405   -0.007516
H       0.816514    2.264568    1.187302
O      -1.556795    7.809918   -2.230020
C       0.105852    1.393859   -0.667816
C      -0.204105    2.759097   -1.276604
O      -0.971765    6.893723   -4.298842
C      -0.687157    3.787732   -0.457134
H      -0.838890    3.609631    0.601699
C       0.168748   -0.349990    1.705946
H       0.369012   -1.303753    2.203206
H      -0.199108    0.344778    2.469576
C      -0.035238    3.041756   -2.633747
H       0.331741    2.280572   -3.310017
H       2.237541   -1.738779    0.489994
O       5.958532   -0.379477    6.214680
C       2.520089    0.348329    2.227005
C       4.061956    1.648940    3.578634
H       4.510090    2.607417    3.816867
C      -0.981182    5.040131   -0.974792
H      -1.354669    5.797383   -0.289639
C      -0.333828    4.300093   -3.148696
H      -0.194188    4.492484   -4.206868
C       2.910869   -0.783610    2.954122
H       2.475778   -1.750276    2.725828
C       3.852525   -0.695613    3.968223
H       4.115659   -1.608775    4.496563
C      -0.810808    5.328678   -2.333782
C       4.451661    0.523190    4.306799
C       3.116886    1.566208    2.559965
H       2.852129    2.469951    2.026476
O       6.043815    1.896298    5.690926
B      -1.128763    6.729441   -2.954710
B       5.517194    0.663188    5.444394
C      -7.265308    0.192516    0.277117
H      -8.022999    0.462065    1.017100
H      -6.285632    0.197299    0.753847
H      -7.266323    0.919887   -0.537676
O      -7.470638   -1.129996   -0.215737
H      -8.317325   -1.177888   -0.665887

88
1-Acetonitrile interaction syn-OH
6        2.941731000     -0.722157000      1.339133000
1        2.381076000     -1.109400000      2.180103000
6        3.071212000      0.305926000     -0.815501000
1        2.597853000      0.742070000     -1.688717000
6        4.333207000     -0.783108000      1.380389000
1        4.790790000     -1.228021000      2.261033000
6        4.455160000      0.239352000     -0.769519000
1        5.043633000      0.615138000     -1.599353000
8        7.419855000     -0.757990000      1.438536000
1        6.876556000     -0.965868000      2.200024000
6        2.281768000     -0.174848000      0.238204000
6        0.760368000     -0.084818000      0.145089000
6        0.272936000     -0.870625000     -1.089847000
1        0.764703000     -0.479471000     -1.985583000
1        0.575718000     -1.918490000     -0.982122000
6        0.339008000      1.390640000     -0.002451000
1        0.815598000      1.839513000     -0.879420000
6        5.122901000     -0.305685000      0.334757000
5        6.695030000     -0.354878000      0.342878000
6       -2.238168000      3.529914000     -1.347050000
1       -2.509793000      2.901630000     -2.185217000
6       -1.251316000      3.863994000      0.805600000
1       -0.730470000      3.486897000      1.678980000
6       -2.565822000      4.882620000     -1.394689000
1       -3.087944000      5.243291000     -2.277746000
6       -1.581336000      5.209174000      0.754082000
1       -1.320877000      5.860817000      1.580894000
8       -3.176514000      7.914234000     -1.442595000
1       -3.334654000      7.350244000     -2.201273000
6       -1.573107000      2.992347000     -0.243890000
6       -1.190832000      1.517735000     -0.145852000
6       -1.864233000      0.893446000      1.094020000
1       -1.572408000      1.454725000      1.986808000
1       -2.951357000      0.987050000      0.989527000
1        0.690350000      1.947680000      0.871633000
6       -2.247321000      5.752835000     -0.352123000
5       -2.598728000      7.277467000     -0.376669000
6       -0.895736000     -2.226171000     -3.342380000
1        0.169903000     -2.250937000     -3.155687000
6       -3.118291000     -1.538611000     -2.787847000
1       -3.815641000     -1.011792000     -2.145603000
6       -1.394248000     -2.904335000     -4.451864000
1       -0.680814000     -3.426863000     -5.084645000
6       -3.609147000     -2.213967000     -3.894191000
1       -4.673096000     -2.204730000     -4.104001000
8       -2.604755000     -4.434186000     -6.852410000
1       -1.674771000     -4.491823000     -6.627654000
6       -1.749376000     -1.528279000     -2.486583000
6       -1.251033000     -0.771942000     -1.257776000
6       -1.627712000      0.719000000     -1.383621000
1       -2.710435000      0.810782000     -1.513067000
1       -1.154697000      1.126859000     -2.284297000
6       -1.915764000     -1.351484000      0.006866000
1       -3.006021000     -1.299283000     -0.073914000
6       -2.755811000     -2.916615000     -4.754919000
5       -3.347444000     -3.670213000     -5.992130000
6       -2.958614000     -0.504400000      3.357267000
1       -3.189665000      0.535514000      3.166807000
6       -1.858019000     -2.555050000      2.806666000
1       -1.209225000     -3.140509000      2.164382000
6       -3.522453000     -1.119054000      4.472519000
1       -4.170065000     -0.516891000      5.105361000
6       -2.420918000     -3.161804000      3.918484000
1       -2.205844000     -4.203107000      4.131834000
8       -4.771756000     -2.588294000      6.890917000
1       -5.002557000     -1.685197000      6.667714000
6       -2.113078000     -1.211169000      2.500636000
6       -1.471426000     -0.581930000      1.266772000
6        0.064709000     -0.662436000      1.387466000
1        0.364381000     -1.706423000      1.519727000
1        0.377321000     -0.116639000      2.285044000
1       -1.652070000     -2.410333000      0.091093000
6       -3.270424000     -2.456002000      4.780440000
5       -3.889438000     -3.176244000      6.024140000
8       -2.313783000      8.025999000      0.726606000
1       -2.556783000      8.948750000      0.609194000
8       -4.684967000     -3.566142000     -6.235167000
1       -4.951086000     -4.069458000     -7.009856000
8       -3.534488000     -4.470072000      6.266476000
1       -3.972263000     -4.824700000      7.045505000
8        7.351502000      0.019875000     -0.778652000
1        8.317376000     -0.020744000     -0.701082000
7       10.274704000     -0.110540000     -0.502796000
6       11.346583000     -0.248078000     -0.120647000
6       12.707559000     -0.424149000      0.369427000
1       13.108311000     -1.370470000      0.007622000
1       13.335280000      0.392073000      0.013391000
1       12.705156000     -0.427760000      1.458966000

88
1-Acetonitrile interaction anti-OH
6        3.283522000      0.822905000     -0.737053000
1        3.410125000      0.052257000      0.012136000
6        1.915436000      2.227152000     -2.106417000
1        0.941647000      2.570165000     -2.439152000
6        4.422476000      1.404376000     -1.290721000
1        5.393195000      1.060146000     -0.948555000
6        3.051029000      2.804372000     -2.654346000
1        2.952385000      3.583044000     -3.402628000
8        6.886727000      2.755789000     -2.614208000
1        7.042271000      2.056609000     -1.966681000
6        2.006387000      1.220739000     -1.135128000
6        0.731272000      0.612871000     -0.555039000
6       -0.104224000     -0.017183000     -1.688367000
1       -0.320077000      0.741458000     -2.446403000
1        0.492777000     -0.799571000     -2.170479000
6       -0.101492000      1.715661000      0.127799000
1       -0.334743000      2.514700000     -0.582586000
6        4.334434000      2.404292000     -2.259532000
5        5.597494000      3.078971000     -2.900973000
6       -3.467458000      2.661890000      0.999556000
1       -3.960359000      2.186142000      0.162025000
6       -1.613254000      2.915476000      2.488860000
1       -0.621561000      2.633567000      2.824889000
6       -4.132108000      3.685335000      1.670830000
1       -5.124705000      3.956104000      1.319519000
6       -2.279668000      3.932362000      3.154459000
1       -1.807717000      4.425675000      3.996867000
8       -5.497923000      6.013283000      3.177883000
1       -5.881540000      5.620384000      2.392311000
6       -2.192165000      2.255812000      1.395865000
6       -1.419004000      1.145269000      0.689709000
6       -1.092105000      0.023643000      1.697291000
1       -0.534086000      0.441232000      2.540557000
1       -2.032014000     -0.377258000      2.093678000
1        0.494619000      2.164628000      0.928198000
6       -3.558912000      4.344130000      2.758648000
5       -4.278326000      5.500106000      3.529647000
6       -1.867372000     -1.231798000     -3.610016000
1       -0.917984000     -0.803447000     -3.902738000
6       -3.513213000     -1.787025000     -1.965826000
1       -3.862462000     -1.796689000     -0.939225000
6       -2.674172000     -1.799203000     -4.593080000
1       -2.306718000     -1.783419000     -5.616154000
6       -4.312098000     -2.351276000     -2.948116000
1       -5.267257000     -2.789489000     -2.680886000
8       -4.534902000     -3.073959000     -6.705927000
1       -3.691222000     -2.682446000     -6.937471000
6       -2.272064000     -1.213120000     -2.274258000
6       -1.423356000     -0.603248000     -1.161545000
6       -2.213146000      0.529109000     -0.473239000
1       -3.162882000      0.136614000     -0.097357000
1       -2.449016000      1.296309000     -1.219378000
6       -1.088499000     -1.687682000     -0.118098000
1       -2.005350000     -2.130675000      0.283111000
6       -3.910426000     -2.370089000     -4.290125000
5       -4.838313000     -3.015595000     -5.372168000
6       -0.332459000     -2.194722000      3.366563000
1       -0.919427000     -1.371267000      3.751343000
6        0.840358000     -3.305450000      1.602686000
1        1.177659000     -3.355972000      0.573357000
6        0.001343000     -3.235836000      4.229268000
1       -0.342169000     -3.167006000      5.258490000
6        1.171266000     -4.338344000      2.465759000
1        1.760047000     -5.174599000      2.105434000
8        0.694377000     -5.647127000      6.035137000
1        0.091126000     -4.957787000      6.317430000
6        0.080216000     -2.209125000      2.033170000
6       -0.267493000     -1.097857000      1.046305000
6        1.028709000     -0.479197000      0.484597000
1        1.637912000     -1.261945000      0.023190000
1        1.608397000     -0.062464000      1.315934000
1       -0.533120000     -2.492523000     -0.609558000
6        0.755400000     -4.329620000      3.803582000
5        1.137686000     -5.518095000      4.746248000
8       -3.658968000      6.036344000      4.619524000
1       -4.174976000      6.743421000      5.016617000
8       -6.024307000     -3.555333000     -4.970668000
1       -6.519313000     -3.927430000     -5.705807000
8        1.959915000     -6.492538000      4.262092000
1        2.118679000     -7.184778000      4.909843000
8        5.381607000      4.066286000     -3.825303000
1        6.211773000      4.415334000     -4.161103000
7        7.899669000      0.683591000     -0.748613000
6        8.598533000     -0.021987000     -0.175694000
6        9.489729000     -0.914913000      0.553625000
1        9.700661000     -1.795396000     -0.052618000
1       10.423420000     -0.399194000      0.775428000
1        9.016895000     -1.224780000      1.484878000

96
1-dioxane interaction syn-OH
8      -10.251047000     -1.266757000      0.470784000
8       -9.316695000      1.078380000     -0.763884000
6       -9.746553000     -0.035940000     -1.543216000
1       -9.138627000     -0.036998000     -2.447098000
1      -10.804594000      0.098851000     -1.800138000
6       -9.554161000     -1.323314000     -0.762253000
1       -8.482446000     -1.480367000     -0.584049000
1       -9.953452000     -2.173457000     -1.316696000
6       -9.798709000     -0.171793000      1.243712000
1       -8.732886000     -0.296124000      1.481962000
1      -10.374607000     -0.171174000      2.169996000
6       -9.999052000      1.128353000      0.484421000
1      -11.067635000      1.297231000      0.301949000
1       -9.587851000      1.975621000      1.034954000
8        3.690957000     -0.747167000      7.955389000
1        4.336735000     -0.327512000      7.384610000
6        0.666774000     -1.114493000     -1.094522000
1        0.494580000     -1.001080000     -2.170724000
1        0.231404000     -2.072369000     -0.793461000
6        1.780751000     -0.180969000      1.477793000
6        2.769751000      0.217998000     -1.273006000
1        2.605701000      0.358974000     -2.347040000
8        1.715131000     -1.945134000      8.007140000
1        0.923440000     -2.171280000      7.516250000
6        2.188787000     -1.136187000     -0.841100000
6        0.265430000     -0.174648000      1.179973000
1       -0.204642000      0.621674000      1.765522000
6        2.007988000     -0.417410000      2.968065000
6        2.443482000     -1.313631000      0.669260000
1        3.522306000     -1.322552000      0.861630000
1        2.052863000     -2.280037000      0.998299000
6        2.814023000     -2.303058000     -1.603255000
6        1.513405000     -1.582183000      3.569190000
1        0.976861000     -2.311324000      2.972166000
6        2.699571000      0.481298000      3.782032000
1        3.097967000      1.399262000      3.369791000
6        1.696737000     -1.829696000      4.921243000
1        1.305469000     -2.754652000      5.336626000
6        2.388266000     -3.611508000     -1.335507000
1        1.619982000     -3.787380000     -0.590370000
6        2.891634000      0.221374000      5.136680000
1        3.424504000      0.959036000      5.731068000
6        2.394585000     -0.934310000      5.742187000
6        4.351668000     -3.223170000     -3.241291000
1        5.122491000     -3.061832000     -3.987387000
5        4.538816000     -5.743551000     -3.726553000
5        2.606202000     -1.216768000      7.276517000
6        2.930702000     -4.697703000     -2.005004000
1        2.582646000     -5.699598000     -1.777403000
8        5.512097000     -5.505688000     -4.660852000
1        5.870627000     -6.276480000     -5.104806000
6        3.925985000     -4.524548000     -2.974022000
6        3.807311000     -2.131510000     -2.569985000
1        4.171096000     -1.141595000     -2.813273000
8        4.074228000     -6.994881000     -3.417424000
1        4.472656000     -7.724608000     -3.895494000
8       -6.586275000     -0.423430000     -2.082010000
1       -6.020195000     -0.965006000     -2.635045000
6        2.366378000      1.157570000      1.003448000
1        3.445769000      1.186598000      1.190716000
1        1.914034000      1.976760000      1.571048000
6       -0.018353000      0.024756000     -0.324914000
1        3.850991000      0.220576000     -1.096303000
8       -6.586245000      1.175163000     -0.365071000
1       -7.539007000      1.202078000     -0.573563000
6        2.124178000      1.379934000     -0.504449000
1       -0.190916000     -1.116482000      1.500876000
6       -1.525885000      0.060434000     -0.560732000
6        0.606840000      1.359053000     -0.777306000
1        0.423682000      1.508018000     -1.847374000
1        0.124874000      2.188217000     -0.253342000
6        2.698710000      2.734633000     -0.914196000
6       -2.307821000      1.025589000      0.088623000
1       -1.837778000      1.739668000      0.756143000
6       -2.180314000     -0.834607000     -1.408423000
1       -1.624973000     -1.601803000     -1.932141000
6       -3.679171000      1.091551000     -0.101808000
1       -4.261575000      1.846204000      0.415357000
6        2.217417000      3.902217000     -0.305938000
1        1.440001000      3.837527000      0.447589000
6       -3.558231000     -0.760565000     -1.599271000
1       -4.013490000     -1.490123000     -2.265262000
6       -4.339742000      0.199621000     -0.956668000
6        4.194901000      4.127803000     -2.223473000
1        4.970694000      4.207342000     -2.977581000
5        4.274127000      6.690787000     -2.002958000
5       -5.892518000      0.317949000     -1.147248000
6        2.713632000      5.150759000     -0.648185000
1        2.322006000      6.037845000     -0.161976000
8        5.252761000      6.757395000     -2.959408000
1        5.575054000      7.634624000     -3.174734000
6        3.715372000      5.288618000     -1.616230000
6        3.697479000      2.873334000     -1.880497000
1        4.102026000      2.002733000     -2.380413000
8        3.759644000      7.789914000     -1.367126000
1        4.122051000      8.638608000     -1.628217000

96
1-dioxane interaction anti-OH
8        8.655884000      0.284206000      0.696799000
8        6.823629000     -0.790606000     -1.140542000
6        6.414617000      0.194126000     -0.195718000
1        5.372205000     -0.017949000      0.049697000
1        6.488213000      1.183668000     -0.662653000
6        7.294177000      0.119442000      1.040422000
1        7.153576000     -0.851950000      1.535436000
1        7.038153000      0.916179000      1.739130000
6        9.057293000     -0.714409000     -0.222327000
1        8.961770000     -1.708927000      0.236077000
1       10.105362000     -0.531012000     -0.461131000
6        8.202724000     -0.650787000     -1.474207000
1        8.350887000      0.307880000     -1.985740000
1        8.441342000     -1.468098000     -2.156312000
8       -3.385467000      1.931660000      7.764281000
1       -4.098835000      1.895462000      7.125073000
6        0.195029000      0.595940000     -0.982808000
1        0.380565000      0.398341000     -2.044239000
1        1.029584000      1.199994000     -0.612632000
6       -1.469938000      0.389942000      1.450315000
6       -2.268271000      0.528482000     -1.386580000
1       -2.102096000      0.313100000     -2.447754000
8       -1.088453000      1.932320000      8.024948000
1       -0.255562000      1.702816000      7.612943000
6       -1.118200000      1.396602000     -0.856870000
6       -0.152297000     -0.396282000      1.280264000
1       -0.213738000     -1.315429000      1.870869000
6       -1.678158000      0.725220000      2.924123000
6       -1.382081000      1.693391000      0.633713000
1       -2.316306000      2.256845000      0.736625000
1       -0.583644000      2.324441000      1.031616000
6       -0.986620000      2.713570000     -1.619820000
6       -0.711278000      1.475998000      3.605465000
1        0.172083000      1.820075000      3.079171000
6       -2.800886000      0.316585000      3.646294000
1       -3.575400000     -0.269951000      3.169358000
6       -0.858089000      1.793983000      4.946766000
1       -0.085279000      2.388446000      5.426875000
6        0.012288000      3.626768000     -1.254596000
1        0.688292000      3.389191000     -0.440423000
6       -2.949447000      0.650881000      4.989797000
1       -3.834975000      0.298339000      5.512295000
6       -1.985581000      1.392213000      5.675690000
6       -1.682270000      4.282294000     -3.336670000
1       -2.350940000      4.531313000     -4.153872000
5       -0.537154000      6.557682000     -3.702238000
5       -2.157928000      1.759850000      7.197271000
6        0.156482000      4.839135000     -1.911033000
1        0.935235000      5.529300000     -1.604484000
8       -1.406633000      6.847071000     -4.720529000
1       -1.290635000      7.700003000     -5.146533000
6       -0.691278000      5.192356000     -2.967582000
6       -1.829220000      3.064998000     -2.676975000
1       -2.614495000      2.392727000     -2.997991000
8        0.454469000      7.407521000     -3.287541000
1        0.520321000      8.241940000     -3.759006000
8        6.310622000     -3.481587000     -0.887970000
1        6.348108000     -2.518640000     -1.004092000
6       -2.610378000     -0.463900000      0.877806000
1       -3.564993000      0.065976000      0.972597000
1       -2.693742000     -1.392424000      1.450891000
6        0.129176000     -0.726022000     -0.202736000
1       -3.209561000      1.082395000     -1.300207000
8        5.008125000     -5.278745000     -0.133929000
1        5.865264000     -5.714909000     -0.172961000
6       -2.378377000     -0.793566000     -0.612642000
1        0.690284000      0.180221000      1.675483000
6        1.422839000     -1.531235000     -0.306704000
6       -1.044337000     -1.554651000     -0.758088000
1       -0.865420000     -1.786361000     -1.814024000
1       -1.104601000     -2.509062000     -0.228761000
6       -3.519227000     -1.672841000     -1.120710000
6        1.523927000     -2.765437000      0.350990000
1        0.683743000     -3.139902000      0.925580000
6        2.527102000     -1.103314000     -1.046310000
1        2.494584000     -0.167804000     -1.590153000
6        2.678342000     -3.530286000      0.278135000
1        2.725386000     -4.485755000      0.789422000
6       -3.746825000     -2.920603000     -0.524283000
1       -3.112464000     -3.253504000      0.290095000
6        3.688808000     -1.870780000     -1.111498000
1        4.518078000     -1.503429000     -1.710579000
6        3.794709000     -3.094054000     -0.447122000
6       -5.386085000     -2.131357000     -2.604074000
1       -6.023749000     -1.814400000     -3.422408000
5       -6.764330000     -4.303153000     -2.491156000
5        5.099579000     -3.963865000     -0.499977000
6       -4.770472000     -3.750934000     -0.955181000
1       -4.922935000     -4.711514000     -0.474962000
8       -7.545415000     -3.879064000     -3.533604000
1       -8.239193000     -4.480095000     -3.816175000
6       -5.613620000     -3.370955000     -2.005645000
6       -4.358692000     -1.296467000     -2.171865000
1       -4.223387000     -0.345591000     -2.670345000
8       -6.934837000     -5.504247000     -1.854847000
1       -7.652625000     -6.057025000     -2.174230000

90
1-Urea interaction anti-OH
6        3.113663000      0.318386000     -0.361105000
1        3.069033000     -0.428873000      0.420582000
6        2.072448000      1.818402000     -1.906507000
1        1.186567000      2.262134000     -2.348254000
6        4.366106000      0.731504000     -0.811226000
1        5.246586000      0.283907000     -0.358624000
6        3.319148000      2.227589000     -2.353829000
1        3.392305000      2.977415000     -3.134183000
8        7.082207000      1.719367000     -1.857953000
8        5.910265000      3.107639000     -3.342858000
1        7.026885000      1.058847000     -1.140059000
6        1.941865000      0.851936000     -0.899708000
6        0.549811000      0.428766000     -0.435959000
6       -0.238638000     -0.148049000     -1.629974000
1       -0.279952000      0.596202000     -2.430935000
1        0.301495000     -1.018282000     -2.020094000
6       -0.204547000      1.654508000      0.116212000
1       -0.263401000      2.441752000     -0.641786000
6        4.496522000      1.692363000     -1.815516000
5        5.889989000      2.175725000     -2.341464000
6       -3.504247000      3.032143000      0.598618000
1       -3.967827000      2.576482000     -0.266593000
6       -1.783995000      3.142569000      2.256400000
1       -0.870004000      2.764525000      2.701282000
6       -4.103041000      4.156768000      1.161012000
1       -5.018455000      4.522337000      0.701769000
6       -2.384953000      4.260341000      2.813477000
1       -1.940531000      4.736163000      3.680780000
8       -5.312148000      6.704472000      2.429518000
8       -3.642700000      6.571321000      4.059680000
1       -5.656950000      6.324481000      1.619985000
6       -2.330278000      2.501572000      1.135838000
6       -1.633273000      1.274614000      0.553736000
6       -1.551773000      0.170836000      1.628733000
1       -1.033329000      0.559941000      2.510260000
1       -2.569095000     -0.095398000      1.938201000
1        0.358944000      2.065403000      0.959613000
6       -3.562040000      4.797270000      2.275855000
5       -4.208324000      6.064643000      2.927472000
6       -1.937227000     -1.230520000     -3.684836000
1       -0.918267000     -0.929864000     -3.890720000
6       -3.794406000     -1.511265000     -2.204372000
1       -4.243412000     -1.431260000     -1.220349000
6       -2.703532000     -1.747796000     -4.726322000
1       -2.236936000     -1.821225000     -5.705821000
6       -4.553203000     -2.024328000     -3.244616000
1       -5.576923000     -2.333640000     -3.064484000
8       -4.463162000     -2.967002000     -6.958621000
8       -6.205308000     -3.061767000     -5.403493000
1       -3.541149000     -2.745797000     -7.098610000
6       -2.468284000     -1.101617000     -2.400471000
6       -1.666960000     -0.545420000     -1.226291000
6       -2.375897000      0.704819000     -0.664759000
1       -3.399720000      0.444922000     -0.378794000
1       -2.438970000      1.459436000     -1.457166000
6       -1.577142000     -1.611671000     -0.116302000
1       -2.577885000     -1.922052000      0.200218000
6       -4.023387000     -2.156744000     -4.534803000
5       -4.908933000     -2.745409000     -5.682791000
6       -1.234370000     -2.033041000      3.449827000
1       -1.746360000     -1.125427000      3.741676000
6       -0.055515000     -3.369548000      1.854910000
1        0.367086000     -3.514469000      0.866686000
6       -1.115708000     -3.060585000      4.382288000
1       -1.544096000     -2.897309000      5.368381000
6        0.060633000     -4.388830000      2.786895000
1        0.569279000     -5.308654000      2.519850000
8       -0.853881000     -5.420228000      6.363570000
8        0.376141000     -6.540105000      4.722127000
1       -1.350464000     -4.628200000      6.575119000
6       -0.705389000     -2.166924000      2.165038000
6       -0.811763000     -1.071091000      1.107729000
6        0.602566000     -0.640802000      0.666091000
1        1.151272000     -1.513476000      0.299522000
1        1.143699000     -0.258618000      1.539081000
1       -1.079457000     -2.499625000     -0.518356000
6       -0.469669000     -4.258673000      4.077155000
5       -0.322159000     -5.432241000      5.101429000
1        6.806923000      3.344205000     -3.593412000
1       -4.104541000      7.353630000      4.374164000
1        0.401994000     -7.204600000      5.416359000
1       -6.661138000     -3.423247000     -6.168827000
8        7.654551000     -0.120143000      0.044140000
7        9.610648000      0.453191000     -0.967590000
1        9.101734000      1.103278000     -1.554373000
1       10.585727000      0.642894000     -0.805696000
6        8.877342000     -0.178973000     -0.005282000
7        9.598223000     -0.892117000      0.918329000
1        9.044197000     -1.491089000      1.510107000
1       10.517260000     -1.227463000      0.678586000

90
1-Urea interaction syn-OH
C       2.732525   -0.759014    1.148036
H       2.206254   -1.270129    1.943713
C       2.774151    0.544173   -0.856202
H       2.264926    1.074915   -1.653397
C       4.125669   -0.780522    1.148523
H       4.616527   -1.322698    1.953943
C       4.159919    0.516146   -0.852042
H       4.715361    1.014755   -1.638756
O       7.197544   -0.680870    1.147417
O       7.064929    0.387324   -0.952898
H       6.659332   -1.005049    1.872209
C       2.027681   -0.095108    0.143244
C       0.502469   -0.045041    0.096687
C       0.007778   -0.676640   -1.221262
H       0.462815   -0.153377   -2.067564
H       0.345923   -1.718456   -1.261090
C       0.031878    1.421861    0.156381
H       0.470738    1.998919   -0.663471
C       4.872451   -0.147256    0.155448
B       6.442587   -0.145682    0.109701
C      -2.644793    3.631664   -0.831691
H      -2.921361    3.111198   -1.739294
C      -1.609097    3.709572    1.322679
H      -1.053854    3.237244    2.125699
C      -3.012745    4.967496   -0.690848
H      -3.570542    5.424744   -1.504611
C      -1.979829    5.038074    1.458993
H      -1.716406    5.582318    2.359279
O      -3.689321    7.964301   -0.328970
O      -2.813691    7.801926    1.832040
H      -3.828716    7.508237   -1.160431
C      -1.933776    2.974895    0.173955
C      -1.504288    1.514061    0.065284
C      -2.124984    0.707565    1.225058
H      -1.828155    1.154891    2.178542
H      -3.216764    0.776670    1.157057
H       0.388871    1.870085    1.088767
C      -2.690696    5.701790    0.450543
B      -3.085840    7.204453    0.637293
C      -1.177290   -1.761153   -3.608260
H      -0.106821   -1.774811   -3.450188
C      -3.404400   -1.227660   -2.918684
H      -4.100416   -0.813905   -2.197106
C      -1.683879   -2.302316   -4.787252
H      -0.971845   -2.711984   -5.499705
C      -3.903284   -1.765935   -4.094465
H      -4.972108   -1.764040   -4.278043
O      -2.911306   -3.548508   -7.338832
O      -4.997501   -2.824121   -6.574037
H      -1.975667   -3.611652   -7.140607
C      -2.029056   -1.211856   -2.648633
C      -1.522346   -0.608845   -1.340962
C      -1.948298    0.872037   -1.258212
H      -3.036325    0.942920   -1.350464
H      -1.512224    1.411816   -2.106607
C      -2.135054   -1.373630   -0.150818
H      -3.228147   -1.348561   -0.199838
C      -3.051843   -2.319587   -5.059455
B      -3.652709   -2.922428   -6.372703
C      -3.123031   -1.018111    3.299379
H      -3.393690    0.028680    3.253667
C      -1.963191   -2.935002    2.462547
H      -1.308279   -3.405389    1.737239
C      -3.641790   -1.796202    4.331393
H      -4.295385   -1.308077    5.050407
C      -2.480515   -3.704521    3.492760
H      -2.223955   -4.755923    3.562313
O      -4.813738   -3.627380    6.531895
O      -3.478060   -5.345493    5.679942
H      -5.103513   -2.721074    6.416375
C      -2.272014   -1.573066    2.342242
C      -1.681888   -0.763378    1.190558
C      -0.141571   -0.805934    1.265997
H       0.194485   -1.847096    1.251392
H       0.176869   -0.372997    2.221237
H      -1.836853   -2.424766   -0.214339
C      -3.337010   -3.151870    4.453882
B      -3.905961   -4.053570    5.599387
H       8.043407    0.368642   -0.929399
H      -3.080541    8.725513    1.842698
H      -3.892975   -5.818021    6.407199
H      -5.269058   -3.231772   -7.401329
O       9.799459    0.322112   -0.903241
N      10.149957   -0.925930    0.965485
H       9.148497   -0.919931    1.138284
H      10.756454   -1.038298    1.760976
C      10.567676   -0.167733   -0.086504
N      11.926444    0.024074   -0.181631
H      12.224136    0.418190   -1.060428
H      12.544113   -0.660665    0.223988

94
1-DMF interaction syn-OH
1       -6.070829000     -2.129659000      5.984980000
1       -3.845258000     -3.534240000      8.017862000
1        6.541802000     -0.310620000      1.755681000
1        7.730578000     -1.816902000     -1.027171000
6       -1.774535000     -0.550747000      1.335392000
6        0.038100000      1.282877000     -0.124878000
1        0.519750000      1.808964000      0.705270000
6       -0.259632000     -0.794473000      1.252533000
1       -0.044847000     -1.868089000      1.300292000
1        0.231465000     -0.325560000      2.110561000
8        7.037243000     -0.643163000      1.005089000
6        0.335990000     -0.227728000     -0.053002000
6        1.846732000     -0.449256000     -0.064959000
8        6.776202000     -1.637933000     -1.114155000
6        2.634571000      0.104936000      0.951847000
1        2.170495000      0.688992000      1.739088000
6       -2.025570000      0.968771000      1.241672000
1       -3.100021000      1.165292000      1.306754000
1       -1.551659000      1.457982000      2.100323000
6        2.499467000     -1.182324000     -1.058479000
1        1.937400000     -1.628051000     -1.869053000
6       -2.441948000     -1.243709000      0.130830000
1       -3.525819000     -1.092742000      0.152858000
8       -5.528998000     -2.552147000      6.653196000
6       -2.377481000     -1.089473000      2.630367000
6       -2.209909000     -2.216821000      4.774282000
1       -1.598322000     -2.716409000      5.517656000
6        4.010143000     -0.073921000      0.972067000
1        4.568485000      0.390043000      1.782107000
6        3.880526000     -1.356034000     -1.033955000
1        4.364895000     -1.927658000     -1.818130000
6       -3.750431000     -0.943160000      2.867334000
1       -4.376930000     -0.449625000      2.132601000
6       -4.333264000     -1.422486000      4.030739000
1       -5.403392000     -1.278396000      4.158589000
6        4.668820000     -0.811609000     -0.018296000
6       -3.577681000     -2.071517000      5.014044000
6       -1.619857000     -1.737582000      3.608237000
1       -0.555483000     -1.878960000      3.472127000
8       -3.369799000     -3.224931000      7.241607000
5        6.222550000     -1.044086000     -0.036611000
5       -4.198252000     -2.627222000      6.338916000
1       -3.805389000     -5.465389000     -5.216952000
1       -5.472598000     -3.481940000     -7.301546000
1       -1.582656000      7.657877000     -2.363405000
1       -3.203439000      8.952884000      0.235718000
6       -1.889613000     -0.694166000     -1.199515000
1        0.466704000      1.683668000     -1.048772000
6       -2.160059000      0.817652000     -1.245458000
1       -3.237971000      1.011647000     -1.204751000
1       -1.791236000      1.224068000     -2.192065000
8       -2.043597000      8.144584000     -1.678406000
6       -1.479070000      1.551173000     -0.071135000
6       -1.735747000      3.051434000     -0.189333000
8       -3.093245000      8.012995000      0.405324000
6       -1.303421000      3.738721000     -1.330988000
1       -0.788810000      3.204234000     -2.121792000
6       -0.362666000     -0.913328000     -1.237514000
1       -0.147175000     -1.985811000     -1.214576000
1        0.025721000     -0.522936000     -2.185032000
6       -2.388381000      3.790619000      0.799586000
1       -2.739552000      3.307862000      1.702371000
1       -2.268051000     -2.321923000      0.202544000
8       -4.310946000     -5.001443000     -5.886098000
6       -2.541132000     -1.434192000     -2.365133000
6       -3.879212000     -1.503639000     -4.389974000
1       -4.464045000     -0.978595000     -5.137317000
6       -1.518662000      5.101182000     -1.473303000
1       -1.160835000      5.578972000     -2.382125000
6       -2.601899000      5.158161000      0.651724000
1       -3.112245000      5.708165000      1.434848000
6       -2.386439000     -2.822133000     -2.475496000
1       -1.807357000     -3.362776000     -1.735083000
6       -2.964521000     -3.528100000     -3.519673000
1       -2.808329000     -4.603615000     -3.552496000
6       -2.173933000      5.845651000     -0.485623000
6       -3.725444000     -2.886663000     -4.503813000
6       -3.300995000     -0.790169000     -3.343948000
1       -3.453234000      0.280623000     -3.302973000
8       -5.102969000     -2.925569000     -6.610076000
5       -2.435573000      7.383589000     -0.609429000
5       -4.393217000     -3.647695000     -5.697221000
8        9.495073000     -1.982096000     -0.614789000
7        9.884274000      0.157078000      0.076577000
6        9.945534000     -1.182446000      0.189389000
1       10.477612000     -1.513859000      1.094060000
6        9.168324000      0.768744000     -1.028049000
1        9.712031000      1.654397000     -1.362651000
1        8.160654000      1.058311000     -0.715469000
1        9.096280000      0.055518000     -1.846239000
6       10.235173000      1.018545000      1.185864000
1       10.880019000      1.831040000      0.843380000
1       10.767431000      0.444722000      1.944408000
1        9.333719000      1.446907000      1.635355000

94
1-DMF interaction anti-OH
1       -3.592167000     -5.494210000      5.243652000
1       -1.124713000     -7.699712000      4.928746000
1        6.527375000     -0.500160000     -2.424361000
1        6.012026000     -0.432687000     -5.724643000
6       -1.226521000     -1.253891000      0.890948000
6        0.230058000      1.181582000      0.039649000
1        1.107195000      1.142816000      0.692920000
6        0.033272000     -1.320428000      0.013552000
1       -0.002359000     -2.203032000     -0.635210000
1        0.916805000     -1.420693000      0.650937000
8        6.486278000     -0.488526000     -3.396207000
6        0.178613000     -0.062884000     -0.868404000
6        1.468089000     -0.153066000     -1.681686000
8        5.146087000     -0.375837000     -5.311872000
6        2.697382000     -0.258930000     -1.018677000
1        2.727028000     -0.277603000      0.065516000
6       -1.139297000      0.013307000      1.767187000
1       -2.024669000      0.075654000      2.407281000
1       -0.266254000     -0.072329000      2.424151000
6        1.487765000     -0.128192000     -3.077801000
1        0.565755000     -0.044626000     -3.638888000
6       -2.454431000     -1.139263000     -0.034192000
1       -3.376043000     -1.088553000      0.554193000
8       -2.941148000     -6.197642000      5.248081000
6       -1.376824000     -2.482490000      1.784588000
6       -0.640498000     -4.643276000      2.611545000
1        0.083548000     -5.450430000      2.589596000
6        3.892671000     -0.337630000     -1.719281000
1        4.818657000     -0.416115000     -1.157245000
6        2.688224000     -0.207858000     -3.778785000
1        2.676773000     -0.186484000     -4.863238000
6       -2.473854000     -2.577297000      2.650912000
1       -3.208574000     -1.780422000      2.682726000
6       -2.644657000     -3.678910000      3.475508000
1       -3.514964000     -3.694686000      4.127181000
6        3.914285000     -0.313924000     -3.119468000
6       -1.732138000     -4.740292000      3.476758000
6       -0.464320000     -3.539660000      1.781622000
1        0.398515000     -3.516030000      1.128631000
8       -0.932516000     -6.967991000      4.335549000
5        5.244719000     -0.397981000     -3.945553000
5       -1.891647000     -6.000452000      4.390151000
1       -6.724404000     -1.452182000     -5.510629000
1       -8.607259000      1.258746000     -5.112222000
1       -0.669356000      7.555788000      2.664991000
1       -0.742594000      6.985261000      5.939197000
6       -2.361484000      0.116833000     -0.923241000
1        0.339020000      2.071494000     -0.588119000
6       -2.274840000      1.348577000     -0.008583000
1       -3.173628000      1.423149000      0.614323000
1       -2.227040000      2.253471000     -0.621935000
8       -0.680489000      7.521103000      3.622776000
6       -1.037497000      1.285168000      0.910931000
6       -0.969552000      2.550967000      1.761442000
8       -0.788693000      6.132003000      5.498679000
6       -0.876706000      3.800305000      1.134251000
1       -0.851470000      3.861323000      0.051942000
6       -1.067585000      0.044565000     -1.760873000
1       -1.111835000     -0.822124000     -2.427208000
1       -1.005552000      0.938101000     -2.392333000
6       -0.990547000      2.530759000      3.157730000
1       -1.057435000      1.591156000      3.690753000
1       -2.517787000     -2.041535000     -0.650530000
8       -7.342648000     -0.720052000     -5.490466000
6       -3.571062000      0.171513000     -1.853001000
6       -5.580430000      1.233195000     -2.708432000
1       -6.278129000      2.063076000     -2.680974000
6       -0.812170000      4.971795000      1.873209000
1       -0.740443000      5.910866000      1.329756000
6       -0.924909000      3.709710000      3.894883000
1       -0.943259000      3.665530000      4.978389000
6       -3.792514000     -0.872123000     -2.761027000
1       -3.106120000     -1.710688000     -2.798899000
6       -4.880859000     -0.857634000     -3.620189000
1       -4.999374000     -1.695764000     -4.302684000
6       -0.835446000      4.956470000      3.272685000
6       -5.802522000      0.195771000     -3.616075000
6       -4.489181000      1.223867000     -1.844314000
1       -4.365220000      2.053301000     -1.160186000
8       -7.879966000      1.320494000     -4.486526000
5       -0.765043000      6.255982000      4.140963000
5       -7.041597000      0.248451000     -4.569987000
6        8.431717000     -0.263680000     -0.916929000
1        8.863103000     -0.188077000     -1.926957000
6       10.749423000      0.052729000     -0.216319000
1       11.343421000     -0.766947000      0.196354000
1       10.907165000      0.092723000     -1.293788000
1       11.093431000      0.991829000      0.224971000
6        8.945729000     -0.226884000      1.460003000
1        9.459002000     -1.057802000      1.950650000
1        9.205302000      0.702323000      1.973699000
1        7.870735000     -0.382440000      1.508471000
8        7.233265000     -0.434116000     -0.748053000
7        9.342567000     -0.151367000      0.065246000

164
1-DMSO C-H...C(p) dimer 
6       -5.278800000     -0.000055000     -0.000040000
1       -5.922600000      0.757860000     -0.451216000
6       -3.559100000     -1.716720000     -0.413149000
1       -2.963700000     -2.228393000     -1.172204000
1       -4.202800000     -2.455437000      0.068907000
6       -4.426000000     -0.645529000     -1.085026000
6       -5.370400000     -1.262417000     -2.111797000
6       -5.433900000     -2.605372000     -2.424464000
1       -4.731600000     -3.280473000     -1.951210000
6       -6.357100000     -3.124380000     -3.322182000
1       -6.382800000     -4.194159000     -3.488986000
6       -7.280400000     -2.292429000     -4.030999000
6       -7.167600000     -0.966896000     -3.707848000
1       -7.844700000     -0.278804000     -4.198759000
6       -6.265500000     -0.426097000     -2.817486000
1       -6.244600000      0.644427000     -2.654758000
5       -8.252999000     -2.934733000     -5.015352000
8       -8.136699000     -4.234863000     -5.369365000
1       -8.811254000     -4.495459000     -6.003072000
8       -9.260799000     -2.187354000     -5.635576000
1       -9.311610000     -1.281363000     -5.327522000
1       -5.922600000     -0.757840000      0.451317000
6       -3.559100000      1.716724000      0.413151000
1       -2.963701000      2.228398000      1.172207000
1       -4.202800000      2.455441000     -0.068905000
6       -4.426000000      0.645534000      1.085027000
6       -5.370401000      1.262421000      2.111798000
6       -5.433901000      2.605376000      2.424465000
1       -4.731601000      3.280477000      1.951212000
6       -6.357101000      3.124383000      3.322183000
1       -6.382801000      4.194163000      3.488987000
6       -7.280401000      2.292433000      4.031001000
6       -7.167601000      0.966900000      3.707849000
1       -7.844701000      0.278807000      4.198760000
6       -6.265501000      0.426101000      2.817487000
1       -6.244601000     -0.644423000      2.654759000
5       -8.253001000      2.934736000      5.015353000
8       -8.136701000      4.234866000      5.369366000
1       -8.811256000      4.495463000      6.003073000
8       -9.260801000      2.187358000      5.635577000
1       -9.311613000      1.281367000      5.327523000
6       -1.769000000     -0.000055000     -0.000040000
1       -1.125100000     -0.451314000     -0.757840000
6       -3.488700000     -0.413148000      1.716723000
1       -4.084100000     -1.172203000      2.228396000
1       -2.845001000      0.068908000      2.455440000
6       -2.621800000     -1.085024000      0.645533000
6       -1.677400000     -2.111795000      1.262420000
6       -1.613900000     -2.424462000      2.605375000
1       -2.316201000     -1.951209000      3.280476000
6       -0.690700000     -3.322180000      3.124383000
1       -0.665001000     -3.488984000      4.194162000
6        0.232600000     -4.030998000      2.292432000
6        0.119800000     -3.707846000      0.966899000
1        0.796900000     -4.198757000      0.278807000
6       -0.782300000     -2.817484000      0.426100000
1       -0.803200000     -2.654756000     -0.644424000
5        1.205200000     -5.015350000      2.934736000
8        1.088900000     -5.369363000      4.234866000
1        1.769252000     -5.996646000      4.497015000
8        2.213000000     -5.635574000      2.187358000
1        2.279216000     -5.320922000      1.284524000
1       -1.125200000      0.451203000      0.757761000
6       -3.488700000      0.413152000     -1.716721000
1       -4.084100000      1.172208000     -2.228394000
1       -2.845000000     -0.068904000     -2.455438000
6       -2.621800000      1.085029000     -0.645530000
6       -1.677400000      2.111800000     -1.262418000
6       -1.613900000      2.424467000     -2.605373000
1       -2.316200000      1.951213000     -3.280473000
6       -0.690700000      3.322185000     -3.124380000
1       -0.665000000      3.488989000     -4.194160000
6        0.232600000      4.031002000     -2.292429000
6        0.119800000      3.707851000     -0.966896000
1        0.796899000      4.198762000     -0.278804000
6       -0.782300000      2.817489000     -0.426098000
1       -0.803201000      2.654761000      0.644427000
5        1.205200000      5.015355000     -2.934733000
8        1.088900000      5.369368000     -4.234863000
1        1.769253000      5.996651000     -4.497012000
8        2.213000000      5.635579000     -2.187354000
1        2.279215000      5.320927000     -1.284520000
6        1.769000000     -0.000055000     -0.000039000
1        1.125200000      0.757861000     -0.451216000
6        3.488700000     -1.716719000     -0.413148000
1        4.084100000     -2.228393000     -1.172203000
1        2.845000000     -2.455436000      0.068908000
6        2.621800000     -0.645529000     -1.085025000
6        1.677400000     -1.262416000     -2.111796000
6        1.613900000     -2.605371000     -2.424463000
1        2.316200000     -3.280472000     -1.951209000
6        0.690700000     -3.124379000     -3.322181000
1        0.665000000     -4.194158000     -3.488985000
6       -0.232600000     -2.292428000     -4.030999000
6       -0.119800000     -0.966896000     -3.707847000
1       -0.796900000     -0.278803000     -4.198758000
6        0.782300000     -0.426096000     -2.817485000
1        0.803200000      0.644428000     -2.654757000
5       -1.205199000     -2.934732000     -5.015352000
8       -1.088899000     -4.234862000     -5.369364000
1       -1.769252000     -4.497011000     -5.996647000
8       -2.212999000     -2.187354000     -5.635575000
1       -2.279216000     -1.284520000     -5.320922000
1        1.125200000     -0.757839000      0.451317000
6        3.488700000      1.716724000      0.413152000
1        4.084099000      2.228398000      1.172207000
1        2.845000000      2.455442000     -0.068904000
6        2.621800000      0.645534000      1.085028000
6        1.677399000      1.262422000      2.111799000
6        1.613899000      2.605376000      2.424466000
1        2.316199000      3.280477000      1.951213000
6        0.690699000      3.124384000      3.322184000
1        0.664999000      4.194163000      3.488988000
6       -0.232601000      2.292433000      4.031001000
6       -0.119801000      0.966900000      3.707850000
1       -0.796901000      0.278808000      4.198761000
6        0.782299000      0.426101000      2.817488000
1        0.803199000     -0.644423000      2.654760000
5       -1.205201000      2.934737000      5.015354000
8       -1.088901000      4.234867000      5.369367000
1       -1.769254000      4.497016000      5.996650000
8       -2.213001000      2.187358000      5.635578000
1       -2.279217000      1.284524000      5.320925000
6        5.278800000     -0.000055000     -0.000039000
1        5.922700000     -0.451313000     -0.757840000
6        3.559100000     -0.413148000      1.716724000
1        2.963700000     -1.172203000      2.228397000
1        4.202799000      0.068909000      2.455441000
6        4.426000000     -1.085024000      0.645533000
6        5.370400000     -2.111795000      1.262421000
6        5.433900000     -2.424461000      2.605376000
1        4.731599000     -1.951208000      3.280477000
6        6.357100000     -3.322179000      3.124384000
1        6.382799000     -3.488983000      4.194163000
6        7.280400000     -4.030997000      2.292433000
6        7.167600000     -3.707845000      0.966900000
1        7.844700000     -4.198756000      0.278808000
6        6.265500000     -2.817483000      0.426101000
1        6.244600000     -2.654756000     -0.644423000
5        8.253000000     -5.015350000      2.934737000
8        8.136700000     -5.369362000      4.234867000
1        8.811254000     -6.003069000      4.495464000
8        9.260800000     -5.635573000      2.187359000
1        9.311611000     -5.327519000      1.281367000
1        5.922600000      0.451204000      0.757762000
6        3.559100000      0.413153000     -1.716720000
1        2.963700000      1.172208000     -2.228393000
1        4.202800000     -0.068903000     -2.455437000
6        4.426000000      1.085029000     -0.645529000
6        5.370400000      2.111800000     -1.262417000
6        5.433900000      2.424467000     -2.605372000
1        4.731600000      1.951214000     -3.280473000
6        6.357100000      3.322185000     -3.124379000
1        6.382800000      3.488989000     -4.194159000
6        7.280400000      4.031003000     -2.292428000
6        7.167600000      3.707851000     -0.966896000
1        7.844699000      4.198762000     -0.278803000
6        6.265500000      2.817489000     -0.426097000
1        6.244599000      2.654761000      0.644427000
5        8.253000000      5.015356000     -2.934732000
8        8.136700000      5.369368000     -4.234862000
1        8.811254000      6.003076000     -4.495459000
8        9.260800000      5.635580000     -2.187354000
1        9.311611000      5.327526000     -1.281362000

164
1-DMSO-ACN C-H...C(p) dimer
6       -0.050700000      2.846700000      0.765600000
1       -1.068300000      2.476100000      0.774400000
6        2.191300000      2.815700000      1.614000000
1        2.940700000      2.422800000      2.290000000
8        3.281200000      5.994700000     -1.074300000
6        0.881800000      2.315300000      1.670100000
6        0.466200000      1.186200000      2.604800000
6       -0.692100000      1.633700000      3.516300000
1       -1.518900000      1.993900000      2.900500000
1       -0.357600000      2.459600000      4.147500000
6        2.544400000      3.808100000      0.705200000
1        3.565000000      4.169700000      0.682800000
6        1.601700000      4.352600000     -0.185300000
6        0.304200000      3.837400000     -0.139600000
1       -0.442500000      4.219100000     -0.824900000
8        1.194300000      6.025700000     -2.136700000
1        0.329825000      5.616505000     -2.198839000
6        0.000000000      0.000000000      1.742400000
1        0.822000000     -0.323000000      1.100100000
5        2.014800000      5.498100000     -1.179600000
1        3.458794000      6.676814000     -1.728695000
6        0.050700000     -2.846700000      0.765600000
1        1.068300000     -2.476100000      0.774400000
6       -2.191300000     -2.815700000      1.614000000
1       -2.940700000     -2.422800000      2.290000000
8       -3.281200000     -5.994700000     -1.074300000
6       -0.881800000     -2.315300000      1.670100000
6       -0.466200000     -1.186200000      2.604800000
6        0.692100000     -1.633700000      3.516300000
1        1.518900000     -1.993900000      2.900500000
1        0.357600000     -2.459600000      4.147500000
6       -2.544400000     -3.808100000      0.705200000
1       -3.565000000     -4.169700000      0.682800000
6       -1.601700000     -4.352600000     -0.185300000
6       -0.304200000     -3.837400000     -0.139600000
1        0.442500000     -4.219100000     -0.824900000
8       -1.194300000     -6.025700000     -2.136700000
1       -0.329825000     -5.616505000     -2.198839000
1       -0.822000000      0.323000000      1.100100000
5       -2.014800000     -5.498100000     -1.179600000
1       -3.458794000     -6.676814000     -1.728695000
6        2.846700000      0.050700000      6.251600000
1        2.476100000      1.068300000      6.242800000
6        2.815700000     -2.191300000      5.403200000
1        2.422800000     -2.940700000      4.727200000
8        5.994700000     -3.281200000      8.091500000
6        2.315300000     -0.881800000      5.347100000
6        1.186200000     -0.466200000      4.412400000
6        1.633700000      0.692100000      3.500900000
1        1.993900000      1.518900000      4.116700000
1        2.459600000      0.357600000      2.869700000
6        3.808100000     -2.544400000      6.312000000
1        4.169700000     -3.565000000      6.334400000
6        4.352600000     -1.601700000      7.202500000
6        3.837400000     -0.304200000      7.156800000
1        4.219100000      0.442500000      7.842100000
8        6.025700000     -1.194300000      9.153900000
1        5.625848000     -0.324431000      9.197962000
6        0.000000000      0.000000000      5.274800000
1       -0.323000000     -0.822000000      5.917100000
5        5.498100000     -2.014800000      8.196800000
1        6.685246000     -3.456130000      8.737324000
6       -2.846700000     -0.050700000      6.251600000
1       -2.476100000     -1.068300000      6.242800000
6       -2.815700000      2.191300000      5.403200000
1       -2.422800000      2.940700000      4.727200000
8       -5.994700000      3.281200000      8.091500000
6       -2.315300000      0.881800000      5.347100000
6       -1.186200000      0.466200000      4.412400000
6       -1.633700000     -0.692100000      3.500900000
1       -1.993900000     -1.518900000      4.116700000
1       -2.459600000     -0.357600000      2.869700000
6       -3.808100000      2.544400000      6.312000000
1       -4.169700000      3.565000000      6.334400000
6       -4.352600000      1.601700000      7.202500000
6       -3.837400000      0.304200000      7.156800000
1       -4.219100000     -0.442500000      7.842100000
8       -6.025700000      1.194300000      9.153900000
1       -5.625848000      0.324431000      9.197962000
1        0.323000000      0.822000000      5.917100000
5       -5.498100000      2.014800000      8.196800000
1       -6.685246000      3.456130000      8.737324000
6        2.846700000      0.050700000     -0.765600000
1        2.476100000      1.068300000     -0.774400000
6        2.815700000     -2.191300000     -1.614000000
1        2.422800000     -2.940700000     -2.290000000
8        5.994700000     -3.281200000      1.074300000
6        2.315300000     -0.881800000     -1.670100000
6        1.186200000     -0.466200000     -2.604800000
6        1.633700000      0.692100000     -3.516300000
1        1.993900000      1.518900000     -2.900500000
1        2.459600000      0.357600000     -4.147500000
6        3.808100000     -2.544400000     -0.705200000
1        4.169700000     -3.565000000     -0.682800000
6        4.352600000     -1.601700000      0.185300000
6        3.837400000     -0.304200000      0.139600000
1        4.219100000      0.442500000      0.824900000
8        6.025700000     -1.194300000      2.136700000
1        5.616505000     -0.329825000      2.198839000
6        0.000000000      0.000000000     -1.742400000
1       -0.323000000     -0.822000000     -1.100100000
5        5.498100000     -2.014800000      1.179600000
1        6.676814000     -3.458794000      1.728695000
6       -2.846700000     -0.050700000     -0.765600000
1       -2.476100000     -1.068300000     -0.774400000
6       -2.815700000      2.191300000     -1.614000000
1       -2.422800000      2.940700000     -2.290000000
8       -5.994700000      3.281200000      1.074300000
6       -2.315300000      0.881800000     -1.670100000
6       -1.186200000      0.466200000     -2.604800000
6       -1.633700000     -0.692100000     -3.516300000
1       -1.993900000     -1.518900000     -2.900500000
1       -2.459600000     -0.357600000     -4.147500000
6       -3.808100000      2.544400000     -0.705200000
1       -4.169700000      3.565000000     -0.682800000
6       -4.352600000      1.601700000      0.185300000
6       -3.837400000      0.304200000      0.139600000
1       -4.219100000     -0.442500000      0.824900000
8       -6.025700000      1.194300000      2.136700000
1       -5.616505000      0.329825000      2.198839000
1        0.323000000      0.822000000     -1.100100000
5       -5.498100000      2.014800000      1.179600000
1       -6.676814000      3.458794000      1.728695000
6        0.050700000     -2.846700000     -6.251600000
1        1.068300000     -2.476100000     -6.242800000
6       -2.191300000     -2.815700000     -5.403200000
1       -2.940700000     -2.422800000     -4.727200000
8       -3.281200000     -5.994700000     -8.091500000
6       -0.881800000     -2.315300000     -5.347100000
6       -0.466200000     -1.186200000     -4.412400000
6        0.692100000     -1.633700000     -3.500900000
1        1.518900000     -1.993900000     -4.116700000
1        0.357600000     -2.459600000     -2.869700000
6       -2.544400000     -3.808100000     -6.312000000
1       -3.565000000     -4.169700000     -6.334400000
6       -1.601700000     -4.352600000     -7.202500000
6       -0.304200000     -3.837400000     -7.156800000
1        0.442500000     -4.219100000     -7.842100000
8       -1.194300000     -6.025700000     -9.153900000
1       -0.324431000     -5.625848000     -9.197962000
6        0.000000000      0.000000000     -5.274800000
1       -0.822000000      0.323000000     -5.917100000
5       -2.014800000     -5.498100000     -8.196800000
1       -3.456130000     -6.685246000     -8.737324000
6       -0.050700000      2.846700000     -6.251600000
1       -1.068300000      2.476100000     -6.242800000
6        2.191300000      2.815700000     -5.403200000
1        2.940700000      2.422800000     -4.727200000
8        3.281200000      5.994700000     -8.091500000
6        0.881800000      2.315300000     -5.347100000
6        0.466200000      1.186200000     -4.412400000
6       -0.692100000      1.633700000     -3.500900000
1       -1.518900000      1.993900000     -4.116700000
1       -0.357600000      2.459600000     -2.869700000
6        2.544400000      3.808100000     -6.312000000
1        3.565000000      4.169700000     -6.334400000
6        1.601700000      4.352600000     -7.202500000
6        0.304200000      3.837400000     -7.156800000
1       -0.442500000      4.219100000     -7.842100000
8        1.194300000      6.025700000     -9.153900000
1        0.324431000      5.625848000     -9.197962000
1        0.822000000     -0.323000000     -5.917100000
5        2.014800000      5.498100000     -8.196800000
1        3.456130000      6.685246000     -8.737324000

164
1-A C-H...C(p) dimer
5       -8.427890000      3.311344000     -4.578867000
8       -8.122902000      4.563728000     -5.048621000
1       -8.847302000      5.047453000     -5.450468000
6       -3.521708000     -0.330985000     -1.750784000
1       -2.887853000      0.170082000     -2.485417000
1       -4.140218000     -1.059958000     -2.278583000
6       -5.294842000     -0.009635000     -0.010420000
1       -5.938692000      0.720860000      0.483958000
6       -4.427370000      0.706786000     -1.066178000
6       -5.380973000      1.356702000     -2.070235000
6       -5.466184000      2.743734000     -2.246093000
1       -4.785468000      3.390967000     -1.706912000
6       -6.408004000      3.304080000     -3.097754000
1       -6.440807000      4.381272000     -3.205128000
6       -7.313197000      2.526409000     -3.819516000
6       -7.223680000      1.133875000     -3.642016000
1       -7.907140000      0.488502000     -4.179807000
6       -6.285521000      0.565947000     -2.798148000
1       -6.247867000     -0.511616000     -2.696541000
8       -9.570998000     -2.774097000      5.036941000
1       -9.750869000     -1.895310000      4.697180000
5       -8.430301000     -3.339939000      4.549773000
8       -8.123088000     -4.591437000      5.020111000
1       -8.846854000     -4.964073000      5.531765000
6       -3.527383000      0.316925000      1.734833000
1       -2.894041000     -0.182248000      2.471083000
1       -4.149470000      1.043968000      2.260931000
1       -5.935190000     -0.742048000     -0.506439000
6       -4.428118000     -0.723612000      1.047761000
6       -5.382511000     -1.376228000      2.049159000
6       -5.464099000     -2.763604000      2.224770000
1       -4.780018000     -3.408745000      1.687555000
6       -6.406519000     -3.326759000      3.074037000
1       -6.436472000     -4.404018000      3.181170000
6       -7.316039000     -2.551747000      3.793245000
6       -7.230156000     -1.158880000      3.615979000
1       -7.916933000     -0.515504000      4.151881000
6       -6.291359000     -0.588271000      2.774694000
1       -6.256613000      0.489398000      2.673185000
8        2.493745000      5.054929000      2.758254000
1        2.715227000      4.688107000      1.899697000
5        1.354501000      4.564536000      3.324239000
8        1.046113000      5.034004000      4.575774000
1        1.772443000      5.542659000      4.948377000
6       -3.540882000      1.735720000     -0.332013000
1       -4.176244000      2.470273000      0.167259000
1       -2.920376000      2.263673000     -1.059112000
6       -1.768449000     -0.004425000     -0.005648000
1       -1.126709000     -0.498725000      0.726665000
6       -2.638077000      1.051202000      0.708414000
6       -1.686441000      2.055397000      1.360932000
6       -1.605179000      2.231241000      2.748297000
1       -2.287657000      1.691996000      3.393501000
6       -0.665097000      3.083076000      3.311312000
1       -0.635314000      3.190394000      4.388589000
6        0.242287000      3.804854000      2.536186000
6        0.156735000      3.627342000      1.143330000
1        0.841912000      4.165283000      0.499890000
6       -0.779748000      2.783402000      0.572839000
1       -0.814340000      2.681793000     -0.504826000
8        2.516140000     -5.051273000     -2.757905000
1        2.733660000     -4.684487000     -1.898328000
5        1.376989000     -4.564245000     -3.326974000
8        1.073378000     -5.034596000     -4.579435000
1        1.801889000     -5.541815000     -4.949722000
6       -3.536609000     -1.749898000      0.315904000
1       -4.168445000     -2.486226000     -0.185061000
1       -2.916518000     -2.275845000      1.044823000
1       -1.126092000      0.491674000     -0.736244000
6       -2.633018000     -1.062733000     -0.721980000
6       -1.676657000     -2.063991000     -1.371991000
6       -1.591120000     -2.239610000     -2.759033000
1       -2.273439000     -1.702457000     -3.406204000
6       -0.647005000     -3.088759000     -3.319520000
1       -0.613989000     -3.195886000     -4.396690000
6        0.260406000     -3.807856000     -2.541938000
6        0.170560000     -3.630582000     -1.149417000
1        0.855579000     -4.166401000     -0.504100000
6       -0.769954000     -2.789436000     -0.581368000
1       -0.807762000     -2.687934000      0.496199000
8       -9.644199000      2.709554000     -4.756878000
1      -10.294235000      3.208182000     -5.256407000
5       -1.363315000     -3.329500000      4.559338000
8       -1.056102000     -4.580997000      5.029676000
1       -1.784183000     -4.953766000      5.535735000
6        3.539603000      0.327365000      1.744398000
1        4.172945000     -0.171809000      2.480648000
1        2.917516000      1.054407000      2.270496000
6        1.772144000      0.000805000     -0.000855000
1        1.131796000     -0.731608000     -0.496874000
6        2.638868000     -0.713173000      1.057325000
6        1.684475000     -1.365789000      2.058724000
6        1.602887000     -2.753165000      2.234335000
1        2.286968000     -3.398305000      1.697120000
6        0.660467000     -3.316320000      3.083602000
1        0.630514000     -4.393578000      3.190735000
6       -0.249053000     -2.541307000      3.802810000
6       -0.163171000     -1.148440000      3.625544000
1       -0.849948000     -0.505064000      4.161446000
6        0.775627000     -0.577831000      2.784259000
1        0.810373000      0.499838000      2.682750000
8       -2.498483000      2.752522000     -5.059709000
1       -2.725513000      1.898243000     -4.686125000
5       -1.360785000      3.321731000     -4.569457000
8       -1.055999000      4.574230000     -5.038945000
1       -1.784301000      4.944140000     -5.546668000
6        3.545278000     -0.320545000     -1.741219000
1        4.179133000      0.180521000     -2.475852000
1        2.926768000     -1.049519000     -2.269018000
1        1.128294000      0.731300000      0.493522000
6        2.639616000      0.717226000     -1.056613000
6        1.686013000      1.367142000     -2.060670000
6        1.600802000      2.754174000     -2.236528000
1        2.281517000      3.401407000     -1.697347000
6        0.659025000      3.314524000     -3.088248000
1        0.626179000      4.391712000     -3.195564000
6       -0.246251000      2.536831000     -3.809912000
6       -0.156734000      1.144321000     -3.632387000
1       -0.840154000      0.498942000     -4.170242000
6        0.781465000      0.576387000     -2.788583000
1        0.819119000     -0.501176000     -2.686976000
8        9.583126000     -5.040833000     -2.748340000
1        9.759433000     -4.703494000     -1.867931000
5        8.443974000     -4.553805000     -3.317409000
8        8.140364000     -5.024156000     -4.569870000
1        8.864558000     -5.536982000     -4.940082000
6        3.530377000     -1.739458000      0.325469000
1        2.898541000     -2.475786000     -0.175496000
1        4.150468000     -2.265405000      1.054388000
6        5.298537000      0.006015000      0.003917000
1        5.940894000      0.502114000     -0.726679000
6        4.433968000     -1.052294000     -0.712415000
6        5.390329000     -2.053551000     -1.362426000
6        5.475866000     -2.229170000     -2.749469000
1        4.793547000     -1.692017000     -3.396639000
6        6.419981000     -3.078320000     -3.309955000
1        6.452997000     -3.185446000     -4.387125000
6        7.327392000     -3.797416000     -2.532373000
6        7.237546000     -3.620142000     -1.139852000
1        7.922565000     -4.155961000     -0.494535000
6        6.297032000     -2.778996000     -0.571803000
1        6.259224000     -2.677494000      0.505764000
8        9.560730000      5.065369000      2.767819000
1        9.740596000      4.728232000      1.888051000
5        8.421487000      4.574975000      3.333804000
8        8.113099000      5.044444000      4.585339000
1        8.834914000      5.559067000      4.957697000
6        3.526104000      1.746159000     -0.322448000
1        2.890742000      2.480713000      0.176824000
1        4.146610000      2.274113000     -1.049547000
1        5.940277000     -0.488285000      0.736230000
6        4.428909000      1.061642000      0.717979000
6        5.380544000      2.065837000      1.370496000
6        5.461807000      2.241681000      2.757862000
1        4.779329000      1.702436000      3.403066000
6        6.401889000      3.093516000      3.320877000
1        6.431672000      3.200833000      4.398154000
6        7.309273000      3.815294000      2.545751000
6        7.223720000      3.637782000      1.152895000
1        7.908898000      4.175723000      0.509455000
6        6.287237000      2.793842000      0.582404000
1        6.252646000      2.692233000     -0.495261000
8       -2.504012000     -2.763657000      5.046506000
1       -2.727281000     -1.906705000      4.676967000

164
1-Diox C-H...C(p) dimer
8       -1.720936000      4.009107000      5.104328000
1       -1.185067000      4.639296000      4.620523000
6        3.467023000     -1.704405000     -0.466938000
1        4.101906000     -2.151788000     -1.234645000
1        2.847390000     -2.496126000     -0.040749000
6        2.568107000      0.655072000      1.111033000
6        5.206705000      0.000820000      0.004267000
1        5.847886000     -0.440566000     -0.761628000
8       -2.199321000      1.943432000      5.748712000
1       -2.354718000      1.079114000      5.393316000
6        4.348338000     -1.097269000      0.636677000
6        1.736706000      0.000039000      0.002541000
1        1.091858000      0.758639000     -0.446059000
6        1.619858000      1.201094000      2.168922000
6        3.455161000     -0.454418000      1.706016000
1        4.082874000     -0.031113000      2.492920000
1        2.821609000     -1.221022000      2.156889000
6        5.206608000     -2.172184000      1.287719000
6        0.769323000      0.332664000      2.833177000
1        0.832558000     -0.731356000      2.641096000
6        1.519698000      2.570536000      2.472940000
1        2.189373000      3.279512000      2.001902000
6       -0.152533000      0.806835000      3.735277000
1       -0.786927000      0.094039000      4.247537000
6        4.694558000     -3.268048000      1.905785000
1        3.625678000     -3.434020000      1.850089000
6        0.568950000      3.014734000      3.374609000
1        0.508708000      4.075997000      3.581857000
6       -0.313180000      2.164368000      4.022082000
6        7.329708000     -2.965837000      2.146265000
1        8.396619000     -2.817857000      2.259186000
5        7.854377000     -4.875221000      3.676059000
5       -1.374180000      2.717203000      4.973493000
6        5.447791000     -4.181458000      2.605768000
1        4.968613000     -5.033709000      3.071537000
8        8.953824000     -4.336236000      4.142614000
1        9.519216000     -4.892031000      4.681397000
6        6.794265000     -4.021566000      2.711493000
6        6.621162000     -2.037015000      1.415953000
1        7.135211000     -1.209697000      0.942431000
8        7.439791000     -6.100265000      4.002705000
1        7.977758000     -6.605831000      4.616043000
8       -1.714071000     -4.010557000     -5.102800000
1       -1.303717000     -4.612519000     -4.480547000
6        3.465788000      1.705287000      0.473602000
1        4.099705000      2.152817000      1.241915000
1        2.846222000      2.496729000      0.046797000
6        2.569504000     -0.654594000     -1.105263000
1        5.846925000      0.442438000      0.770717000
8       -2.100472000     -1.930319000     -5.840692000
1       -1.853364000     -1.004687000     -5.839424000
6        4.348473000      1.098548000     -0.629136000
1        1.091754000     -0.758826000      0.450360000
6        1.622554000     -1.201125000     -2.164036000
6        3.456650000      0.455214000     -1.699306000
1        4.085336000      0.032273000     -2.485642000
1        2.823202000      1.221532000     -2.150809000
6        5.206907000      2.173768000     -1.279266000
6        0.772289000     -0.332996000     -2.829195000
1        0.834854000      0.731052000     -2.637051000
6        1.523313000     -2.570529000     -2.468211000
1        2.192738000     -3.279204000     -1.996507000
6       -0.148455000     -0.807581000     -3.732212000
1       -0.782660000     -0.095154000     -4.245046000
6        4.694978000      3.269482000     -1.897896000
1        3.625968000      3.434894000     -1.843213000
6        0.573662000     -3.015238000     -3.370768000
1        0.514104000     -4.076527000     -3.578076000
6       -0.308431000     -2.165145000     -4.018950000
6        7.330502000      2.968377000     -2.135701000
1        8.397591000      2.820877000     -2.247560000
5        7.855833000      4.877997000     -3.664972000
5       -1.367378000     -2.718506000     -4.972183000
6        5.448496000      4.183232000     -2.597134000
1        4.969398000      5.035268000     -3.063378000
8        8.955986000      4.339507000     -4.130433000
1        9.521902000      4.895663000     -4.668295000
6        6.795146000      4.023865000     -2.701461000
6        6.621648000      2.039293000     -1.406012000
1        7.135599000      1.212150000     -0.932060000
8        7.441019000      6.102937000     -3.992088000
1        7.979700000      6.608885000     -4.604485000
8        1.720079000     -5.103506000      4.012294000
1        1.310852000     -4.480597000      4.614416000
6       -3.462251000      0.469151000     -1.704961000
1       -4.096602000      1.237031000     -2.152802000
1       -2.842162000      0.042794000     -2.496234000
6       -2.565470000     -1.109065000      0.655165000
6       -5.203293000     -0.001524000     -0.000911000
1       -5.843946000      0.764546000     -0.442760000
8        2.107578000     -5.841122000      1.932163000
1        1.861053000     -5.840019000      1.006385000
6       -4.344305000     -0.634306000     -1.098405000
6       -1.733294000     -0.000742000      0.000815000
1       -1.088872000      0.447625000      0.759799000
6       -1.617903000     -2.167211000      1.201872000
6       -3.451884000     -1.703749000     -0.454884000
1       -4.080117000     -2.490539000     -0.032115000
1       -2.817901000     -2.154934000     -1.221055000
6       -5.201976000     -1.285032000     -2.173997000
6       -0.766922000     -2.831698000      0.334056000
1       -0.829336000     -2.639682000     -0.729952000
6       -1.518816000     -2.471257000      2.571385000
1       -2.188775000     -2.000037000      3.279878000
6        0.154345000     -3.734050000      0.808892000
1        0.789115000     -4.246565000      0.096612000
6       -4.689302000     -1.903236000     -3.269490000
1       -3.620286000     -1.847834000     -3.434693000
6       -0.568634000     -3.373185000      3.016270000
1       -0.509215000     -3.580393000      4.077658000
6        0.314158000     -4.020672000      2.166501000
6       -7.324735000     -2.143001000     -2.969184000
1       -8.391783000     -2.255574000     -2.821893000
5       -7.848441000     -3.672594000     -4.878864000
5        1.373645000     -4.973138000      2.720149000
6       -5.442065000     -2.603016000     -4.183445000
1       -4.962398000     -3.068997000     -5.035293000
8       -8.948404000     -4.138932000     -4.340617000
1       -9.513711000     -4.677324000     -4.896883000
6       -6.788683000     -2.708374000     -4.024526000
6       -6.616662000     -1.412825000     -2.039768000
1       -7.131180000     -0.939162000     -1.212822000
8       -7.433058000     -3.999410000     -6.103691000
1       -7.971070000     -4.612212000     -6.609861000
8        1.721770000      5.103602000     -4.007367000
1        1.312153000      4.481107000     -4.609576000
6       -3.463735000     -0.471389000      1.704731000
1       -4.098085000     -1.239555000      2.151942000
1       -2.844625000     -0.044753000      2.496621000
6       -2.565317000      1.107231000     -0.654502000
1       -5.844040000     -0.767939000      0.440219000
8        2.106868000      5.841390000     -1.926851000
1        1.859190000      5.840183000     -1.001363000
6       -4.345682000      0.631589000      1.097355000
1       -1.087915000     -0.448876000     -0.757609000
6       -1.617684000      2.165804000     -1.200266000
6       -3.453103000      1.701434000      0.454722000
1       -4.081270000      2.487941000      0.031328000
1       -2.820086000      2.152904000      1.221523000
6       -5.204663000      1.282359000      2.171815000
6       -0.767866000      2.830592000     -0.331547000
1       -0.831252000      2.638547000      0.732398000
6       -1.517371000      2.469895000     -2.569680000
1       -2.186413000      1.998373000     -3.278838000
6        0.153467000      3.733358000     -0.805467000
1        0.787297000      4.246159000     -0.092556000
6       -4.693448000      1.901808000      3.268732000
1       -3.624516000      1.843753000      3.432948000
6       -0.567154000      3.372250000     -3.013620000
1       -0.506772000      3.579485000     -4.074948000
6        0.314502000      4.020135000     -2.162972000
6       -7.328651000      2.138940000      2.965168000
1       -8.395602000      2.251115000      2.816758000
5       -7.854945000      3.668380000      4.874269000
5        1.374107000      4.972997000     -2.715510000
6       -5.447459000      2.599475000      4.181507000
1       -4.968788000      3.066000000      5.033626000
8       -8.954581000      4.134140000      4.334985000
1       -9.520675000      4.672550000      4.890430000
6       -6.793903000      2.704637000      4.020986000
6       -6.619324000      1.409084000      2.036457000
1       -7.132806000      0.935190000      1.208999000
8       -7.440928000      3.995301000      6.099566000
1       -7.978655000      4.609052000      6.604864000

164
1-DMF C-H...C(p) dimer
6        2.723804000      0.118555000     -1.268909000
6        3.617003000     -1.131601000     -1.366057000
1        2.989102000     -2.019578000     -1.465174000
1        4.244104000     -1.061782000     -2.257317000
6        4.513102000     -1.271649000     -0.117211000
6        5.387703000      0.000025000     -0.000027000
1        6.029202000     -0.079629000      0.880097000
6        3.624205000      1.358047000     -1.132229000
1        3.000406000      2.252315000     -1.072107000
1        4.255006000      1.445871000     -2.019211000
6        1.861303000      0.000028000     -0.000030000
1        1.218804000      0.879271000      0.081130000
6        1.794705000      0.267389000     -2.470093000
6        1.857005000     -0.578663000     -3.577742000
1        2.623405000     -1.342450000     -3.624929000
6        0.958107000     -0.456343000     -4.609619000
1        1.034807000     -1.126618000     -5.456861000
6       -0.059793000      0.514170000     -4.599544000
6       -0.107093000      1.363260000     -3.494802000
1       -0.875992000      2.124342000     -3.445495000
6        0.804006000      1.258090000     -2.461665000
1        0.751806000      1.951555000     -1.631426000
6        5.440701000     -2.473414000     -0.258318000
6        6.380502000     -2.528539000     -1.291885000
1        6.418103000     -1.721940000     -2.013606000
6        7.263001000     -3.587365000     -1.414152000
1        7.984901000     -3.593987000     -2.221479000
6        7.230099000     -4.663328000     -0.490678000
6        5.412099000     -3.529724000      0.653619000
1        4.698598000     -3.520156000      1.468298000
6        6.292398000     -4.591076000      0.521090000
1        6.244197000     -5.398567000      1.241136000
8       -2.130691000      1.433561000     -5.812494000
8       -0.909391000     -0.290018000     -6.792894000
8        9.114698000     -6.122528000     -1.485825000
8        7.931296000     -6.883677000      0.391867000
5       -1.076291000      0.579354000     -5.763649000
5        8.154098000     -5.913457000     -0.561867000
1       -2.230647000      2.006097000     -5.050526000
1       -1.591169000     -0.195935000     -7.464402000
1        9.220925000     -5.412355000     -2.120846000
1        8.525519000     -7.632547000      0.290183000
6        2.723802000     -0.118569000      1.268923000
6        3.617003000      1.131585000      1.366072000
1        2.989104000      2.019563000      1.465188000
1        4.244102000      1.061764000      2.257334000
6        4.513104000      1.271631000      0.117227000
1        6.029304000      0.079608000     -0.880078000
6        3.624201000     -1.358064000      1.132245000
1        3.000400000     -2.252330000      1.072121000
1        4.255000000     -1.445889000      2.019227000
1        1.218802000     -0.879283000     -0.081120000
6        1.794700000     -0.267402000      2.470105000
6        1.857000000      0.578650000      3.577754000
1        2.623401000      1.342436000      3.624943000
6        0.958099000      0.456332000      4.609630000
1        1.034799000      1.126607000      5.456872000
6       -0.059802000     -0.514179000      4.599553000
6       -0.107102000     -1.363269000      3.494811000
1       -0.876002000     -2.124350000      3.445502000
6        0.803999000     -1.258101000      2.461676000
1        0.751800000     -1.951566000      1.631437000
6        5.440705000      2.473394000      0.258337000
6        6.380504000      2.528518000      1.291905000
1        6.418103000      1.721991000      2.013695000
6        7.263005000      3.587342000      1.414173000
1        7.984904000      3.593962000      2.221501000
6        7.230107000      4.663373000      0.490627000
6        5.412107000      3.529705000     -0.653601000
1        4.698608000      3.520138000     -1.468281000
6        6.292408000      4.591055000     -0.521070000
1        6.244209000      5.398546000     -1.241116000
8       -2.130704000     -1.433566000      5.812499000
8       -0.909403000      0.290010000      6.792902000
8        9.114707000      6.122501000      1.485850000
8        7.931310000      6.883721000     -0.391917000
5       -1.076303000     -0.579361000      5.763656000
5        8.154108000      5.913432000      0.561891000
1       -2.230661000     -2.006100000      5.050530000
1       -1.591182000      0.195929000      7.464408000
1        9.220926000      5.412328000      2.120873000
1        8.525550000      7.632573000     -0.290199000
6       -4.439296000      0.118561000     -1.268915000
6       -3.546097000     -1.131594000     -1.366064000
1       -4.173998000     -2.019571000     -1.465181000
1       -2.918996000     -1.061775000     -2.257324000
6       -2.649998000     -1.271642000     -0.117217000
6       -1.775397000      0.000031000     -0.000033000
1       -1.133898000     -0.079622000      0.880091000
6       -3.538895000      1.358054000     -1.132236000
1       -4.162694000      2.252321000     -1.072113000
1       -2.908094000      1.445878000     -2.019217000
6       -5.301797000      0.000035000     -0.000037000
1       -5.944296000      0.879278000      0.081124000
6       -5.368395000      0.267396000     -2.470100000
6       -5.306095000     -0.578656000     -3.577748000
1       -4.539695000     -1.342443000     -3.624936000
6       -6.204993000     -0.456337000     -4.609626000
1       -6.128293000     -1.126611000     -5.456867000
6       -7.222893000      0.514177000     -4.599550000
6       -7.270193000      1.363267000     -3.494809000
1       -8.039092000      2.124349000     -3.445501000
6       -6.359094000      1.258097000     -2.461672000
1       -6.411294000      1.951562000     -1.631433000
6       -1.722399000     -2.473407000     -0.258325000
6       -0.782598000     -2.528533000     -1.291892000
1       -0.744997000     -1.721933000     -2.013612000
6        0.099901000     -3.587358000     -1.414158000
1        0.821801000     -3.593980000     -2.221485000
6        0.066999000     -4.663321000     -0.490684000
6       -1.751001000     -3.529717000      0.653613000
1       -2.464502000     -3.520149000      1.468291000
6       -0.870702000     -4.591069000      0.521084000
1       -0.918903000     -5.398560000      1.241130000
8       -9.293791000      1.433568000     -5.812500000
8       -8.072491000     -0.290011000     -6.792901000
8        1.951598000     -6.122521000     -1.485831000
8        0.768196000     -6.883670000      0.391861000
5       -8.239391000      0.579361000     -5.763655000
5        0.990998000     -5.913450000     -0.561874000
1       -9.374383000      2.017340000     -5.056965000
1       -8.750096000     -0.193167000     -7.467865000
1        2.073487000     -5.408101000     -2.113405000
1        1.370351000     -7.627175000      0.295656000
6       -4.439298000     -0.118562000      1.268916000
6       -3.546097000      1.131592000      1.366066000
1       -4.173996000      2.019570000      1.465182000
1       -2.918998000      1.061771000      2.257327000
6       -2.649996000      1.271638000      0.117221000
1       -1.133796000      0.079615000     -0.880084000
6       -3.538899000     -1.358057000      1.132238000
1       -4.162700000     -2.252323000      1.072115000
1       -2.908100000     -1.445882000      2.019220000
1       -5.944298000     -0.879276000     -0.081126000
6       -5.368400000     -0.267395000      2.470099000
6       -5.306100000      0.578657000      3.577748000
1       -4.539699000      1.342443000      3.624936000
6       -6.205001000      0.456339000      4.609624000
1       -6.128301000      1.126614000      5.456865000
6       -7.222902000     -0.514172000      4.599546000
6       -7.270202000     -1.363262000      3.494805000
1       -8.039102000     -2.124343000      3.445496000
6       -6.359101000     -1.258094000      2.461669000
1       -6.411300000     -1.951559000      1.631430000
6       -1.722395000      2.473401000      0.258330000
6       -0.782596000      2.528525000      1.291899000
1       -0.744997000      1.721998000      2.013689000
6        0.099905000      3.587349000      1.414167000
1        0.821804000      3.593969000      2.221495000
6        0.067007000      4.663380000      0.490620000
6       -1.750993000      3.529712000     -0.653607000
1       -2.464492000      3.520145000     -1.468287000
6       -0.870692000      4.591061000     -0.521077000
1       -0.918891000      5.398552000     -1.241122000
8       -9.293804000     -1.433559000      5.812493000
8       -8.072503000      0.290017000      6.792895000
8        1.951607000      6.122508000      1.485844000
8        0.768210000      6.883728000     -0.391923000
5       -8.239403000     -0.579354000      5.763649000
5        0.991008000      5.913439000      0.561884000
1       -9.374398000     -2.017328000      5.056956000
1       -8.750110000      0.193175000      7.467858000
1        2.073484000      5.408089000      2.113422000
1        1.370385000      7.627213000     -0.295688000

188
1'-Urea C-H...C(p) dimer
6       -0.080800000      3.507800000      5.547400000
1        0.731700000      3.728900000      4.866400000
6       -1.902600000      2.140200000      6.285200000
1       -2.523300000      1.261600000      6.160200000
6       -0.389600000      4.443700000      6.549400000
1        0.166700000      5.372000000      6.590800000
6       -2.196800000      3.039000000      7.263600000
1       -3.057400000      2.880500000      7.901700000
8       -1.233400000      6.480500000      8.672900000
6       -2.857900000      5.468600000     10.795700000
1       -3.598700000      4.939800000     11.371500000
1       -3.236000000      6.441400000     10.529900000
1       -1.957300000      5.578900000     11.376000000
8       -2.568600000      4.737900000      9.606500000
1       -0.679557000      6.677123000      7.916676000
6       -0.750000000      2.347100000      5.397200000
6       -0.379900000      1.212400000      4.451500000
6       -1.559900000      0.814700000      3.549200000
1       -2.423600000      0.568500000      4.170300000
1       -1.832300000      1.662300000      2.916900000
6        0.000000000      0.000000000      5.329500000
1       -0.843200000     -0.263900000      5.971200000
6       -1.356200000      4.223900000      7.456600000
5       -1.687600000      5.129100000      8.676500000
6        0.080800000     -3.507800000      5.547400000
1       -0.731700000     -3.728900000      4.866400000
6        1.902600000     -2.140200000      6.285200000
1        2.523300000     -1.261600000      6.160200000
6        0.389600000     -4.443700000      6.549400000
1       -0.166700000     -5.372000000      6.590800000
6        2.196800000     -3.039000000      7.263600000
1        3.057400000     -2.880500000      7.901700000
8        1.233400000     -6.480500000      8.672900000
6        2.857900000     -5.468600000     10.795700000
1        3.598700000     -4.939800000     11.371500000
1        3.236000000     -6.441400000     10.529900000
1        1.957300000     -5.578900000     11.376000000
8        2.568600000     -4.737900000      9.606500000
1        0.679557000     -6.677123000      7.916676000
6        0.750000000     -2.347100000      5.397200000
6        0.379900000     -1.212400000      4.451500000
6        1.559900000     -0.814700000      3.549200000
1        2.423600000     -0.568500000      4.170300000
1        1.832300000     -1.662300000      2.916900000
1        0.843200000      0.263900000      5.971200000
6        1.356200000     -4.223900000      7.456600000
5        1.687600000     -5.129100000      8.676500000
6       -3.507800000     -0.080800000      1.573800000
1       -3.728900000      0.731700000      2.254800000
6       -2.140200000     -1.902600000      0.836000000
1       -1.261600000     -2.523300000      0.961000000
6       -4.443700000     -0.389600000      0.571800000
1       -5.372000000      0.166700000      0.530400000
6       -3.039000000     -2.196800000     -0.142400000
1       -2.880500000     -3.057400000     -0.780500000
8       -6.480500000     -1.233400000     -1.551700000
6       -5.468600000     -2.857900000     -3.674500000
1       -4.939800000     -3.598700000     -4.250300000
1       -6.441400000     -3.236000000     -3.408700000
1       -5.578900000     -1.957300000     -4.254800000
8       -4.737900000     -2.568600000     -2.485300000
1       -6.678848000     -0.688218000     -0.789597000
6       -2.347100000     -0.750000000      1.724000000
6       -1.212400000     -0.379900000      2.669700000
6       -0.814700000     -1.559900000      3.572000000
1       -0.568500000     -2.423600000      2.950900000
1       -1.662300000     -1.832300000      4.204300000
6        0.000000000      0.000000000      1.791700000
1        0.263900000     -0.843200000      1.150000000
6       -4.223900000     -1.356200000     -0.335400000
5       -5.129100000     -1.687600000     -1.555300000
6        3.507800000      0.080800000      1.573800000
1        3.728900000     -0.731700000      2.254800000
6        2.140200000      1.902600000      0.836000000
1        1.261600000      2.523300000      0.961000000
6        4.443700000      0.389600000      0.571800000
1        5.372000000     -0.166700000      0.530400000
6        3.039000000      2.196800000     -0.142400000
1        2.880500000      3.057400000     -0.780500000
8        6.480500000      1.233400000     -1.551700000
6        5.468600000      2.857900000     -3.674500000
1        4.939800000      3.598700000     -4.250300000
1        6.441400000      3.236000000     -3.408700000
1        5.578900000      1.957300000     -4.254800000
8        4.737900000      2.568600000     -2.485300000
1        6.678848000      0.688218000     -0.789597000
6        2.347100000      0.750000000      1.724000000
6        1.212400000      0.379900000      2.669700000
6        0.814700000      1.559900000      3.572000000
1        0.568500000      2.423600000      2.950900000
1        1.662300000      1.832300000      4.204300000
1       -0.263900000      0.843200000      1.150000000
6        4.223900000      1.356200000     -0.335400000
5        5.129100000      1.687600000     -1.555300000
6       -0.080800000      3.507800000     -1.573800000
1        0.731700000      3.728900000     -2.254800000
6       -1.902600000      2.140200000     -0.836000000
1       -2.523300000      1.261600000     -0.961000000
6       -0.389600000      4.443700000     -0.571800000
1        0.166700000      5.372000000     -0.530400000
6       -2.196800000      3.039000000      0.142400000
1       -3.057400000      2.880500000      0.780500000
8       -1.233400000      6.480500000      1.551700000
6       -2.857900000      5.468600000      3.674500000
1       -3.598700000      4.939800000      4.250300000
1       -3.236000000      6.441400000      3.408700000
1       -1.957300000      5.578900000      4.254800000
8       -2.568600000      4.737900000      2.485300000
1       -0.688218000      6.678848000      0.789597000
6       -0.750000000      2.347100000     -1.724000000
6       -0.379900000      1.212400000     -2.669700000
6       -1.559900000      0.814700000     -3.572000000
1       -2.423600000      0.568500000     -2.950900000
1       -1.832300000      1.662300000     -4.204300000
6        0.000000000      0.000000000     -1.791700000
1       -0.843200000     -0.263900000     -1.150000000
6       -1.356200000      4.223900000      0.335400000
5       -1.687600000      5.129100000      1.555300000
6        0.080800000     -3.507800000     -1.573800000
1       -0.731700000     -3.728900000     -2.254800000
6        1.902600000     -2.140200000     -0.836000000
1        2.523300000     -1.261600000     -0.961000000
6        0.389600000     -4.443700000     -0.571800000
1       -0.166700000     -5.372000000     -0.530400000
6        2.196800000     -3.039000000      0.142400000
1        3.057400000     -2.880500000      0.780500000
8        1.233400000     -6.480500000      1.551700000
6        2.857900000     -5.468600000      3.674500000
1        3.598700000     -4.939800000      4.250300000
1        3.236000000     -6.441400000      3.408700000
1        1.957300000     -5.578900000      4.254800000
8        2.568600000     -4.737900000      2.485300000
1        0.688218000     -6.678848000      0.789597000
6        0.750000000     -2.347100000     -1.724000000
6        0.379900000     -1.212400000     -2.669700000
6        1.559900000     -0.814700000     -3.572000000
1        2.423600000     -0.568500000     -2.950900000
1        1.832300000     -1.662300000     -4.204300000
1        0.843200000      0.263900000     -1.150000000
6        1.356200000     -4.223900000      0.335400000
5        1.687600000     -5.129100000      1.555300000
6       -3.507800000     -0.080800000     -5.547400000
1       -3.728900000      0.731700000     -4.866400000
6       -2.140200000     -1.902600000     -6.285200000
1       -1.261600000     -2.523300000     -6.160200000
6       -4.443700000     -0.389600000     -6.549400000
1       -5.372000000      0.166700000     -6.590800000
6       -3.039000000     -2.196800000     -7.263600000
1       -2.880500000     -3.057400000     -7.901700000
8       -6.480500000     -1.233400000     -8.672900000
6       -5.468600000     -2.857900000    -10.795700000
1       -4.939800000     -3.598700000    -11.371500000
1       -6.441400000     -3.236000000    -10.529900000
1       -5.578900000     -1.957300000    -11.376000000
8       -4.737900000     -2.568600000     -9.606500000
1       -6.677123000     -0.679557000     -7.916676000
6       -2.347100000     -0.750000000     -5.397200000
6       -1.212400000     -0.379900000     -4.451500000
6       -0.814700000     -1.559900000     -3.549200000
1       -0.568500000     -2.423600000     -4.170300000
1       -1.662300000     -1.832300000     -2.916900000
6        0.000000000      0.000000000     -5.329500000
1        0.263900000     -0.843200000     -5.971200000
6       -4.223900000     -1.356200000     -7.456600000
5       -5.129100000     -1.687600000     -8.676500000
6        3.507800000      0.080800000     -5.547400000
1        3.728900000     -0.731700000     -4.866400000
6        2.140200000      1.902600000     -6.285200000
1        1.261600000      2.523300000     -6.160200000
6        4.443700000      0.389600000     -6.549400000
1        5.372000000     -0.166700000     -6.590800000
6        3.039000000      2.196800000     -7.263600000
1        2.880500000      3.057400000     -7.901700000
8        6.480500000      1.233400000     -8.672900000
6        5.468600000      2.857900000    -10.795700000
1        4.939800000      3.598700000    -11.371500000
1        6.441400000      3.236000000    -10.529900000
1        5.578900000      1.957300000    -11.376000000
8        4.737900000      2.568600000     -9.606500000
1        6.677123000      0.679557000     -7.916676000
6        2.347100000      0.750000000     -5.397200000
6        1.212400000      0.379900000     -4.451500000
6        0.814700000      1.559900000     -3.549200000
1        0.568500000      2.423600000     -4.170300000
1        1.662300000      1.832300000     -2.916900000
1       -0.263900000      0.843200000     -5.971200000
6        4.223900000      1.356200000     -7.456600000
5        5.129100000      1.687600000     -8.676500000

188
1'-W C-H...C(p) dimer
8        1.467100000      5.121800000      2.575400000
8        3.681700000      5.088000000      1.797700000
1        4.238875000      4.837852000      1.060871000
6        1.676500000      0.587700000     -3.547000000
1        2.476100000      0.201700000     -2.911300000
1        2.091300000      1.388800000     -4.162300000
6        0.548300000      1.149600000     -2.665900000
6        0.000000000      0.000000000     -1.796300000
1       -0.797500000      0.380000000     -1.154400000
6        1.038100000      2.233800000     -1.702900000
6        2.374500000      2.526500000     -1.512600000
1        3.111500000      2.088900000     -2.174600000
6        2.797900000      3.374400000     -0.485400000
1        3.855100000      3.577800000     -0.367700000
6        1.892700000      3.963200000      0.389200000
6        0.539300000      3.729000000      0.139700000
1       -0.201600000      4.223500000      0.755700000
6        0.116000000      2.883500000     -0.870400000
1       -0.944200000      2.720100000     -1.019300000
6        1.786800000      5.756800000      3.830000000
1        1.704500000      5.038300000      4.628100000
1        1.102400000      6.569600000      4.005700000
1        2.793600000      6.137600000      3.792600000
5        2.379000000      4.776100000      1.648000000
8       -1.467100000     -5.121800000      2.575400000
8       -3.681700000     -5.088000000      1.797700000
1       -4.238875000     -4.837852000      1.060871000
6       -1.676500000     -0.587700000     -3.547000000
1       -2.476100000     -0.201700000     -2.911300000
1       -2.091300000     -1.388800000     -4.162300000
6       -0.548300000     -1.149600000     -2.665900000
1        0.797500000     -0.380000000     -1.154400000
6       -1.038100000     -2.233800000     -1.702900000
6       -2.374500000     -2.526500000     -1.512600000
1       -3.111500000     -2.088900000     -2.174600000
6       -2.797900000     -3.374400000     -0.485400000
1       -3.855100000     -3.577800000     -0.367700000
6       -1.892700000     -3.963200000      0.389200000
6       -0.539300000     -3.729000000      0.139700000
1        0.201600000     -4.223500000      0.755700000
6       -0.116000000     -2.883500000     -0.870400000
1        0.944200000     -2.720100000     -1.019300000
6       -1.786800000     -5.756800000      3.830000000
1       -1.704500000     -5.038300000      4.628100000
1       -1.102400000     -6.569600000      4.005700000
1       -2.793600000     -6.137600000      3.792600000
5       -2.379000000     -4.776100000      1.648000000
8       -5.121800000      1.467100000     -9.703600000
8       -5.088000000      3.681700000     -8.925900000
1       -4.832229000      4.241187000     -8.192840000
6       -0.587700000      1.676500000     -3.581200000
1       -0.201700000      2.476100000     -4.216900000
1       -1.388800000      2.091300000     -2.965900000
6       -1.149600000      0.548300000     -4.462300000
6        0.000000000      0.000000000     -5.331900000
1       -0.380000000     -0.797500000     -5.973800000
6       -2.233800000      1.038100000     -5.425300000
6       -2.526500000      2.374500000     -5.615600000
1       -2.088900000      3.111500000     -4.953600000
6       -3.374400000      2.797900000     -6.642800000
1       -3.577800000      3.855100000     -6.760500000
6       -3.963200000      1.892700000     -7.517400000
6       -3.729000000      0.539300000     -7.267900000
1       -4.223500000     -0.201600000     -7.883900000
6       -2.883500000      0.116000000     -6.257800000
1       -2.720100000     -0.944200000     -6.108900000
6       -5.756800000      1.786800000    -10.958200000
1       -5.038300000      1.704500000    -11.756300000
1       -6.569600000      1.102400000    -11.133900000
1       -6.137600000      2.793600000    -10.920800000
5       -4.776100000      2.379000000     -8.776200000
8        5.121800000     -1.467100000     -9.703600000
8        5.088000000     -3.681700000     -8.925900000
1        4.832229000     -4.241187000     -8.192840000
6        0.587700000     -1.676500000     -3.581200000
1        0.201700000     -2.476100000     -4.216900000
1        1.388800000     -2.091300000     -2.965900000
6        1.149600000     -0.548300000     -4.462300000
1        0.380000000      0.797500000     -5.973800000
6        2.233800000     -1.038100000     -5.425300000
6        2.526500000     -2.374500000     -5.615600000
1        2.088900000     -3.111500000     -4.953600000
6        3.374400000     -2.797900000     -6.642800000
1        3.577800000     -3.855100000     -6.760500000
6        3.963200000     -1.892700000     -7.517400000
6        3.729000000     -0.539300000     -7.267900000
1        4.223500000      0.201600000     -7.883900000
6        2.883500000     -0.116000000     -6.257800000
1        2.720100000      0.944200000     -6.108900000
6        5.756800000     -1.786800000    -10.958200000
1        5.038300000     -1.704500000    -11.756300000
1        6.569600000     -1.102400000    -11.133900000
1        6.137600000     -2.793600000    -10.920800000
5        4.776100000     -2.379000000     -8.776200000
8        1.467100000      5.121800000      9.703600000
8        3.681700000      5.088000000      8.925900000
1        4.241187000      4.832229000      8.192840000
6        1.676500000      0.587700000      3.581200000
1        2.476100000      0.201700000      4.216900000
1        2.091300000      1.388800000      2.965900000
6        0.548300000      1.149600000      4.462300000
6        0.000000000      0.000000000      5.331900000
1       -0.797500000      0.380000000      5.973800000
6        1.038100000      2.233800000      5.425300000
6        2.374500000      2.526500000      5.615600000
1        3.111500000      2.088900000      4.953600000
6        2.797900000      3.374400000      6.642800000
1        3.855100000      3.577800000      6.760500000
6        1.892700000      3.963200000      7.517400000
6        0.539300000      3.729000000      7.267900000
1       -0.201600000      4.223500000      7.883900000
6        0.116000000      2.883500000      6.257800000
1       -0.944200000      2.720100000      6.108900000
6        1.786800000      5.756800000     10.958200000
1        1.704500000      5.038300000     11.756300000
1        1.102400000      6.569600000     11.133900000
1        2.793600000      6.137600000     10.920800000
5        2.379000000      4.776100000      8.776200000
8       -1.467100000     -5.121800000      9.703600000
8       -3.681700000     -5.088000000      8.925900000
1       -4.241187000     -4.832229000      8.192840000
6       -1.676500000     -0.587700000      3.581200000
1       -2.476100000     -0.201700000      4.216900000
1       -2.091300000     -1.388800000      2.965900000
6       -0.548300000     -1.149600000      4.462300000
1        0.797500000     -0.380000000      5.973800000
6       -1.038100000     -2.233800000      5.425300000
6       -2.374500000     -2.526500000      5.615600000
1       -3.111500000     -2.088900000      4.953600000
6       -2.797900000     -3.374400000      6.642800000
1       -3.855100000     -3.577800000      6.760500000
6       -1.892700000     -3.963200000      7.517400000
6       -0.539300000     -3.729000000      7.267900000
1        0.201600000     -4.223500000      7.883900000
6       -0.116000000     -2.883500000      6.257800000
1        0.944200000     -2.720100000      6.108900000
6       -1.786800000     -5.756800000     10.958200000
1       -1.704500000     -5.038300000     11.756300000
1       -1.102400000     -6.569600000     11.133900000
1       -2.793600000     -6.137600000     10.920800000
5       -2.379000000     -4.776100000      8.776200000
8       -5.121800000      1.467100000     -2.575400000
8       -5.088000000      3.681700000     -1.797700000
1       -4.837852000      4.238875000     -1.060871000
6       -0.587700000      1.676500000      3.547000000
1       -0.201700000      2.476100000      2.911300000
1       -1.388800000      2.091300000      4.162300000
6       -1.149600000      0.548300000      2.665900000
6        0.000000000      0.000000000      1.796300000
1       -0.380000000     -0.797500000      1.154400000
6       -2.233800000      1.038100000      1.702900000
6       -2.526500000      2.374500000      1.512600000
1       -2.088900000      3.111500000      2.174600000
6       -3.374400000      2.797900000      0.485400000
1       -3.577800000      3.855100000      0.367700000
6       -3.963200000      1.892700000     -0.389200000
6       -3.729000000      0.539300000     -0.139700000
1       -4.223500000     -0.201600000     -0.755700000
6       -2.883500000      0.116000000      0.870400000
1       -2.720100000     -0.944200000      1.019300000
6       -5.756800000      1.786800000     -3.830000000
1       -5.038300000      1.704500000     -4.628100000
1       -6.569600000      1.102400000     -4.005700000
1       -6.137600000      2.793600000     -3.792600000
5       -4.776100000      2.379000000     -1.648000000
8        5.121800000     -1.467100000     -2.575400000
8        5.088000000     -3.681700000     -1.797700000
1        4.837852000     -4.238875000     -1.060871000
6        0.587700000     -1.676500000      3.547000000
1        0.201700000     -2.476100000      2.911300000
1        1.388800000     -2.091300000      4.162300000
6        1.149600000     -0.548300000      2.665900000
1        0.380000000      0.797500000      1.154400000
6        2.233800000     -1.038100000      1.702900000
6        2.526500000     -2.374500000      1.512600000
1        2.088900000     -3.111500000      2.174600000
6        3.374400000     -2.797900000      0.485400000
1        3.577800000     -3.855100000      0.367700000
6        3.963200000     -1.892700000     -0.389200000
6        3.729000000     -0.539300000     -0.139700000
1        4.223500000      0.201600000     -0.755700000
6        2.883500000     -0.116000000      0.870400000
1        2.720100000      0.944200000      1.019300000
6        5.756800000     -1.786800000     -3.830000000
1        5.038300000     -1.704500000     -4.628100000
1        6.569600000     -1.102400000     -4.005700000
1        6.137600000     -2.793600000     -3.792600000
5        4.776100000     -2.379000000     -1.648000000

376
1-DMF tetramer
6      -13.378987000      1.813092000      0.025013000
6      -13.958086000      2.969956000     -0.809613000
1      -14.987189000      3.162050000     -0.498928000
1      -13.972412000      2.685529000     -1.863782000
6      -13.119497000      4.253933000     -0.635274000
6      -11.667744000      3.951675000     -1.078969000
1      -11.057161000      4.849409000     -0.961762000
6      -11.931684000      1.555399000     -0.427372000
1      -11.514083000      0.729531000      0.152289000
1      -11.928594000      1.264228000     -1.479783000
6      -13.358797000      2.244573000      1.502046000
1      -12.953074000      1.431914000      2.108211000
6      -14.206887000      0.536816000     -0.092143000
6      -15.290289000      0.421151000     -0.963597000
1      -15.533183000      1.242064000     -1.626900000
6      -16.054054000     -0.720702000     -0.991084000
1      -16.886713000     -0.780613000     -1.681054000
6      -15.787181000     -1.815699000     -0.149730000
6      -14.695462000     -1.696365000      0.709106000
1      -14.454959000     -2.515585000      1.375378000
6      -13.912012000     -0.558763000      0.730011000
1      -13.056728000     -0.511820000      1.392752000
6      -13.662822000      5.370104000     -1.520377000
6      -13.682855000      5.228641000     -2.911100000
1      -13.339799000      4.300615000     -3.351509000
6      -14.129445000      6.244963000     -3.737244000
1      -14.122770000      6.105813000     -4.811226000
6      -14.595187000      7.467378000     -3.188928000
6      -14.116053000      6.575150000     -0.981226000
1      -14.113399000      6.721095000      0.091886000
6      -14.569902000      7.585726000     -1.812921000
1      -14.919509000      8.508160000     -1.366020000
8      -16.571362000     -4.134937000      0.631959000
8      -17.725139000     -3.061844000     -1.082875000
8      -15.232482000      8.686920000     -5.374762000
8      -15.611166000      9.737479000     -3.311163000
5      -16.706351000     -3.059210000     -0.185600000
5      -15.148721000      8.654895000     -4.028612000
1      -15.815285000     -4.091546000      1.218492000
1      -18.250610000     -3.865498000     -1.037370000
1      -14.896936000      7.903057000     -5.812972000
1      -15.949564000     10.431589000     -3.883707000
6      -12.511399000      3.511112000      1.716531000
6      -11.075648000      3.219031000      1.243669000
1      -10.648729000      2.418926000      1.852076000
1      -10.459821000      4.110467000      1.379958000
6      -11.054803000      2.802643000     -0.242403000
1      -11.662980000      3.675129000     -2.135365000
6      -13.095121000      4.640471000      0.850846000
1      -14.110973000      4.862521000      1.184288000
1      -12.493245000      5.542460000      0.979919000
1      -14.380731000      2.435173000      1.836388000
6      -12.574582000      3.887849000      3.193725000
6      -11.431429000      4.063831000      3.973983000
1      -10.453472000      3.984847000      3.515369000
6      -11.529760000      4.335296000      5.317259000
1      -10.623539000      4.469467000      5.894954000
6      -12.772906000      4.444865000      5.965975000
6      -13.909989000      4.279736000      5.176378000
1      -14.887930000      4.354520000      5.635639000
6      -13.819596000      4.024159000      3.821740000
1      -14.724968000      3.926766000      3.235453000
6       -9.621834000      2.584561000     -0.715143000
6       -8.700433000      3.635835000     -0.700164000
1       -9.007512000      4.600268000     -0.314848000
6       -7.407453000      3.473936000     -1.165846000
1       -6.721791000      4.312105000     -1.148556000
6       -6.973289000      2.219755000     -1.665960000
6       -9.196009000      1.351736000     -1.212471000
1       -9.882968000      0.514992000     -1.241145000
6       -7.897989000      1.193544000     -1.669392000
1       -7.594609000      0.224444000     -2.045736000
8      -13.974887000      4.759091000      8.215718000
8      -11.649760000      4.868354000      8.142742000
8       -4.528508000      2.824854000     -2.238851000
8       -5.284805000      0.628531000     -2.570139000
5      -12.828642000      4.704218000      7.489822000
5       -5.533569000      1.926847000     -2.178872000
1      -14.776568000      4.622708000      7.708870000
1      -11.770496000      5.012082000      9.085501000
1       -4.708163000      3.726129000     -1.922275000
1       -4.357906000      0.424816000     -2.770545000
6       -2.009649000      1.049531000     -3.354074000
1       -1.125495000      1.348454000     -2.774668000
6       -3.389062000      1.600614000     -5.244859000
1       -3.429275000      2.375626000     -5.991540000
1       -4.314563000      1.585294000     -4.694287000
1       -3.241347000      0.647724000     -5.724492000
6       -1.576315000      3.095340000     -4.513106000
1       -1.945155000      3.604138000     -5.387766000
1       -0.526011000      2.890076000     -4.634444000
1       -1.722198000      3.718857000     -3.647186000
7       -2.292277000      1.858256000     -4.339189000
8       -2.659098000      0.031094000     -3.028084000
6       -3.976538000      7.979754000     -0.556215000
1       -3.634065000      8.998236000     -0.482342000
1       -5.011287000      7.926050000     -0.262195000
1       -3.386063000      7.354322000      0.091936000
6       -3.269820000      8.471426000     -2.895820000
1       -3.037274000      9.394190000     -2.391500000
1       -2.369353000      8.059830000     -3.319697000
1       -3.982992000      8.658246000     -3.680966000
6       -4.187527000      6.300063000     -2.290854000
1       -4.017498000      6.088015000     -3.360725000
7       -3.836187000      7.518332000     -1.935025000
8       -4.653575000      5.461437000     -1.537975000
6       -5.418290000     -8.199984000     -1.884876000
6       -6.854040000     -7.907902000     -1.412015000
1       -7.280936000     -7.107885000     -2.020464000
1       -7.469711000     -8.799381000     -1.548366000
6       -6.874885000     -7.491515000      0.074057000
6       -6.261945000     -8.640547000      0.910623000
1       -6.266708000     -8.364000000      1.967020000
6       -4.834567000     -9.329343000     -1.019192000
1       -3.818715000     -9.551393000     -1.352634000
1       -5.436443000    -10.231332000     -1.148265000
6       -4.570891000     -6.933444000     -1.670392000
1       -3.548958000     -7.124044000     -2.004734000
6       -5.355107000     -8.576720000     -3.362071000
6       -6.498260000     -8.752702000     -4.142329000
1       -7.476217000     -8.673718000     -3.683715000
6       -6.399929000     -9.024167000     -5.485605000
1       -7.306150000     -9.158339000     -6.063299000
6       -5.156783000     -9.133737000     -6.134320000
6       -4.019700000     -8.968608000     -5.344723000
1       -3.041758000     -9.043392000     -5.803985000
6       -4.110069000     -8.713118000     -3.990128000
1       -3.204721000     -8.615637000     -3.403798000
6       -8.307855000     -7.273432000      0.546798000
6       -9.229232000     -8.324794000      0.531776000
1       -8.922238000     -9.289224000      0.146407000
6      -10.522212000     -8.162895000      0.997458000
1      -11.207898000     -9.000977000      0.980210000
6      -10.956400000     -6.908626000      1.497614000
6       -8.733656000     -6.040695000      1.044083000
1       -8.046697000     -5.203951000      1.072756000
6      -10.031784000     -5.882412000      1.500993000
1      -10.335164000     -4.913312000      1.877338000
8       -3.954801000     -9.447962000     -8.384064000
8       -6.279905000     -9.557313000     -8.311130000
8      -13.401180000     -7.513725000      2.070503000
8      -12.644887000     -5.317416000      2.401812000
5       -5.101046000     -9.393089000     -7.658168000
5      -12.396125000     -6.615712000      2.010503000
1       -3.152956000     -9.306324000     -7.878967000
1       -6.159684000     -9.699724000     -9.254172000
1      -13.164345000     -8.398801000      1.788432000
1      -13.523462000     -5.230622000      2.782051000
6       -4.550701000     -6.501964000     -0.193358000
6       -3.971602000     -7.658827000      0.641268000
1       -2.942500000     -7.850922000      0.330582000
1       -3.957276000     -7.374400000      1.695437000
6       -4.810191000     -8.942805000      0.466928000
1       -6.872528000     -9.538280000      0.793416000
6       -5.997981000     -6.244358000      0.258984000
1       -6.415653000     -5.418451000     -0.320561000
1       -6.001094000     -5.953099000      1.311437000
1       -4.976615000     -6.120786000     -2.276556000
6       -3.722801000     -5.225687000     -0.076203000
6       -2.639399000     -5.110023000      0.795251000
1       -2.396482000     -5.931023000      1.458512000
6       -1.875612000     -3.968257000      0.822696000
1       -1.042952000     -3.908345000      1.512666000
6       -2.142470000     -2.873200000     -0.018658000
6       -3.234226000     -2.992507000     -0.877451000
1       -3.474730000     -2.173286000     -1.543724000
6       -4.017653000     -4.130196000     -0.898399000
1       -4.872961000     -4.177051000     -1.561098000
6       -4.266866000    -10.058975000      1.352031000
6       -4.246833000     -9.917513000      2.742755000
1       -4.589974000     -8.989483000      3.183111000
6       -3.800244000    -10.933835000      3.568898000
1       -3.806919000    -10.794685000      4.642880000
6       -3.334502000    -12.156250000      3.020582000
6       -3.813635000    -11.264022000      0.812881000
1       -3.816266000    -11.410054000     -0.260274000
6       -3.359871000    -12.274594000      1.644522000
1       -3.010264000    -13.197028000      1.197621000
8       -1.358100000     -0.553848000     -0.800271000
8       -0.204521000     -1.626768000      0.914530000
8       -2.697207000    -13.375791000      5.206416000
8       -2.318523000    -14.426351000      3.142817000
5       -1.223493000     -1.629829000      0.017267000
5       -2.780968000    -13.343766000      3.860266000
1       -1.991194000     -0.566250000     -1.547373000
1        0.363468000     -0.836662000      0.822005000
1       -3.051789000    -12.601352000      5.646380000
1       -1.993676000    -15.127135000      3.715171000
6        5.418266000      8.199973000      1.884924000
6        6.854016000      7.907891000      1.412062000
1        7.280935000      7.107787000      2.020469000
1        7.469843000      8.799327000      1.548350000
6        6.874909000      7.491552000     -0.074083000
6        6.261968000      8.640584000     -0.910649000
1        6.266684000      8.363989000     -1.966973000
6        4.834543000      9.329332000      1.019239000
1        3.818691000      9.551382000      1.352681000
1        5.436419000     10.231321000      1.148312000
6        4.570915000      6.933482000      1.670365000
1        3.548982000      7.124082000      2.004708000
6        5.355131000      8.576758000      3.362045000
6        6.498284000      8.752740000      4.142303000
1        7.476241000      8.673756000      3.683689000
6        6.399904000      9.024156000      5.485652000
1        7.306125000      9.158328000      6.063346000
6        5.156759000      9.133726000      6.134367000
6        4.019724000      8.968645000      5.344697000
1        3.041782000      9.043429000      5.803959000
6        4.110116000      8.713068000      3.990059000
1        3.204696000      8.615626000      3.403846000
6        8.307878000      7.273470000     -0.546824000
6        9.229280000      8.324744000     -0.531845000
1        8.922152000      9.289129000     -0.146456000
6       10.522259000      8.162845000     -0.997526000
1       11.207874000      9.000966000     -0.980163000
6       10.956376000      6.908616000     -1.497567000
6        8.733655000      6.040597000     -1.044079000
1        8.046696000      5.203853000     -1.072752000
6       10.031723000      5.882453000     -1.501072000
1       10.335103000      4.913352000     -1.877417000
8        3.954825000      9.447999000      8.384038000
8        6.279953000      9.557263000      8.311061000
8       13.401156000      7.513714000     -2.070455000
8       12.644911000      5.317454000     -2.401838000
5        5.101070000      9.393127000      7.658142000
5       12.396149000      6.615750000     -2.010529000
1        3.152984000      9.306378000      7.878931000
1        6.159783000      9.699672000      9.254110000
1       13.164343000      8.398792000     -1.788371000
1       13.523487000      5.230649000     -2.782072000
6        4.550677000      6.501953000      0.193405000
6        3.971578000      7.658816000     -0.641221000
1        2.942475000      7.850911000     -0.330535000
1        3.957252000      7.374389000     -1.695390000
6        4.810215000      8.942842000     -0.466954000
1        6.872504000      9.538269000     -0.793369000
6        5.997980000      6.244259000     -0.258980000
1        6.415581000      5.418392000      0.320681000
1        6.001070000      5.953088000     -1.311390000
1        4.976639000      6.120823000      2.276530000
6        3.722825000      5.225725000      0.076177000
6        2.639423000      5.110060000     -0.795277000
1        2.396529000      5.930973000     -1.458581000
6        1.875611000      3.968159000     -0.822691000
1        1.042951000      3.908247000     -1.512661000
6        2.142446000      2.873188000      0.018704000
6        3.234250000      2.992544000      0.877425000
1        3.474754000      2.173323000      1.543698000
6        4.017700000      4.130146000      0.898330000
1        4.872937000      4.177040000      1.561145000
6        4.266890000     10.059013000     -1.352057000
6        4.246857000      9.917550000     -2.742781000
1        4.589865000      8.989476000     -3.183117000
6        3.800268000     10.933872000     -3.568924000
1        3.806943000     10.794722000     -4.642906000
6        3.334478000     12.156239000     -3.020535000
6        3.813611000     11.264011000     -0.812833000
1        3.816265000     11.409956000      0.260278000
6        3.359810000     12.274635000     -1.644601000
1        3.010203000     13.197069000     -1.197700000
8        1.358122000      0.553887000      0.800247000
8        0.204544000      1.626806000     -0.914555000
8        2.697183000     13.375781000     -5.206369000
8        2.318547000     14.426388000     -3.142844000
5        1.223518000      1.629866000     -0.017294000
5        2.780992000     13.343804000     -3.860292000
1        1.991184000      0.566350000      1.547372000
1       -0.363451000      0.836699000     -0.822049000
1        3.051724000     12.601332000     -5.646350000
1        1.993692000     15.127173000     -3.715191000
6        2.009672000     -1.049492000      3.354049000
1        1.125642000     -1.348559000      2.774517000
6        3.389038000     -1.600624000      5.244906000
1        3.429359000     -2.375728000      5.991597000
1        4.314502000     -1.585254000      4.694207000
1        3.241323000     -0.647735000      5.724539000
6        1.576339000     -3.095302000      4.513080000
1        1.945179000     -3.604100000      5.387740000
1        0.525987000     -2.890087000      4.634491000
1        1.722222000     -3.718820000      3.647160000
7        2.292253000     -1.858268000      4.339235000
8        2.659077000     -0.031106000      3.028129000
6       12.511422000     -3.511075000     -1.716557000
6       11.075672000     -3.218994000     -1.243695000
1       10.648777000     -2.418976000     -1.852145000
1       10.460001000     -4.110472000     -1.380046000
6       11.054779000     -2.802654000      0.242450000
6       11.667720000     -3.951686000      1.079016000
1       11.663004000     -3.675091000      2.135339000
6       13.095145000     -4.640434000     -0.850872000
1       14.110997000     -4.862484000     -1.184314000
1       12.493269000     -5.542423000     -0.979945000
6       13.358773000     -2.244584000     -1.501999000
1       14.380707000     -2.435184000     -1.836341000
6       12.574558000     -3.887860000     -3.193678000
6       11.431405000     -4.063842000     -3.973936000
1       10.453448000     -3.984858000     -3.515322000
6       11.529784000     -4.335258000     -5.317285000
1       10.623563000     -4.469430000     -5.894980000
6       12.772929000     -4.444828000     -5.966001000
6       13.909964000     -4.279747000     -5.176331000
1       14.887906000     -4.354531000     -5.635592000
6       13.819595000     -4.024258000     -3.821735000
1       14.724992000     -3.926728000     -3.235479000
6        9.621810000     -2.584572000      0.715191000
6        8.700432000     -3.635934000      0.700169000
1        9.007474000     -4.600315000      0.314726000
6        7.407453000     -3.474034000      1.165850000
1        6.721766000     -4.312116000      1.148603000
6        6.973313000     -2.219718000      1.665934000
6        9.196057000     -1.351786000      1.212403000
1        9.883016000     -0.515042000      1.241076000
6        7.897880000     -1.193552000      1.669386000
1        7.594501000     -0.224451000      2.045730000
8       13.974863000     -4.759101000     -8.215671000
8       11.649759000     -4.868453000     -8.142737000
8        4.528532000     -2.824816000      2.238825000
8        5.284778000     -0.628541000      2.570186000
5       12.828618000     -4.704229000     -7.489775000
5        5.533545000     -1.926858000      2.178919000
1       14.776541000     -4.622653000     -7.708837000
1       11.770559000     -5.012216000     -9.085482000
1        4.708186000     -3.726079000      1.922214000
1        4.357755000     -0.424414000      2.769605000
6       13.379011000     -1.813055000     -0.025039000
6       13.958110000     -2.969918000      0.809587000
1       14.987213000     -3.162013000      0.498902000
1       13.972436000     -2.685491000      1.863756000
6       13.119473000     -4.253944000      0.635321000
1       11.057185000     -4.849371000      0.961736000
6       11.931731000     -1.555449000      0.427304000
1       11.514059000     -0.729542000     -0.152242000
1       11.928618000     -1.264190000      1.479757000
1       12.953049000     -1.431925000     -2.108164000
6       14.206863000     -0.536827000      0.092190000
6       15.290265000     -0.421162000      0.963644000
1       15.533182000     -1.242163000      1.626905000
6       16.054101000      0.720652000      0.991015000
1       16.886760000      0.780563000      1.680985000
6       15.787204000      1.815736000      0.149704000
6       14.695438000      1.696354000     -0.709059000
1       14.454934000      2.515575000     -1.375331000
6       13.912011000      0.558664000     -0.730006000
1       13.056751000      0.511858000     -1.392778000
6       13.662798000     -5.370115000      1.520424000
6       13.682831000     -5.228652000      2.911148000
1       13.339738000     -4.300574000      3.351430000
6       14.129421000     -6.244974000      3.737291000
1       14.122746000     -6.105824000      4.811273000
6       14.595210000     -7.467341000      3.188902000
6       14.116077000     -6.575113000      0.981200000
1       14.113446000     -6.721145000     -0.091954000
6       14.569793000     -7.585733000      1.812915000
1       14.919401000     -8.508168000      1.366014000
8       16.571338000      4.134926000     -0.631912000
8       17.725115000      3.061833000      1.082922000
8       15.232505000     -8.686883000      5.374736000
8       15.611141000     -9.737490000      3.311210000
5       16.706326000      3.059199000      0.185647000
5       15.148696000     -8.654906000      4.028659000
1       15.815273000      4.091522000     -1.218460000
1       18.250576000      3.865493000      1.037423000
1       14.896993000     -7.903014000      5.812962000
1       15.949540000    -10.431604000      3.883748000
6        3.976562000     -7.979717000      0.556189000
1        3.634065000     -8.998111000      0.482359000
1        5.011263000     -7.926060000      0.262242000
1        3.386087000     -7.354284000     -0.091962000
6        3.269796000     -8.471437000      2.895868000
1        3.037250000     -9.394201000      2.391547000
1        2.369293000     -8.059789000      3.319618000
1        3.982968000     -8.658257000      3.681013000
6        4.187551000     -6.300025000      2.290828000
1        4.017523000     -6.087942000      3.360695000
7        3.836162000     -7.518342000      1.935072000
8        4.653599000     -5.461400000      1.537949000

368
1-DMSO tetramer
6        3.428145000      8.776268000      0.863179000
1        2.546104000      8.775753000      1.506979000
6        4.692642000      7.543935000     -0.856521000
1        4.744576000      6.630000000     -1.451921000
1        5.573996000      7.580898000     -0.212821000
6        3.428537000      7.513798000      0.010379000
6        3.434106000      6.315976000      0.954779000
6        4.428699000      5.360951000      1.018279000
1        5.250835000      5.422763000      0.315979000
6        4.416080000      4.324077000      1.941479000
1        5.250396000      3.634027000      1.967179000
6        3.338788000      4.139972000      2.864825000
6        2.364484000      5.095067000      2.751979000
1        1.522156000      5.024716000      3.429079000
6        2.354612000      6.136754000      1.849879000
1        1.517574000      6.823680000      1.828979000
5        3.387926000      2.965654000      3.837506000
8        4.324306000      1.996799000      3.720867000
1        4.211931000      1.250084000      4.335726000
8        2.428407000      2.814372000      4.845161000
1        1.694084000      3.448774000      4.836347000
1        4.310129000      8.776913000      1.507079000
6        2.163592000     10.008730000     -0.856521000
1        2.111657000     10.922666000     -1.451921000
1        1.282238000      9.971768000     -0.212821000
6        3.427696000     10.038868000      0.010379000
6        3.422127000     11.236690000      0.954779000
6        2.427535000     12.191716000      1.018279000
1        1.605397000     12.129903000      0.315979000
6        2.440154000     13.228589000      1.941479000
1        1.605838000     13.918639000      1.967179000
6        3.517491000     13.412734000      2.864779000
6        4.491749000     12.457599000      2.751979000
1        5.334078000     12.527950000      3.429079000
6        4.501621000     11.415912000      1.849879000
1        5.338660000     10.728985000      1.828979000
5        3.468399000     14.587082000      3.837379000
8        2.531745000     15.555764000      3.721079000
1        2.632063000     16.234782000      4.394283000
8        4.427767000     14.738291000      4.845179000
1        5.052636000     14.012933000      4.887443000
6        3.428145000      8.776268000     -2.646621000
1        3.428697000      7.894321000     -3.290521000
6        4.660514000     10.040858000     -0.926921000
1        5.574450000     10.092793000     -0.331521000
1        4.623551000     10.922212000     -1.570621000
6        4.690651000      8.776754000     -1.793821000
6        5.888473000      8.782323000     -2.738221000
6        6.843499000      9.776915000     -2.801721000
1        6.781687000     10.599051000     -2.099421000
6        7.880372000      9.764296000     -3.724921000
1        8.570423000     10.598612000     -3.750621000
6        8.064517000      8.686959000     -4.648221000
6        7.109383000      7.712700000     -4.535421000
1        7.179733000      6.870372000     -5.212521000
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374
1-DMSO-ACN tetramer6       -2.481933000      6.053241000      1.801895000
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5        4.797930000      7.847591000     -5.629305000
1        3.036403000      8.376287000     -6.209545000
6        9.726722000      0.833293000     -3.684105000
1        8.644296000      0.798535000     -3.675305000
6       11.796118000      1.696501000     -2.835705000
1       12.345449000      2.340088000     -2.159705000
8       13.990889000     -0.848475000     -5.524005000
6       10.394453000      1.673578000     -2.779605000
6        9.588478000      2.566883000     -1.844905000
6        8.679943000      1.720431000     -0.933405000
1        8.046601000      1.078388000     -1.549205000
1        9.297798000      1.078360000     -0.302205000
6       12.493206000      0.906814000     -3.744505000
1       13.575066000      0.951041000     -3.766905000
6       11.820883000      0.050574000     -4.635005000
6       10.424849000      0.045853000     -4.589305000
1        9.873854000     -0.586335000     -5.274605000
8       12.065451000     -1.653958000     -6.586405000
1       11.111856000     -1.600149000     -6.638494000
1        9.357018000      4.100084000     -3.349605000
5       12.630642000     -0.858885000     -5.629305000
1       14.403254000     -1.429978000     -6.167955000

368
1-A tetramer
8       -1.412479000      3.808860000      5.340847000
1       -0.481865000      4.074040000      5.381255000
5       -2.053051000      4.199879000      4.202538000
8       -3.211235000      3.530958000      3.896502000
1       -3.474061000      2.866762000      4.545586000
6        1.086162000      7.579693000     -0.702359000
1        0.713058000      6.772340000     -1.335950000
1        1.890560000      7.178876000     -0.082074000
6        0.481508000      9.245996000      1.067941000
1       -0.321043000      9.614923000      1.710024000
6       -0.051127000      8.086328000      0.200841000
6       -0.529667000      6.990534000      1.154841000
6       -1.869398000      6.590271000      1.238241000
1       -2.594959000      7.015583000      0.555841000
6       -2.284474000      5.659399000      2.180341000
1       -3.329657000      5.377377000      2.211741000
6       -1.400542000      5.075215000      3.087518000
6       -0.055869000      5.478445000      3.000041000
1        0.667642000      5.054142000      3.685141000
6        0.367977000      6.402752000      2.061541000
1        1.414472000      6.679198000      2.025341000
8        2.376008000     14.682221000      5.341341000
1        1.560750000     14.206981000      5.513441000
5        3.015826000     14.292917000      4.202142000
8        4.174055000     14.961282000      3.896141000
1        4.456339000     15.529031000      4.618877000
6       -0.123142000     10.912399000     -0.702359000
1        0.249983000     11.719707000     -1.335994000
1       -0.927525000     11.313150000     -0.082012000
1        1.284130000      8.877179000      1.709997000
6        1.014247000     10.405757000      0.200841000
6        1.492682000     11.501458000      1.154841000
6        2.832512000     11.901715000      1.238241000
1        3.557979000     11.476508000      0.555841000
6        3.247594000     12.832687000      2.180341000
1        4.292671000     13.114614000      2.211741000
6        2.363859000     13.416440000      3.087741000
6        1.018889000     13.013646000      3.000041000
1        0.295372000     13.437850000      3.685141000
6        0.595142000     12.089334000      2.061541000
1       -0.451352000     11.812887000      2.025341000
8       -4.954618000     11.140490000     -6.731858000
1       -4.470379000     10.332181000     -6.910307000
5       -4.565315000     11.780309000     -5.592659000
8       -5.233680000     12.938538000     -5.286658000
1       -5.802280000     13.219669000     -6.009219000
6       -1.184795000      8.641341000     -0.688159000
1       -1.992148000      9.014445000     -0.054567000
1       -1.585635000      7.836987000     -1.308486000
6        0.481508000      9.245996000     -2.458459000
1        0.850415000     10.048591000     -3.100496000
6       -0.678155000      9.778730000     -1.591359000
6       -1.773954000     10.257169000     -2.545359000
6       -2.174212000     11.597001000     -2.628759000
1       -1.748905000     12.322462000     -1.946359000
6       -3.105084000     12.012076000     -3.570859000
1       -3.387112000     13.057159000     -3.602259000
6       -3.688837000     11.128341000     -4.478258000
6       -3.286043000      9.783372000     -4.390559000
1       -3.710347000      9.059860000     -5.075659000
6       -2.361730000      9.359625000     -3.452059000
1       -2.085284000      8.313130000     -3.415859000
8        5.917738000      7.351596000     -6.731858000
1        5.441838000      8.165936000     -6.906507000
5        5.528434000      6.711777000     -5.592659000
8        6.196794000      5.553448000     -5.286658000
1        6.753234000      5.276107000     -6.019718000
6        2.147910000      9.850645000     -0.688159000
1        2.955219000      9.477520000     -0.054523000
1        2.548639000     10.655073000     -1.308462000
1        0.112671000      8.443418000     -3.100559000
6        1.641275000      8.713355000     -1.591359000
6        2.736970000      8.234822000     -2.545359000
6        3.137233000      6.895091000     -2.628759000
1        2.712020000      6.169524000     -1.946359000
6        4.068204000      6.480009000     -3.570859000
1        4.350126000      5.434833000     -3.602259000
6        4.651956000      7.363745000     -4.478258000
6        4.249158000      8.708614000     -4.390559000
1        4.673362000      9.432131000     -5.075659000
6        3.324851000      9.132461000     -3.452059000
1        3.048404000     10.178955000     -3.415859000
6        0.773897000      2.896763000      7.767429000
1       -0.145671000      2.734758000      7.230701000
1        1.192899000      1.948306000      8.058510000
1        0.578424000      3.487927000      8.646241000
6        1.732236000      3.611015000      6.898398000
6        3.069313000      3.926679000      7.461391000
1        3.655217000      4.448979000      6.723931000
1        2.954755000      4.546469000      8.334848000
1        3.568649000      3.012202000      7.733538000
8        1.448084000      3.943888000      5.749711000
8       11.140441000      4.954620000     -6.731858000
1       10.332109000      4.470407000     -6.910279000
5       11.780259000      4.565317000     -5.592659000
8       12.938588000      5.233677000     -5.286658000
1       13.219699000      5.802259000     -6.009241000
6        8.641391000      1.184793000     -0.688159000
1        9.014495000      1.992146000     -0.054567000
1        7.836993000      1.585610000     -1.308443000
6        9.246046000     -0.481510000     -2.458459000
1       10.048596000     -0.850437000     -3.100541000
6        9.778681000      0.678158000     -1.591359000
6       10.257220000      1.773952000     -2.545359000
6       11.596951000      2.174215000     -2.628759000
1       12.322512000      1.748903000     -1.946359000
6       12.012027000      3.105087000     -3.570859000
1       13.057209000      3.387109000     -3.602259000
6       11.128292000      3.688839000     -4.478258000
6        9.783422000      3.286040000     -4.390559000
1        9.059910000      3.710344000     -5.075659000
6        9.359576000      2.361734000     -3.452059000
1        8.313081000      2.085287000     -3.415859000
8        7.351546000     -5.917736000     -6.731858000
1        8.165864000     -5.441808000     -6.906536000
5        6.711727000     -5.528432000     -5.592659000
8        5.553499000     -6.196797000     -5.286658000
1        5.276142000     -6.753260000     -6.019693000
6        9.850695000     -2.147913000     -0.688159000
1        9.477570000     -2.955221000     -0.054523000
1       10.655078000     -2.548664000     -1.308505000
1        8.443423000     -0.112693000     -3.100514000
6        8.713306000     -1.641272000     -1.591359000
6        8.234871000     -2.736972000     -2.545359000
6        6.895041000     -3.137229000     -2.628759000
1        6.169574000     -2.712022000     -1.946359000
6        6.479960000     -4.068201000     -3.570859000
1        5.434882000     -4.350128000     -3.602259000
6        7.363695000     -4.651954000     -4.478258000
6        8.708664000     -4.249160000     -4.390559000
1        9.432181000     -4.673364000     -5.075659000
6        9.132411000     -3.324848000     -3.452059000
1       10.178906000     -3.048402000     -3.415859000
8       14.682171000     -2.376004000      5.341341000
1       14.206925000     -1.560750000      5.513442000
5       14.292868000     -3.015823000      4.202142000
8       14.961233000     -4.174052000      3.896141000
1       15.528981000     -4.456337000      4.618877000
6       10.912349000      0.123144000     -0.702359000
1       11.719702000     -0.249960000     -1.335950000
1       11.313189000      0.927498000     -0.082031000
6        9.246046000     -0.481510000      1.067941000
1        8.877139000     -1.284105000      1.709979000
6       10.405708000     -1.014245000      0.200841000
6       11.501508000     -1.492684000      1.154841000
6       11.901765000     -2.832515000      1.238241000
1       11.476459000     -3.557977000      0.555841000
6       12.832638000     -3.247591000      2.180341000
1       13.114664000     -4.292673000      2.211741000
6       13.416390000     -2.363855000      3.087741000
6       13.013596000     -1.018886000      3.000041000
1       13.437900000     -0.295375000      3.685141000
6       12.089284000     -0.595140000      2.061541000
1       11.812838000      0.451355000      2.025341000
8        3.808810000      1.412483000      5.340847000
1        4.073955000      0.481857000      5.381244000
5        4.199832000      2.053054000      4.202533000
8        3.530904000      3.211236000      3.896505000
1        2.866687000      3.474026000      4.545587000
6        7.579643000     -1.086159000     -0.702359000
1        6.772334000     -0.713034000     -1.335994000
1        7.178915000     -1.890587000     -0.082055000
1        9.614883000      0.321067000      1.710042000
6        8.086279000      0.051130000      0.200841000
6        6.990584000      0.529664000      1.154841000
6        6.590321000      1.869395000      1.238241000
1        7.015533000      2.594962000      0.555841000
6        5.659350000      2.284476000      2.180341000
1        5.377427000      3.329653000      2.211741000
6        5.075168000      1.400546000      3.087519000
6        5.478396000      0.055871000      3.000041000
1        5.054192000     -0.667646000      3.685141000
6        6.402703000     -0.367975000      2.061541000
1        6.679149000     -1.414469000      2.025341000
6        2.896713000     -0.773894000      7.767429000
1        2.734708000      0.145675000      7.230701000
1        1.948280000     -1.192935000      8.058533000
1        3.487947000     -0.578435000      8.646197000
6        3.610965000     -1.732234000      6.898398000
6        3.926729000     -3.069316000      7.461391000
1        4.448955000     -3.655242000      6.723896000
1        4.546519000     -2.954758000      8.334848000
1        3.012223000     -3.568609000      7.733517000
8        3.943839000     -1.448081000      5.749712000
8        4.954671000    -11.140443000     -6.731858000
1        4.470459000    -10.332111000     -6.910281000
5        4.565367000    -11.780262000     -5.592659000
8        5.233727000    -12.938590000     -5.286658000
1        5.802309000    -13.219703000     -6.009241000
6        1.184843000     -8.641394000     -0.688159000
1        1.992152000     -9.014519000     -0.054523000
1        1.585572000     -7.836966000     -1.308462000
6       -0.481560000     -9.246043000     -2.458459000
1       -0.850396000    -10.048621000     -3.100559000
6        0.678207000     -9.778683000     -1.591359000
6        1.773901000    -10.257217000     -2.545359000
6        2.174165000    -11.596947000     -2.628759000
1        1.748953000    -12.322515000     -1.946359000
6        3.105136000    -12.012029000     -3.570859000
1        3.387059000    -13.057207000     -3.602259000
6        3.688889000    -11.128294000     -4.478258000
6        3.286090000     -9.783424000     -4.390559000
1        3.710294000     -9.059908000     -5.075659000
6        2.361783000     -9.359577000     -3.452059000
1        2.085337000     -8.313084000     -3.415859000
8       -5.917685000     -7.351548000     -6.731858000
1       -5.441753000     -8.165864000     -6.906536000
5       -5.528382000     -6.711730000     -5.592659000
8       -6.196747000     -5.553501000     -5.286658000
1       -6.753212000     -5.276146000     -6.019692000
6       -2.147863000     -9.850697000     -0.688159000
1       -2.955216000     -9.477594000     -0.054567000
1       -2.548703000    -10.655051000     -1.308486000
1       -0.112653000     -8.443448000     -3.100496000
6       -1.641222000     -8.713309000     -1.591359000
6       -2.737022000     -8.234869000     -2.545359000
6       -3.137280000     -6.895038000     -2.628759000
1       -2.711973000     -6.169576000     -1.946359000
6       -4.068152000     -6.479962000     -3.570859000
1       -4.350179000     -5.434880000     -3.602259000
6       -4.651904000     -7.363697000     -4.478258000
6       -4.249110000     -8.708667000     -4.390559000
1       -4.673414000     -9.432178000     -5.075659000
6       -3.324799000     -9.132414000     -3.452059000
1       -3.048352000    -10.178908000     -3.415859000
8       -2.375955000    -14.682173000      5.341341000
1       -1.560679000    -14.206954000      5.513413000
5       -3.015773000    -14.292870000      4.202142000
8       -4.174102000    -14.961230000      3.896141000
1       -4.456368000    -15.528960000      4.618899000
6        0.123095000    -10.912346000     -0.702359000
1       -0.250009000    -11.719699000     -1.335950000
1        0.927493000    -11.313163000     -0.082074000
6       -0.481560000     -9.246043000      1.067941000
1       -1.284110000     -8.877116000      1.710024000
6       -1.014195000    -10.405710000      0.200841000
6       -1.492734000    -11.501505000      1.154841000
6       -2.832465000    -11.901767000      1.238241000
1       -3.558027000    -11.476455000      0.555841000
6       -3.247541000    -12.832639000      2.180341000
1       -4.292724000    -13.114662000      2.211741000
6       -2.363805000    -13.416392000      3.087741000
6       -1.018936000    -13.013593000      3.000041000
1       -0.295425000    -13.437897000      3.685141000
6       -0.595090000    -12.089286000      2.061541000
1        0.451404000    -11.812840000      2.025341000
8        1.412533000     -3.808811000      5.340847000
1        0.481914000     -4.073973000      5.381254000
5        2.053104000     -4.199835000      4.202534000
8        3.211185000     -3.530902000      3.896504000
1        3.473994000     -2.866678000      4.545571000
6       -1.086209000     -7.579640000     -0.702359000
1       -0.713084000     -6.772332000     -1.335994000
1       -1.890592000     -7.178889000     -0.082012000
1        0.321063000     -9.614860000      1.709997000
6        0.051180000     -8.086281000      0.200841000
6        0.529615000     -6.990581000      1.154841000
6        1.869445000     -6.590324000      1.238241000
1        2.594912000     -7.015530000      0.555841000
6        2.284526000     -5.659352000      2.180341000
1        3.329604000     -5.377425000      2.211741000
6        1.400597000     -5.075170000      3.087519000
6        0.055821000     -5.478392000      3.000041000
1       -0.667695000     -5.054189000      3.685141000
6       -0.367925000     -6.402705000      2.061541000
1       -1.414420000     -6.679151000      2.025341000
6       -0.773845000     -2.896714000      7.767428000
1        0.145724000     -2.734712000      7.230701000
1       -1.192884000     -1.948282000      8.058533000
1       -0.578386000     -3.487949000      8.646197000
6       -1.732184000     -3.610968000      6.898398000
6       -3.069365000     -3.926726000      7.461391000
1       -3.655292000     -4.448952000      6.723896000
1       -2.954808000     -4.546516000      8.334848000
1       -3.568658000     -3.012220000      7.733517000
8       -1.448031000     -3.943842000      5.749710000
8      -11.140493000     -4.954667000     -6.731858000
1      -10.332182000     -4.470432000     -6.910309000
5      -11.780312000     -4.565364000     -5.592659000
8      -12.938540000     -5.233730000     -5.286658000
1      -13.219672000     -5.802330000     -6.009219000
6       -8.641344000     -1.184846000     -0.688159000
1       -9.014468000     -1.992154000     -0.054523000
1       -7.836961000     -1.585597000     -1.308505000
6       -9.245993000      0.481557000     -2.458459000
1      -10.048616000      0.850374000     -3.100514000
6       -9.778733000     -0.678205000     -1.591359000
6      -10.257168000     -1.773905000     -2.545359000
6      -11.596998000     -2.174162000     -2.628759000
1      -12.322465000     -1.748956000     -1.946359000
6      -12.012079000     -3.105134000     -3.570859000
1      -13.057156000     -3.387061000     -3.602259000
6      -11.128343000     -3.688887000     -4.478258000
6       -9.783374000     -3.286093000     -4.390559000
1       -9.059858000     -3.710297000     -5.075659000
6       -9.359628000     -2.361781000     -3.452059000
1       -8.313134000     -2.085334000     -3.415859000
8       -7.351597000      5.917688000     -6.731858000
1       -8.165937000      5.441782000     -6.906507000
5       -6.711779000      5.528384000     -5.592659000
8       -5.553450000      6.196745000     -5.286658000
1       -5.276110000      6.753186000     -6.019717000
6       -9.850648000      2.147860000     -0.688159000
1       -9.477544000      2.955213000     -0.054567000
1      -10.655045000      2.548678000     -1.308443000
1       -8.443443000      0.112630000     -3.100541000
6       -8.713358000      1.641224000     -1.591359000
6       -8.234819000      2.737019000     -2.545359000
6       -6.895088000      3.137282000     -2.628759000
1       -6.169526000      2.711970000     -1.946359000
6       -6.480012000      4.068154000     -3.570859000
1       -5.434829000      4.350176000     -3.602259000
6       -7.363748000      4.651907000     -4.478258000
6       -8.708617000      4.249107000     -4.390559000
1       -9.432128000      4.673411000     -5.075659000
6       -9.132463000      3.324801000     -3.452059000
1      -10.178957000      3.048354000     -3.415859000
8      -14.682224000      2.375957000      5.341341000
1      -14.207010000      1.560678000      5.513413000
5      -14.292920000      3.015776000      4.202142000
8      -14.961280000      4.174105000      3.896141000
1      -15.529009000      4.456370000      4.618899000
6      -10.912396000     -0.123092000     -0.702359000
1      -11.719705000      0.250033000     -1.335994000
1      -11.313125000     -0.927520000     -0.082055000
6       -9.245993000      0.481557000      1.067941000
1       -8.877157000      1.284135000      1.710042000
6      -10.405760000      1.014197000      0.200841000
6      -11.501454000      1.492731000      1.154841000
6      -11.901717000      2.832462000      1.238241000
1      -11.476506000      3.558029000      0.555841000
6      -12.832689000      3.247543000      2.180341000
1      -13.114612000      4.292721000      2.211741000
6      -13.416442000      2.363808000      3.087741000
6      -13.013644000      1.018939000      3.000041000
1      -13.437847000      0.295422000      3.685141000
6      -12.089336000      0.595092000      2.061541000
1      -11.812890000     -0.451402000      2.025341000
8       -3.808860000     -1.412530000      5.340847000
1       -4.074044000     -0.481918000      5.381265000
5       -4.199883000     -2.053100000      4.202535000
8       -3.530953000     -3.211183000      3.896504000
1       -2.866722000     -3.473986000      4.545568000
6       -7.579690000      1.086211000     -0.702359000
1       -6.772337000      0.713108000     -1.335950000
1       -7.178850000      1.890565000     -0.082031000
1       -9.614900000     -0.321038000      1.709979000
6       -8.086331000     -0.051177000      0.200841000
6       -6.990531000     -0.529617000      1.154841000
6       -6.590273000     -1.869447000      1.238241000
1       -7.015580000     -2.594910000      0.555841000
6       -5.659402000     -2.284523000      2.180341000
1       -5.377374000     -3.329606000      2.211741000
6       -5.075221000     -1.400594000      3.087519000
6       -5.478443000     -0.055819000      3.000041000
1       -5.054139000      0.667692000      3.685141000
6       -6.402754000      0.367928000      2.061541000
1       -6.679201000      1.414422000      2.025341000
6       -2.896761000      0.773848000      7.767427000
1       -2.734761000     -0.145722000      7.230701000
1       -1.948308000      1.192848000      8.058510000
1       -3.487929000      0.578373000      8.646241000
6       -3.611018000      1.732186000      6.898398000
6       -3.926677000      3.069362000      7.461392000
1       -4.448977000      3.655268000      6.723931000
1       -4.546466000      2.954806000      8.334848000
1       -3.012200000      3.568699000      7.733538000
8       -3.943893000      1.448036000      5.749709000

384
1'-Urea tetramer
6        3.291873000      3.177560000      1.944450000
1        2.560999000      3.595779000      1.263479000
6        5.547111000      2.856429000      2.682279000
1        6.607276000      3.038791000      2.557279000
6        2.848470000      2.297329000      2.946440000
1        1.798459000      2.034417000      2.987803000
6        5.119595000      2.012850000      3.660679000
1        5.840207000      1.516390000      4.298779000
8        2.004860000      0.260569000      5.069978000
6        3.869076000     -0.172605000      7.192779000
1        4.766819000     -0.322511000      7.768579000
1        3.448560000     -1.127835000      6.926979000
1        3.154262000      0.386222000      7.773079000
8        4.181193000      0.548644000      6.003578000
1        1.307446000      0.790531000      4.658543000
6        4.585800000      3.525139000      1.794279000
6        5.126453000      4.589194000      0.848579000
6        6.242056000      4.036024000     -0.053721000
1        7.026874000      3.599386000      0.567379000
1        5.835328000      3.244064000     -0.686021000
6        5.715120000      5.715120000      1.726579000
1        6.497958000      5.305493000      2.368279000
6        3.687349000      1.769399000      3.853683000
5        3.281612000      0.894986000      5.073579000
6        8.138375000      8.252643000      1.944479000
1        8.869240000      7.834460000      1.263479000
6        5.883128000      8.573811000      2.682279000
1        4.822963000      8.391448000      2.557279000
6        8.581801000      9.132779000      2.946479000
1        9.631572000      9.395823000      2.987879000
6        6.310645000      9.417390000      3.660679000
1        5.590033000      9.913849000      4.298779000
8        9.425380000     11.169671000      5.069979000
6        7.561164000     11.602844000      7.192779000
1        6.663421000     11.752751000      7.768579000
1        7.981680000     12.558075000      6.926979000
1        8.275978000     11.044018000      7.773079000
8        7.249047000     10.881596000      6.003579000
1        9.950334000     10.924845000      4.307272000
6        6.844440000      7.905100000      1.794279000
6        6.303786000      6.841046000      0.848579000
6        5.188184000      7.394216000     -0.053721000
1        4.403366000      7.830854000      0.567379000
1        5.594912000      8.186175000     -0.686021000
1        4.932282000      6.124747000      2.368279000
6        7.742890000      9.660846000      3.853679000
5        8.148628000     10.535255000      5.073579000
6        8.252643000      3.291865000     -2.029121000
1        7.834460000      2.560999000     -1.348121000
6        8.573811000      5.547111000     -2.766921000
1        8.391448000      6.607276000     -2.641921000
6        9.132779000      2.848438000     -3.031121000
1        9.395823000      1.798668000     -3.072521000
6        9.417390000      5.119595000     -3.745321000
1        9.913849000      5.840207000     -4.383421000
8       11.169671000      2.004860000     -5.154621000
6       11.602844000      3.869076000     -7.277421000
1       11.752751000      4.766819000     -7.853221000
1       12.558075000      3.448560000     -7.011621000
1       11.044018000      3.154262000     -7.857721000
8       10.881596000      4.181193000     -6.088221000
1       10.575003000      1.314412000     -4.847055000
6        7.905100000      4.585800000     -1.878921000
6        6.841046000      5.126453000     -0.933221000
6        7.394216000      6.242056000     -0.030921000
1        7.830854000      7.026874000     -0.652021000
1        8.186175000      5.835328000      0.601379000
6        5.715120000      5.715120000     -1.811221000
1        6.124747000      6.497958000     -2.452921000
6        9.660846000      3.687350000     -3.938321000
5       10.535255000      3.281612000     -5.158222000
6        3.177596000      8.138375000     -2.029121000
1        3.595779000      8.869240000     -1.348121000
6        2.856429000      5.883128000     -2.766921000
1        3.038791000      4.822963000     -2.641921000
6        2.297461000      8.581801000     -3.031121000
1        2.034417000      9.631572000     -3.072521000
6        2.012850000      6.310645000     -3.745321000
1        1.516390000      5.590033000     -4.383421000
8        0.260569000      9.425380000     -5.154621000
6       -0.172605000      7.561164000     -7.277421000
1       -0.322511000      6.663421000     -7.853221000
1       -1.127835000      7.981680000     -7.011621000
1        0.386222000      8.275978000     -7.857721000
8        0.548644000      7.249047000     -6.088221000
1        0.711601000     10.015777000     -4.544700000
6        3.525139000      6.844440000     -1.878921000
6        4.589194000      6.303786000     -0.933221000
6        4.036024000      5.188184000     -0.030921000
1        3.599386000      4.403366000     -0.652021000
1        3.244064000      5.594912000      0.601379000
1        5.305493000      4.932282000     -2.452921000
6        1.769393000      7.742890000     -3.938321000
5        0.894985000      8.148628000     -5.158221000
8        0.000000000      0.000000000      3.245092000
6        0.000000000      0.000000000      2.058583000
7       -1.017501000     -0.491562000      1.332165000
1       -1.909110000     -0.575077000      1.797275000
1       -1.077082000     -0.261736000      0.352674000
7        1.017501000      0.491562000      1.332165000
1        1.909110000      0.575077000      1.797275000
1        1.077082000      0.261736000      0.352674000
6        8.252643000     -8.138375000      1.944479000
1        7.834460000     -8.869240000      1.263479000
6        8.573811000     -5.883128000      2.682279000
1        8.391448000     -4.822963000      2.557279000
6        9.132779000     -8.581801000      2.946479000
1        9.395823000     -9.631572000      2.987879000
6        9.417390000     -6.310645000      3.660679000
1        9.913849000     -5.590033000      4.298779000
8       11.169671000     -9.425380000      5.069979000
6       11.602844000     -7.561164000      7.192779000
1       11.752751000     -6.663421000      7.768579000
1       12.558075000     -7.981680000      6.926979000
1       11.044018000     -8.275978000      7.773079000
8       10.881596000     -7.249047000      6.003579000
1       10.924428000     -9.950304000      4.307380000
6        7.905100000     -6.844440000      1.794279000
6        6.841046000     -6.303786000      0.848579000
6        7.394216000     -5.188184000     -0.053721000
1        7.830854000     -4.403366000      0.567379000
1        8.186175000     -5.594912000     -0.686021000
6        5.715120000     -5.715120000      1.726579000
1        6.124747000     -4.932282000      2.368279000
6        9.660846000     -7.742890000      3.853679000
5       10.535255000     -8.148628000      5.073579000
6        3.177596000     -3.291865000      1.944479000
1        3.595779000     -2.560999000      1.263479000
6        2.856429000     -5.547111000      2.682279000
1        3.038791000     -6.607276000      2.557279000
6        2.297461000     -2.848438000      2.946479000
1        2.034417000     -1.798668000      2.987879000
6        2.012850000     -5.119595000      3.660679000
1        1.516390000     -5.840207000      4.298779000
8        0.260615000     -2.004655000      5.069879000
6       -0.172605000     -3.869076000      7.192779000
1       -0.322511000     -4.766819000      7.768579000
1       -1.127835000     -3.448560000      6.926979000
1        0.386222000     -3.154262000      7.773079000
8        0.548634000     -4.181198000      6.003570000
1        0.806150000     -1.311080000      4.673805000
6        3.525139000     -4.585800000      1.794279000
6        4.589194000     -5.126453000      0.848579000
6        4.036024000     -6.242056000     -0.053721000
1        3.599386000     -7.026874000      0.567379000
1        3.244064000     -5.835328000     -0.686021000
1        5.305493000     -6.497958000      2.368279000
6        1.769397000     -3.687348000      3.853681000
5        0.895003000     -3.281603000      5.073528000
6        8.138375000     -3.177596000     -2.029121000
1        8.869240000     -3.595779000     -1.348121000
6        5.883128000     -2.856429000     -2.766921000
1        4.822963000     -3.038791000     -2.641921000
6        8.581801000     -2.297461000     -3.031121000
1        9.631572000     -2.034417000     -3.072521000
6        6.310645000     -2.012850000     -3.745321000
1        5.590033000     -1.516390000     -4.383421000
8        9.425380000     -0.260569000     -5.154621000
6        7.561164000      0.172605000     -7.277421000
1        6.663421000      0.322511000     -7.853221000
1        7.981680000      1.127835000     -7.011621000
1        8.275978000     -0.386222000     -7.857721000
8        7.249047000     -0.548644000     -6.088221000
1       10.015950000     -0.712105000     -4.545223000
6        6.844440000     -3.525139000     -1.878921000
6        6.303786000     -4.589194000     -0.933221000
6        5.188184000     -4.036024000     -0.030921000
1        4.403366000     -3.599386000     -0.652021000
1        5.594912000     -3.244064000      0.601379000
6        5.715120000     -5.715120000     -1.811221000
1        4.932282000     -5.305493000     -2.452921000
6        7.742890000     -1.769393000     -3.938321000
5        8.148628000     -0.894985000     -5.158221000
6        3.291865000     -8.252643000     -2.029121000
1        2.560999000     -7.834460000     -1.348121000
6        5.547111000     -8.573811000     -2.766921000
1        6.607276000     -8.391448000     -2.641921000
6        2.848438000     -9.132779000     -3.031121000
1        1.798668000     -9.395823000     -3.072521000
6        5.119595000     -9.417390000     -3.745321000
1        5.840207000     -9.913849000     -4.383421000
8        2.004860000    -11.169671000     -5.154621000
6        3.869076000    -11.602844000     -7.277421000
1        4.766819000    -11.752751000     -7.853221000
1        3.448560000    -12.558075000     -7.011621000
1        3.154262000    -11.044018000     -7.857721000
8        4.181193000    -10.881596000     -6.088221000
1        1.314926000    -10.575352000     -4.845353000
6        4.585800000     -7.905100000     -1.878921000
6        5.126453000     -6.841046000     -0.933221000
6        6.242056000     -7.394216000     -0.030921000
1        7.026874000     -7.830854000     -0.652021000
1        5.835328000     -8.186175000      0.601379000
1        6.497958000     -6.124747000     -2.452921000
6        3.687350000     -9.660846000     -3.938321000
5        3.281612000    -10.535255000     -5.158222000
6       -8.138375000     -8.252643000      1.944479000
1       -8.869240000     -7.834460000      1.263479000
6       -5.883128000     -8.573811000      2.682279000
1       -4.822963000     -8.391448000      2.557279000
6       -8.581801000     -9.132779000      2.946479000
1       -9.631572000     -9.395823000      2.987879000
6       -6.310645000     -9.417390000      3.660679000
1       -5.590033000     -9.913849000      4.298779000
8       -9.425380000    -11.169671000      5.069979000
6       -7.561164000    -11.602844000      7.192779000
1       -6.663421000    -11.752751000      7.768579000
1       -7.981680000    -12.558075000      6.926979000
1       -8.275978000    -11.044018000      7.773079000
8       -7.249047000    -10.881596000      6.003579000
1       -9.950334000    -10.924845000      4.307272000
6       -6.844440000     -7.905100000      1.794279000
6       -6.303786000     -6.841046000      0.848579000
6       -5.188184000     -7.394216000     -0.053721000
1       -4.403366000     -7.830854000      0.567379000
1       -5.594912000     -8.186175000     -0.686021000
6       -5.715120000     -5.715120000      1.726579000
1       -4.932282000     -6.124747000      2.368279000
6       -7.742890000     -9.660846000      3.853679000
5       -8.148628000    -10.535255000      5.073579000
6       -3.291873000     -3.177560000      1.944450000
1       -2.560999000     -3.595779000      1.263479000
6       -5.547111000     -2.856429000      2.682279000
1       -6.607276000     -3.038791000      2.557279000
6       -2.848470000     -2.297329000      2.946440000
1       -1.798459000     -2.034417000      2.987803000
6       -5.119595000     -2.012850000      3.660679000
1       -5.840207000     -1.516390000      4.298779000
8       -2.004860000     -0.260569000      5.069978000
6       -3.869076000      0.172605000      7.192779000
1       -4.766819000      0.322511000      7.768579000
1       -3.448560000      1.127835000      6.926979000
1       -3.154262000     -0.386222000      7.773079000
8       -4.181193000     -0.548644000      6.003578000
1       -1.307446000     -0.790531000      4.658543000
6       -4.585800000     -3.525139000      1.794279000
6       -5.126453000     -4.589194000      0.848579000
6       -6.242056000     -4.036024000     -0.053721000
1       -7.026874000     -3.599386000      0.567379000
1       -5.835328000     -3.244064000     -0.686021000
1       -6.497958000     -5.305493000      2.368279000
6       -3.687349000     -1.769399000      3.853683000
5       -3.281612000     -0.894986000      5.073579000
6       -3.177596000     -8.138375000     -2.029121000
1       -3.595779000     -8.869240000     -1.348121000
6       -2.856429000     -5.883128000     -2.766921000
1       -3.038791000     -4.822963000     -2.641921000
6       -2.297461000     -8.581801000     -3.031121000
1       -2.034417000     -9.631572000     -3.072521000
6       -2.012850000     -6.310645000     -3.745321000
1       -1.516390000     -5.590033000     -4.383421000
8       -0.260569000     -9.425380000     -5.154621000
6        0.172605000     -7.561164000     -7.277421000
1        0.322511000     -6.663421000     -7.853221000
1        1.127835000     -7.981680000     -7.011621000
1       -0.386222000     -8.275978000     -7.857721000
8       -0.548644000     -7.249047000     -6.088221000
1       -0.711601000    -10.015777000     -4.544700000
6       -3.525139000     -6.844440000     -1.878921000
6       -4.589194000     -6.303786000     -0.933221000
6       -4.036024000     -5.188184000     -0.030921000
1       -3.599386000     -4.403366000     -0.652021000
1       -3.244064000     -5.594912000      0.601379000
6       -5.715120000     -5.715120000     -1.811221000
1       -5.305493000     -4.932282000     -2.452921000
6       -1.769393000     -7.742890000     -3.938321000
5       -0.894985000     -8.148628000     -5.158221000
6       -8.252643000     -3.291865000     -2.029121000
1       -7.834460000     -2.560999000     -1.348121000
6       -8.573811000     -5.547111000     -2.766921000
1       -8.391448000     -6.607276000     -2.641921000
6       -9.132779000     -2.848438000     -3.031121000
1       -9.395823000     -1.798668000     -3.072521000
6       -9.417390000     -5.119595000     -3.745321000
1       -9.913849000     -5.840207000     -4.383421000
8      -11.169671000     -2.004860000     -5.154621000
6      -11.602844000     -3.869076000     -7.277421000
1      -11.752751000     -4.766819000     -7.853221000
1      -12.558075000     -3.448560000     -7.011621000
1      -11.044018000     -3.154262000     -7.857721000
8      -10.881596000     -4.181193000     -6.088221000
1      -10.575003000     -1.314412000     -4.847055000
6       -7.905100000     -4.585800000     -1.878921000
6       -6.841046000     -5.126453000     -0.933221000
6       -7.394216000     -6.242056000     -0.030921000
1       -7.830854000     -7.026874000     -0.652021000
1       -8.186175000     -5.835328000      0.601379000
1       -6.124747000     -6.497958000     -2.452921000
6       -9.660846000     -3.687350000     -3.938321000
5      -10.535255000     -3.281612000     -5.158222000
6       -8.252643000      8.138375000      1.944479000
1       -7.834460000      8.869240000      1.263479000
6       -8.573811000      5.883128000      2.682279000
1       -8.391448000      4.822963000      2.557279000
6       -9.132779000      8.581801000      2.946479000
1       -9.395823000      9.631572000      2.987879000
6       -9.417390000      6.310645000      3.660679000
1       -9.913849000      5.590033000      4.298779000
8      -11.169671000      9.425380000      5.069979000
6      -11.602844000      7.561164000      7.192779000
1      -11.752751000      6.663421000      7.768579000
1      -12.558075000      7.981680000      6.926979000
1      -11.044018000      8.275978000      7.773079000
8      -10.881596000      7.249047000      6.003579000
1      -10.924428000      9.950304000      4.307380000
6       -7.905100000      6.844440000      1.794279000
6       -6.841046000      6.303786000      0.848579000
6       -7.394216000      5.188184000     -0.053721000
1       -7.830854000      4.403366000      0.567379000
1       -8.186175000      5.594912000     -0.686021000
6       -5.715120000      5.715120000      1.726579000
1       -6.124747000      4.932282000      2.368279000
6       -9.660846000      7.742890000      3.853679000
5      -10.535255000      8.148628000      5.073579000
6       -3.177596000      3.291865000      1.944479000
1       -3.595779000      2.560999000      1.263479000
6       -2.856429000      5.547111000      2.682279000
1       -3.038791000      6.607276000      2.557279000
6       -2.297461000      2.848438000      2.946479000
1       -2.034417000      1.798668000      2.987879000
6       -2.012850000      5.119595000      3.660679000
1       -1.516390000      5.840207000      4.298779000
8       -0.260615000      2.004655000      5.069879000
6        0.172605000      3.869076000      7.192779000
1        0.322511000      4.766819000      7.768579000
1        1.127835000      3.448560000      6.926979000
1       -0.386222000      3.154262000      7.773079000
8       -0.548634000      4.181198000      6.003570000
1       -0.806150000      1.311080000      4.673805000
6       -3.525139000      4.585800000      1.794279000
6       -4.589194000      5.126453000      0.848579000
6       -4.036024000      6.242056000     -0.053721000
1       -3.599386000      7.026874000      0.567379000
1       -3.244064000      5.835328000     -0.686021000
1       -5.305493000      6.497958000      2.368279000
6       -1.769397000      3.687348000      3.853681000
5       -0.895003000      3.281603000      5.073528000
6       -8.138375000      3.177596000     -2.029121000
1       -8.869240000      3.595779000     -1.348121000
6       -5.883128000      2.856429000     -2.766921000
1       -4.822963000      3.038791000     -2.641921000
6       -8.581801000      2.297461000     -3.031121000
1       -9.631572000      2.034417000     -3.072521000
6       -6.310645000      2.012850000     -3.745321000
1       -5.590033000      1.516390000     -4.383421000
8       -9.425380000      0.260569000     -5.154621000
6       -7.561164000     -0.172605000     -7.277421000
1       -6.663421000     -0.322511000     -7.853221000
1       -7.981680000     -1.127835000     -7.011621000
1       -8.275978000      0.386222000     -7.857721000
8       -7.249047000      0.548644000     -6.088221000
1      -10.015950000      0.712105000     -4.545223000
6       -6.844440000      3.525139000     -1.878921000
6       -6.303786000      4.589194000     -0.933221000
6       -5.188184000      4.036024000     -0.030921000
1       -4.403366000      3.599386000     -0.652021000
1       -5.594912000      3.244064000      0.601379000
6       -5.715120000      5.715120000     -1.811221000
1       -4.932282000      5.305493000     -2.452921000
6       -7.742890000      1.769393000     -3.938321000
5       -8.148628000      0.894985000     -5.158221000
6       -3.291865000      8.252643000     -2.029121000
1       -2.560999000      7.834460000     -1.348121000
6       -5.547111000      8.573811000     -2.766921000
1       -6.607276000      8.391448000     -2.641921000
6       -2.848438000      9.132779000     -3.031121000
1       -1.798668000      9.395823000     -3.072521000
6       -5.119595000      9.417390000     -3.745321000
1       -5.840207000      9.913849000     -4.383421000
8       -2.004860000     11.169671000     -5.154621000
6       -3.869076000     11.602844000     -7.277421000
1       -4.766819000     11.752751000     -7.853221000
1       -3.448560000     12.558075000     -7.011621000
1       -3.154262000     11.044018000     -7.857721000
8       -4.181193000     10.881596000     -6.088221000
1       -1.314926000     10.575352000     -4.845353000
6       -4.585800000      7.905100000     -1.878921000
6       -5.126453000      6.841046000     -0.933221000
6       -6.242056000      7.394216000     -0.030921000
1       -7.026874000      7.830854000     -0.652021000
1       -5.835328000      8.186175000      0.601379000
1       -6.497958000      6.124747000     -2.452921000
6       -3.687350000      9.660846000     -3.938321000
5       -3.281612000     10.535255000     -5.158222000

194
1'-W dimer
8       -3.302538000     -5.993803000      2.578168000
8       -1.760507000     -5.214742000      0.988994000
1       -1.277552000     -6.048587000      0.846351000
6       -6.361023000      0.130923000     -0.771317000
1       -6.068490000     -0.504103000     -1.610148000
1       -5.501312000      0.746088000     -0.497668000
6       -6.761406000     -0.751135000      0.423074000
6       -7.961917000     -1.620512000     -0.002807000
1       -8.257095000     -2.263081000      0.829309000
6       -5.648344000     -1.714361000      0.842658000
6       -4.496364000     -1.903990000      0.104529000
1       -4.284697000     -1.241329000     -0.725522000
6       -3.597335000     -2.931342000      0.403922000
1       -2.705933000     -3.048497000     -0.199878000
6       -3.820991000     -3.806760000      1.459683000
6       -4.943651000     -3.557988000      2.251221000
1       -5.117846000     -4.174678000      3.124300000
6       -5.840910000     -2.547737000      1.953441000
1       -6.706153000     -2.399403000      2.587671000
6       -2.627350000     -7.248509000      2.800175000
1       -3.193522000     -8.046311000      2.349685000
1       -2.536565000     -7.425019000      3.858721000
1       -1.646163000     -7.210681000      2.357576000
5       -2.902250000     -5.065693000      1.689617000
8      -12.620532000     -5.990625000     -2.590547000
8      -14.162693000     -5.214289000     -1.000121000
1      -14.379312000     -4.477541000     -0.429090000
6       -9.563119000      0.129452000      0.768409000
1       -9.855540000     -0.506922000      1.606257000
1      -10.422938000      0.744887000      0.495711000
6       -9.162581000     -0.750690000     -0.427344000
1       -7.666625000     -2.261743000     -0.835914000
6      -10.275473000     -1.713463000     -0.848416000
6      -11.427420000     -1.904434000     -0.110581000
1      -11.639204000     -1.243095000      0.720494000
6      -12.326268000     -2.931481000     -0.411560000
1      -13.217649000     -3.049726000      0.192057000
6      -12.102439000     -3.805245000     -1.468648000
6      -10.979842000     -3.555035000     -2.259825000
1      -10.805537000     -4.170344000     -3.133857000
6      -10.082760000     -2.545087000     -1.960485000
1       -9.217544000     -2.395621000     -2.594485000
6      -13.295491000     -7.245112000     -2.814481000
1      -12.729179000     -8.043509000     -2.365224000
1      -13.386246000     -7.420002000     -3.873299000
1      -14.276685000     -7.208140000     -2.371825000
5      -13.020997000     -5.063947000     -1.700582000
8      -10.546977000      6.282958000      4.662301000
8       -8.957083000      5.504207000      6.203793000
1       -8.385836000      4.767354000      6.419448000
6       -7.192211000      0.163218000      1.599620000
1       -6.353927000      0.798766000      1.892588000
1       -7.465330000     -0.452770000      2.458909000
6       -8.387361000      1.044522000      1.199840000
6       -7.962228000      1.915087000     -0.000075000
1       -8.794897000      2.557141000     -0.294814000
6       -8.807774000      2.006625000      2.313561000
6       -8.069808000      2.196100000      3.465671000
1       -7.239187000      1.534010000      3.676885000
6       -8.370085000      3.222579000      4.365403000
1       -7.766386000      3.339643000      5.256885000
6       -9.426575000      4.097258000      4.142327000
6      -10.217922000      3.848556000      3.019515000
1      -11.091533000      4.464613000      2.845741000
6       -9.919274000      2.839176000      2.121564000
1      -10.553375000      2.690888000      1.256220000
6      -10.770053000      7.537017000      5.338340000
1      -10.320250000      8.335594000      4.772716000
1      -11.828750000      7.712553000      5.429246000
1      -10.327422000      7.498898000      6.319502000
5       -9.657646000      5.355328000      5.061968000
8       -5.378251000      6.290613000     -4.655697000
8       -6.968008000      5.513964000     -6.198390000
1       -7.537834000      4.776571000     -6.415980000
6       -8.731938000      0.165557000     -1.602475000
1       -9.570333000      0.801408000     -1.894461000
1       -8.458710000     -0.449055000     -2.462715000
6       -7.536943000      1.046452000     -1.201334000
1       -7.129673000      2.556832000      0.295656000
6       -7.116699000      2.010349000     -2.313567000
6       -7.854699000      2.201474000     -3.465383000
1       -8.685204000      1.539564000     -3.677620000
6       -7.554603000      3.229394000     -4.363527000
1       -8.158322000      3.347730000     -5.254828000
6       -6.498268000      4.103914000     -4.139101000
6       -5.706876000      3.853617000     -3.016674000
1       -4.833374000      4.469559000     -2.841948000
6       -6.005347000      2.842798000     -2.120284000
1       -5.371219000      2.693285000     -1.255170000
6       -5.155396000      7.545754000     -5.329797000
1       -5.605340000      8.343376000     -4.762939000
1       -4.096729000      7.721617000     -5.420431000
1       -5.598020000      7.509073000     -6.311017000
5       -6.267418000      5.363444000     -5.056796000
8       -0.000397000     -6.980122000     -0.007174000
1        0.487391000     -7.733136000      0.331386000
1        0.661370000     -6.399305000     -0.429600000
8       -0.000567000     -3.416002000     -0.004194000
1       -0.701832000     -3.978513000      0.377592000
1       -0.036293000     -2.574140000      0.453305000
8        3.302530000     -5.989484000     -2.589796000
8        1.761257000     -5.213500000     -0.998086000
1        1.355512000     -4.416234000     -0.602305000
6        6.359653000      0.130855000      0.768752000
1        6.067232000     -0.505518000      1.606600000
1        5.499834000      0.746290000      0.496053000
6        6.760191000     -0.749286000     -0.427001000
6        7.960855000     -1.619109000     -0.002464000
1        8.256147000     -2.260339000     -0.835571000
6        5.647299000     -1.712059000     -0.848073000
6        4.495352000     -1.903031000     -0.110238000
1        4.283568000     -1.241692000      0.720836000
6        3.596504000     -2.930078000     -0.411217000
1        2.705123000     -3.048323000      0.192400000
6        3.820429000     -3.803938000     -1.468172000
6        4.942930000     -3.553632000     -2.259482000
1        5.117234000     -4.168941000     -3.133514000
6        5.840012000     -2.543684000     -1.960142000
1        6.705228000     -2.394217000     -2.594142000
6        2.627281000     -7.243708000     -2.814138000
1        3.193592000     -8.042106000     -2.364882000
1        2.536526000     -7.418598000     -3.872956000
1        1.646086000     -7.206737000     -2.371482000
5        2.900613000     -5.061750000     -1.701929000
8       12.620241000     -5.992393000      2.578522000
8       14.162265000     -5.213329000      0.989297000
1       14.378962000     -4.475899000      0.419171000
6        9.561748000      0.132327000     -0.770974000
1        9.854282000     -0.502700000     -1.609805000
1       10.421459000      0.747491000     -0.497325000
6        9.161366000     -0.749732000      0.423417000
1        7.665677000     -2.261678000      0.829652000
6       10.274428000     -1.712958000      0.843001000
6       11.426408000     -1.902586000      0.104872000
1       11.638075000     -1.239926000     -0.725180000
6       12.325437000     -2.929939000      0.404264000
1       13.216839000     -3.047094000     -0.199535000
6       12.101763000     -3.805374000      1.460001000
6       10.979121000     -3.556585000      2.251563000
1       10.804926000     -4.173275000      3.124643000
6       10.081861000     -2.546333000      1.953784000
1        9.216619000     -2.398000000      2.588014000
6       13.295421000     -7.247106000      2.800517000
1       12.729250000     -8.044908000      2.350028000
1       13.386207000     -7.423616000      3.859064000
1       14.276609000     -7.209277000      2.357919000
5       13.020542000     -5.064271000      1.689989000
8       10.544521000      6.292016000     -4.655354000
8        8.954764000      5.515368000     -6.198047000
1        8.383297000      4.779082000     -6.415076000
6        7.190834000      0.166960000     -1.602132000
1        6.352439000      0.802812000     -1.894118000
1        7.464062000     -0.447652000     -2.462372000
6        8.385829000      1.047855000     -1.200991000
6        7.960543000      1.916490000      0.000268000
1        8.793099000      2.558235000      0.295999000
6        8.806072000      2.011752000     -2.313224000
6        8.068073000      2.202877000     -3.465040000
1        7.237568000      1.540967000     -3.677277000
6        8.368169000      3.230798000     -4.363185000
1        7.764450000      3.349133000     -5.254485000
6        9.424504000      4.105318000     -4.138758000
6       10.215896000      3.855020000     -3.016331000
1       11.089398000      4.470962000     -2.841605000
6        9.917425000      2.844201000     -2.119941000
1       10.551553000      2.694688000     -1.254827000
6       10.767376000      7.547157000     -5.329454000
1       10.317432000      8.344779000     -4.762596000
1       11.826043000      7.723020000     -5.420088000
1       10.324751000      7.510476000     -6.310674000
5        9.655354000      5.364847000     -5.056453000
8        5.375795000      6.284362000      4.662644000
8        6.965689000      5.505611000      6.204135000
1        7.536803000      4.768742000      6.420054000
6        8.730561000      0.164622000      1.599962000
1        9.568845000      0.800169000      1.892931000
1        8.457442000     -0.451366000      2.459252000
6        7.535411000      1.045925000      1.200183000
1        7.127875000      2.558545000     -0.294471000
6        7.114998000      2.008028000      2.313904000
6        7.852964000      2.197503000      3.466014000
1        8.683585000      1.535413000      3.677228000
6        7.552687000      3.223982000      4.365746000
1        8.156385000      3.341047000      5.257228000
6        6.496197000      4.098662000      4.142670000
6        5.704850000      3.849959000      3.019858000
1        4.831239000      4.466017000      2.846084000
6        6.003498000      2.840579000      2.121907000
1        5.369397000      2.692291000      1.256563000
6        5.152719000      7.538420000      5.338683000
1        5.602522000      8.336997000      4.773058000
1        4.094021000      7.713957000      5.429588000
1        5.595350000      7.500301000      6.319845000
5        6.265126000      5.356731000      5.062310000

332
1-diox motif 1
8       -1.512420000      1.223802000      1.906845000
1       -1.893748000      2.089275000      1.741118000
6       -6.696278000      2.843633000      9.723504000
1       -7.330677000      3.249857000     10.514150000
1       -6.076675000      2.058026000     10.160904000
6       -5.798685000      2.784081000      6.885202000
6       -8.436584000      3.365226000      8.033653000
1       -9.077283000      3.773154000      8.818273000
8       -1.126519000     -0.518584000      3.261729000
1       -1.352013000     -1.038832000      4.034079000
6       -7.578279000      2.240814000      8.618073000
6       -4.966584000      3.365235000      8.033644000
1       -4.321687000      4.151521000      7.635640000
6       -4.851086000      2.186348000      5.855049000
6       -6.685781000      1.685583000      7.500185000
1       -7.313982000      1.250591000      6.720073000
1       -6.052278000      0.892695000      7.903121000
6       -8.436575000      1.113511000      9.173349000
6       -4.000683000      1.158758000      6.228800000
1       -4.063579000      0.747735000      7.228868000
6       -4.751391000      2.667484000      4.537324000
1       -5.420994000      3.446346000      4.193822000
6       -3.079383000      0.653623000      5.343087000
1       -2.445080000     -0.162021000      5.667628000
6       -7.924671000      0.001140000      9.764000000
1       -6.855670000     -0.037866000      9.933318000
6       -3.801192000      2.146566000      3.677087000
1       -3.741295000      2.543325000      2.671177000
6       -2.919072000      1.142923000      4.044719000
6      -10.559971000     -0.036487000      9.381216000
1      -11.626972000     -0.051649000      9.196209000
5      -11.084963000     -2.353515000     10.166745000
5       -1.858820000      0.638375000      3.065963000
6       -8.678067000     -1.078577000     10.157747000
1       -8.198863000     -1.930291000     10.624465000
8      -12.184765000     -2.456135000      9.461857000
1      -12.754128000     -3.206357000      9.640538000
6      -10.024567000     -1.081383000      9.966263000
6       -9.851275000      1.078823000      8.991425000
1      -10.365279000      1.923452000      8.549467000
8      -10.670258000     -3.288496000     11.022984000
1      -11.213279000     -4.073407000     11.125110000
8       -1.512374000      5.506906000     14.160554000
1       -1.921504000      4.657464000     14.330373000
6       -6.696290000      3.886959000      6.343846000
1       -7.330691000      3.480678000      5.553334000
1       -6.076693000      4.672570000      5.906443000
6       -5.798683000      3.946516000      9.182143000
1       -9.077285000      2.957333000      7.249128000
8       -1.126482000      7.249182000     12.805570000
1       -1.383965000      7.750025000     12.030725000
6       -7.578288000      4.489774000      7.449282000
1       -4.321681000      2.579084000      8.431698000
6       -4.851082000      4.544162000     10.212330000
6       -6.685787000      5.044917000      8.567204000
1       -7.313986000      5.479998000      9.347280000
1       -6.052290000      5.837808000      8.164264000
6       -8.436593000      5.616980000      6.894049000
6       -4.000685000      5.571848000      9.838536000
1       -4.063589000      5.982872000      8.838469000
6       -4.751377000      4.063119000     11.530016000
1       -5.420874000      3.284253000     11.873521000
6       -3.079384000      6.076989000     10.724245000
1       -2.445087000      6.892544000     10.399739000
6       -7.924697000      6.729446000      6.303356000
1       -6.855698000      6.768365000      6.134071000
6       -3.801176000      4.583950000     12.390287000
1       -3.741273000      4.187191000     13.396196000
6       -2.919180000      5.587778000     12.022692000
6      -10.559997000      6.766966000      6.686192000
1      -11.626996000      6.782123000      6.871204000
5      -11.085005000      9.083992000      5.900666000
5       -1.858779000      6.092157000     13.001310000
6       -8.678101000      7.809159000      5.909613000
1       -8.198905000      8.660875000      5.442893000
8      -12.184803000      9.186605000      6.605560000
1      -12.752497000      9.938924000      6.430496000
6      -10.024601000      7.811865000      6.101142000
6       -9.851293000      5.651622000      7.075887000
1      -10.365289000      4.807028000      7.517940000
8      -10.670309000     10.019067000      5.044387000
1      -11.211339000     10.805889000      4.946391000
8       11.611645000     -5.892081000      9.492118000
1       11.198960000     -6.740284000      9.659749000
6        6.427729000     -7.511989000      1.675502000
1        5.793428000     -7.918217000      0.884859000
1        7.047326000     -6.726378000      1.238100000
6        7.325336000     -7.452432000      4.513800000
6        4.687435000     -8.033630000      3.365270000
1        4.046734000     -8.441562000      2.580653000
8       11.997537000     -4.149805000      8.137134000
1       11.737287000     -3.649876000      7.362513000
6        5.545730000     -6.909174000      2.780938000
6        8.157435000     -8.033620000      3.365262000
1        8.802338000     -8.819902000      3.763262000
6        8.272937000     -6.854732000      5.543856000
6        6.438232000     -6.353978000      3.898729000
1        5.810033000     -5.918988000      4.678844000
1        7.071729000     -5.561048000      3.495882000
6        4.687426000     -5.781914000      2.225574000
6        9.123334000     -5.827138000      5.170100000
1        9.060430000     -5.416076000      4.170125000
6        8.372642000     -7.335829000      6.861672000
1        7.703045000     -8.114733000      7.205085000
6       10.044634000     -5.321998000      6.055809000
1       10.678931000     -4.506311000      5.731357000
6        5.199321000     -4.669502000      1.635012000
1        6.268321000     -4.630490000      1.465689000
6        9.322843000     -6.814906000      7.721905000
1        9.382746000     -7.211664000      8.727814000
6       10.204839000     -5.811208000      7.354256000
6        2.564022000     -4.631928000      2.017717000
1        1.497023000     -4.616733000      2.202822000
5        2.039017000     -2.314973000      1.232115000
5       11.265240000     -5.306830000      8.332874000
6        4.445918000     -3.589789000      1.241269000
1        4.925114000     -2.738073000      0.774549000
8        0.939197000     -2.212267000      1.937150000
1        0.402893000     -1.418917000      1.828286000
6        3.099422000     -3.587024000      1.432676000
6        3.272726000     -5.747234000      2.407505000
1        2.758730000     -6.591866000      2.849465000
8        2.453716000     -1.379625000      0.376088000
1        1.724991000     -0.786437000      0.179834000
8       11.611625000    -10.175234000     -2.761574000
1       11.199915000     -9.326715000     -2.930267000
6        6.427741000     -8.555354000      5.055068000
1        5.793441000     -8.149037000      5.845676000
1        7.047344000     -9.340961000      5.492468000
6        7.325334000     -8.614906000      2.216766000
1        4.046736000     -7.625701000      4.149891000
8       11.997533000    -11.917507000     -1.406592000
1       11.738601000    -12.415045000     -0.630056000
6        5.545739000     -9.158173000      3.949637000
1        8.802332000     -7.247427000      2.967296000
6        8.272933000     -9.212508000      1.186667000
6        6.438238000     -9.713272000      2.831803000
1        5.810037000    -10.148357000      2.051730000
1        7.071741000    -10.506199000      3.234647000
6        4.687444000    -10.285345000      4.504966000
6        9.123336000    -10.240190000      1.560456000
1        9.060440000    -10.651252000      2.560432000
6        8.372628000     -8.731503000     -0.131112000
1        7.703125000     -7.952602000     -0.474521000
6       10.044635000    -10.745325000      0.674743000
1       10.678938000    -11.560916000      0.999153000
6        5.199348000    -11.397847000      5.095565000
1        6.268349000    -11.436761000      5.264844000
6        9.322827000     -9.252328000     -0.991387000
1        9.382723000     -8.855570000     -1.997297000
6       10.204831000    -10.256114000     -0.623705000
6        2.564047000    -11.435343000      4.712834000
1        1.497047000    -11.450543000      4.527735000
5        2.039056000    -13.752371000      5.498363000
5       11.265230000    -10.760487000     -1.602328000
6        4.445952000    -12.477564000      5.489311000
1        4.925156000    -13.329277000      5.956029000
8        0.939254000    -13.855029000      4.793382000
1        0.372791000    -14.607822000      4.970240000
6        3.099452000    -12.480239000      5.297881000
6        3.272743000    -10.320033000      4.323043000
1        2.758740000     -9.475404000      3.881085000
8        2.453760000    -14.687444000      6.354640000
1        1.912725000    -15.474275000      6.452379000
8       -0.008337000     -0.000022000      0.000010000
1       -0.576964000     -0.457389000     -0.639506000
1       -0.577007000      0.457367000      0.639472000
8       -1.512416000     -5.506866000    -14.160562000
1       -1.921561000     -4.657433000    -14.330385000
6       -6.696301000     -3.886948000     -6.343828000
1       -7.330700000     -3.480723000     -5.553182000
1       -6.076698000     -4.672555000     -5.906429000
6       -5.798708000     -3.946500000     -9.182130000
6       -8.436607000     -3.365355000     -8.033680000
1       -9.077306000     -2.957426000     -7.249059000
8       -1.126508000     -7.249140000    -12.805581000
1       -1.383978000     -7.749975000    -12.030726000
6       -7.578302000     -4.489767000     -7.449260000
6       -4.966607000     -3.365345000     -8.033689000
1       -4.321710000     -2.579060000     -8.431693000
6       -4.851109000     -4.544233000    -10.212283000
6       -6.685803000     -5.044997000     -8.567147000
1       -7.314004000     -5.479990000     -9.347259000
1       -6.052300000     -5.837885000     -8.164211000
6       -8.436598000     -5.617070000     -6.893984000
6       -4.000705000     -5.571822000     -9.838532000
1       -4.063602000     -5.982846000     -8.838465000
6       -4.751414000     -4.063097000    -11.530008000
1       -5.421017000     -3.284235000    -11.873510000
6       -3.079406000     -6.076958000    -10.724246000
1       -2.445103000     -6.892602000    -10.399705000
6       -7.924693000     -6.729441000     -6.303332000
1       -6.855693000     -6.768447000     -6.134014000
6       -3.801214000     -4.584015000    -12.390245000
1       -3.741318000     -4.187256000    -13.396155000
6       -2.919211000     -5.587747000    -12.022693000
6      -10.559994000     -6.767068000     -6.686116000
1      -11.626994000     -6.782230000     -6.871123000
5      -11.084986000     -9.084096000     -5.900587000
5       -1.858812000     -6.092120000    -13.001316000
6       -8.678089000     -7.809158000     -5.909585000
1       -8.198886000     -8.660871000     -5.442867000
8      -12.184787000     -9.186715000     -6.605475000
1      -12.752478000     -9.939035000     -6.430407000
6      -10.024590000     -7.811964000     -6.101069000
6       -9.851298000     -5.651758000     -7.075907000
1      -10.365301000     -4.807129000     -7.517865000
8      -10.670281000    -10.019077000     -5.044349000
1      -11.211264000    -10.805923000     -4.946289000
8       -1.512422000     -1.223763000     -1.906853000
1       -1.893728000     -2.089246000     -1.741131000
6       -6.696312000     -2.843621000     -9.723486000
1       -7.330713000     -3.249903000    -10.513999000
1       -6.076716000     -2.058011000    -10.160889000
6       -5.798705000     -2.784064000     -6.885189000
1       -9.077307000     -3.773248000     -8.818204000
8       -1.126538000      0.518625000     -3.261740000
1       -1.352048000      1.038881000     -4.034080000
6       -7.578311000     -2.240807000     -8.618050000
1       -4.321703000     -4.151496000     -7.635634000
6       -4.851104000     -2.186418000     -5.855002000
6       -6.685810000     -1.685664000     -7.500129000
1       -7.314009000     -1.250583000     -6.720052000
1       -6.052313000     -0.892773000     -7.903068000
6       -8.436616000     -1.113601000     -9.173283000
6       -4.000708000     -1.158732000     -6.228796000
1       -4.063612000     -0.747709000     -7.228863000
6       -4.751400000     -2.667461000     -4.537317000
1       -5.420897000     -3.446327000     -4.193811000
6       -3.079407000     -0.653592000     -5.343087000
1       -2.445110000      0.161964000     -5.667593000
6       -7.924720000     -0.001135000     -9.763977000
1       -6.855721000      0.037785000     -9.933261000
6       -3.801199000     -2.146631000     -3.677045000
1       -3.741295000     -2.543389000     -2.671136000
6       -2.919087000     -1.142891000     -4.044720000
6      -10.560019000      0.036385000     -9.381141000
1      -11.627019000      0.051542000     -9.196128000
5      -11.085027000      2.353411000    -10.166666000
5       -1.858832000     -0.638338000     -3.065970000
6       -8.678124000      1.078578000    -10.157719000
1       -8.198927000      1.930294000    -10.624440000
8      -12.184826000      2.456024000     -9.461773000
1      -12.754191000      3.206247000     -9.640449000
6      -10.024623000      1.081285000     -9.966190000
6       -9.851315000     -1.078959000     -8.991445000
1      -10.365312000     -1.923553000     -8.549392000
8      -10.670332000      3.288487000    -11.022946000
1      -11.213400000      4.073372000    -11.125010000
8       11.611584000     10.175252000      2.761537000
1       11.199870000      9.326736000      2.930239000
6        6.427669000      8.555344000     -5.055078000
1        5.793368000      8.149116000     -5.845722000
1        7.047266000      9.340954000     -5.492481000
6        7.325276000      8.614901000     -2.216781000
6        4.687375000      8.033703000     -3.365310000
1        4.046674000      7.625771000     -4.149927000
8       11.997476000     11.917527000      1.406554000
1       11.738544000     12.415054000      0.630010000
6        5.545670000      9.158158000     -3.949643000
6        8.157375000      8.033712000     -3.365319000
1        8.802278000      7.247430000     -2.967318000
6        8.272877000      9.212600000     -1.186725000
6        6.438171000      9.713355000     -2.831852000
1        5.809972000     10.148344000     -2.051737000
1        7.071668000     10.506285000     -3.234699000
6        4.687366000     10.285418000     -4.505006000
6        9.123273000     10.240194000     -1.560480000
1        9.060370000     10.651256000     -2.560455000
6        8.372582000      8.731504000      0.131091000
1        7.702985000      7.952599000      0.474505000
6       10.044574000     10.745334000     -0.674772000
1       10.678871000     11.561021000     -0.999224000
6        5.199261000     11.397830000     -5.095569000
1        6.268261000     11.436842000     -5.264892000
6        9.322782000      9.252426000      0.991324000
1        9.382686000      8.855668000      1.997233000
6       10.204779000     10.256124000      0.623675000
6        2.563962000     11.435404000     -4.712863000
1        1.496962000     11.450599000     -4.527759000
5        2.038954000     13.752430000     -5.498389000
5       11.265180000     10.760503000      1.602293000
6        4.445857000     12.477543000     -5.489311000
1        4.925054000     13.329259000     -5.956032000
8        0.939155000     13.855082000     -4.793403000
1        0.372684000     14.607868000     -4.970261000
6        3.099358000     12.480303000     -5.297913000
6        3.272666000     10.320098000     -4.323076000
1        2.758669000      9.475466000     -3.881115000
8        2.453649000     14.687413000     -6.354630000
1        1.912648000     15.474260000     -6.452431000
8       11.611565000      5.892099000     -9.492154000
1       11.198885000      6.740305000     -9.659778000
6        6.427680000      7.511979000     -1.675513000
1        5.793381000      7.918295000     -0.884905000
1        7.047283000      6.726372000     -1.238113000
6        7.325273000      7.452426000     -4.513815000
1        4.046675000      8.441631000     -2.580690000
8       11.997473000      4.149825000     -8.137173000
1       11.737223000      3.649885000     -7.362558000
6        5.545679000      6.909159000     -2.780944000
1        8.802271000      8.819905000     -3.763285000
6        8.272872000      6.854824000     -5.543914000
6        6.438178000      6.354060000     -3.898778000
1        5.809977000      5.918975000     -4.678851000
1        7.071681000      5.561133000     -3.495934000
6        4.687384000      5.781987000     -2.225614000
6        9.123276000      5.827143000     -5.170124000
1        9.060380000      5.416080000     -4.170149000
6        8.372568000      7.335829000     -6.861692000
1        7.703065000      8.114730000     -7.205102000
6       10.044575000      5.322007000     -6.055838000
1       10.678878000      4.506416000     -5.731428000
6        5.199288000      4.669486000     -1.635016000
1        6.268289000      4.630572000     -1.465737000
6        9.322767000      6.815004000     -7.721968000
1        9.382663000      7.211763000     -8.727878000
6       10.204770000      5.811218000     -7.354285000
6        2.563987000      4.631990000     -2.017747000
1        1.496987000      4.616789000     -2.202846000
5        2.038998000      2.315032000     -1.232142000
5       11.265169000      5.306845000     -8.332908000
6        4.445892000      3.589768000     -1.241270000
1        4.925095000      2.738055000     -0.774552000
8        0.939175000      2.212320000     -1.937171000
1        0.402888000      1.418953000     -1.828345000
6        3.099396000      3.587088000     -1.432708000
6        3.272683000      5.747299000     -2.407538000
1        2.758680000      6.591929000     -2.849496000
8        2.453706000      1.379593000     -0.376077000
1        1.724885000      0.786523000     -0.179809000

329
1-diox motif 2
8        3.426289000      9.972839000      8.279779000
1        2.809170000      9.367770000      7.866448000
6        8.985697000      4.244409000      3.095553000
1        9.408428000      3.470903000      2.466466000
1        9.782189000      4.645878000      3.709866000
6        6.670163000      5.886786000      3.993373000
6        7.294038000      4.760935000      1.355492000
1        7.710878000      3.989316000      0.720106000
8        5.525651000     10.654397000      8.665231000
1        6.447610000     10.634404000      8.406010000
6        8.408958000      5.363649000      2.213526000
6        7.294650000      4.761331000      4.825492000
1        6.530361000      4.337530000      5.465275000
6        6.153204000      6.959777000      4.940942000
6        7.795521000      6.450697000      3.106011000
1        7.397207000      7.241931000      2.482990000
1        8.567743000      6.877286000      3.734126000
6        9.501071000      5.984915000      1.354963000
6        7.039422000      7.600591000      5.791113000
1        8.097801000      7.379484000      5.728051000
6        4.792572000      7.301144000      5.040843000
1        4.071020000      6.849231000      4.371422000
6        6.590033000      8.515876000      6.712387000
1        7.316530000      9.008868000      7.346503000
6       10.614330000      6.574126000      1.866599000
1       10.776550000      6.511503000      2.935578000
6        4.373132000      8.215195000      5.991013000
1        3.317923000      8.451387000      6.051072000
6        5.240835000      8.839748000      6.872789000
6       10.318163000      6.819801000     -0.768677000
1       10.173359000      6.936062000     -1.835664000
5       12.268632000      8.296552000     -1.294189000
5        4.714147000      9.806561000      7.933171000
6       11.546065000      7.246678000      1.112958000
1       12.410450000      7.689709000      1.591955000
8       11.742629000      8.776974000     -2.393951000
1       12.308757000      9.302069000     -2.962034000
6       11.388916000      7.356315000     -0.233527000
6        9.369717000      6.115566000     -0.059729000
1        8.529793000      5.664498000     -0.573529000
8       13.502126000      8.589876000     -0.879740000
1       14.026658000      9.181805000     -1.423704000
8       11.164200000     -0.449527000      8.279604000
1       11.781065000      0.157380000      7.868510000
6        5.602963000      5.277719000      3.096031000
1        5.180094000      6.051136000      2.466918000
1        4.806771000      4.876445000      3.710718000
6        7.918813000      3.635547000      3.993410000
1        6.877027000      5.532324000      0.720077000
8        9.064973000     -1.130996000      8.665952000
1        8.142827000     -1.109016000      8.407778000
6        6.179390000      4.158278000      2.214057000
1        8.059135000      5.185139000      5.464909000
6        8.436190000      2.562828000      4.941041000
6        6.793226000      3.071488000      3.106573000
1        7.191236000      2.280058000      2.483593000
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6        7.550189000      1.922152000      5.791671000
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6        9.796774000      2.221429000      5.040540000
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5        9.876220000     -0.283328000      7.933412000
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6        5.217859000      3.405981000     -0.058687000
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8        1.085201000      0.931034000     -0.876496000
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8       -0.452630000    -11.163648000     -8.279524000
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6        4.759705000     -7.293888000     -1.356685000
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8       -1.134212000     -9.064397000     -8.665543000
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6        4.759093000     -7.294284000     -4.826685000
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6        2.560640000     -8.435762000     -4.941667000
6        3.069833000     -6.792913000     -3.107244000
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6        1.919718000     -7.549708000     -5.792055000
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6        2.219267000     -9.796423000     -5.041151000
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6        2.946427000     -3.973660000     -1.868644000
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5        1.224183000     -2.318566000      1.291691000
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8        0.743850000     -2.844245000      2.391739000
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6        3.405162000     -5.217797000      0.058017000
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8        0.930858000     -1.085057000      0.877227000
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8        9.969681000     -3.425653000     -8.282246000
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6        4.242757000     -8.985384000     -3.096700000
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1        4.644048000     -9.781838000     -3.711180000
6        5.884873000     -6.669794000     -3.994855000
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8       10.651126000     -5.524992000     -8.668026000
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6        6.957589000     -6.152776000     -4.942703000
6        6.448959000     -7.795262000     -3.107726000
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1        6.875449000     -8.567390000     -3.736013000
6        5.983769000     -9.500867000     -1.356649000
6        7.598127000     -7.039079000     -5.793115000
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6        7.298928000     -4.792138000     -5.042618000
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6        8.513089000     -6.589549000     -6.714627000
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6        6.572886000    -10.614177000     -1.868526000
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6        8.212702000     -4.372639000     -5.993027000
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6        8.837053000     -5.240370000     -6.875039000
6        6.819189000    -10.318144000      0.766697000
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5        8.296176000    -12.268592000      1.291659000
5        9.803475000     -4.713671000     -7.935669000
6        7.245603000    -11.545875000     -1.115138000
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8        8.776917000    -11.742657000      2.391315000
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6        7.355630000    -11.388810000      0.231325000
6        6.114747000     -9.369655000      0.058013000
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8        8.589350000    -13.502199000      0.877049000
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8       -9.973233000      3.424634000     -8.279510000
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6       -4.244481000      8.985549000     -3.097255000
1       -3.470936000      9.408462000     -2.468340000
1       -4.645989000      9.781862000     -3.711775000
6       -5.886914000      6.669754000     -3.994301000
6       -4.760899000      7.294395000     -1.356671000
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8      -10.654815000      5.523885000     -8.665529000
1      -10.634149000      6.445895000     -8.406498000
6       -5.363805000      8.409095000     -2.214992000
6       -4.761511000      7.293999000     -4.826671000
1       -4.337805000      6.529608000     -5.466258000
6       -6.959964000      6.152520000     -4.941653000
6       -6.450770000      7.795370000     -3.107230000
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1       -6.877482000      8.567354000     -3.735543000
6       -5.984879000      9.501429000     -1.356707000
6       -7.600887000      7.038574000     -5.792041000
1       -7.379859000      8.096917000     -5.729301000
6       -7.301338000      4.791859000     -5.041137000
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6       -8.516173000      6.588834000     -6.713128000
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6       -6.574177000     10.614622000     -1.868630000
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6       -8.215447000      4.372142000     -5.991128000
1       -8.451643000      3.316917000     -6.050866000
6       -8.840110000      5.239673000     -6.873117000
6       -6.819633000     10.319137000      0.766747000
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5       -8.296352000     12.269759000      1.291785000
5       -9.806989000      4.712677000     -7.933286000
6       -7.246627000     11.546492000     -1.115218000
1       -7.689772000     12.410684000     -1.594438000
8       -8.776789000     11.744021000      2.391729000
1       -9.301141000     12.310736000      2.959900000
6       -7.356180000     11.389735000      0.231319000
6       -6.115442000      9.370485000      0.058031000
1       -5.664341000      8.530711000      0.572047000
8       -8.589756000     13.503217000      0.876996000
1       -9.181667000     14.027659000      1.421063000
8        0.449077000     11.162629000     -8.282232000
1       -0.157717000     11.779125000     -7.870395000
6       -5.277846000      5.602898000     -3.096687000
1       -6.051253000      5.180074000     -2.467402000
1       -4.876556000      4.806445000     -3.711167000
6       -3.635730000      7.918488000     -3.994841000
1       -5.532332000      6.877515000     -0.721087000
8        1.130523000      9.063290000     -8.668012000
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6       -4.158295000      6.179499000     -2.214950000
1       -5.185442000      8.058244000     -5.466283000
6       -2.563015000      8.435506000     -4.942689000
6       -3.071645000      6.793020000     -3.107712000
1       -2.280176000      7.191211000     -2.484897000
1       -2.645156000      6.020892000     -3.735999000
6       -3.536834000      5.087416000     -1.356635000
6       -1.922476000      7.549203000     -5.793101000
1       -2.143482000      6.490875000     -5.730041000
6       -2.221677000      9.796144000     -5.042605000
1       -2.673395000     10.517655000     -4.373007000
6       -1.007515000      7.998733000     -6.714614000
1       -0.514622000      7.272330000     -7.348918000
6       -2.947717000      3.974105000     -1.868512000
1       -3.010706000      3.812036000     -2.937482000
6       -1.307902000     10.215644000     -5.993014000
1       -1.071727000     11.270856000     -6.053076000
6       -0.683552000      9.347912000     -6.875025000
6       -2.701416000      4.270138000      0.766711000
1       -2.584761000      4.414930000      1.833674000
5       -1.225204000      2.318582000      1.294383000
5        0.282870000      9.874612000     -7.935655000
6       -2.275002000      3.042407000     -1.115124000
1       -1.832109000      2.178052000     -1.594303000
8       -0.743629000      2.845648000      2.391292000
1       -0.220892000      2.263456000      2.945321000
6       -2.164825000      3.199532000      0.231257000
6       -3.405857000      5.218628000      0.058027000
1       -3.856776000      6.058519000      0.572011000
8       -0.930528000      1.087700000      0.873071000
1       -0.158357000      0.635390000      1.231715000
8      -11.161993000      0.452235000      8.283440000
1      -11.779093000     -0.154351000      7.872236000
6       -5.602585000     -5.276195000      3.099213000
1       -5.179854000     -6.049701000      2.470127000
1       -4.806093000     -4.874725000      3.713527000
6       -7.918119000     -3.633818000      3.997034000
6       -7.294245000     -4.759669000      1.359152000
1       -6.877404000     -5.531287000      0.723767000
8       -9.062631000      1.133793000      8.668891000
1       -8.141075000      1.114279000      8.408357000
6       -6.179324000     -4.156955000      2.217187000
6       -7.293633000     -4.759273000      4.829152000
1       -8.057921000     -5.183073000      5.468935000
6       -8.435078000     -2.560827000      4.944602000
6       -6.792761000     -3.069906000      3.109671000
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1       -6.020539000     -2.643319000      3.737786000
6       -5.087211000     -3.535688000      1.358623000
6       -7.548860000     -1.920012000      5.794773000
1       -6.490481000     -2.141119000      5.731712000
6       -9.795710000     -2.219460000      5.044504000
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6       -7.998249000     -1.004729000      6.716048000
1       -7.271752000     -0.511735000      7.350163000
6       -3.973952000     -2.946477000      1.870260000
1       -3.811732000     -3.009100000      2.939238000
6      -10.215150000     -1.305409000      5.994673000
1      -11.270359000     -1.069216000      6.054732000
6       -9.347448000     -0.680857000      6.876449000
6       -4.270120000     -2.700803000     -0.765016000
1       -4.414923000     -2.584542000     -1.832004000
5       -2.319461000     -1.224350000     -1.290888000
5       -9.874135000      0.285957000      7.936831000
6       -3.042217000     -2.273926000      1.116618000
1       -2.177832000     -1.830894000      1.595615000
8       -2.845692000     -0.743541000     -2.390234000
1       -2.273134000     -0.161428000     -2.895604000
6       -3.199382000     -2.164247000     -0.229843000
6       -5.218565000     -3.405038000     -0.056069000
1       -6.058489000     -3.856107000     -0.569869000
8       -1.086438000     -0.930865000     -0.874690000
1       -0.859903000     -1.173890000      0.026261000
8       -3.424082000     -9.970130000      8.283265000
1       -2.807632000     -9.364179000      7.870273000
6       -8.985319000     -4.242884000      3.099692000
1       -9.408188000     -3.469467000      2.470578000
1       -9.781511000     -4.644158000      3.714378000
6       -6.669469000     -5.885056000      3.997071000
1       -7.711255000     -3.988279000      0.723738000
8       -5.523309000    -10.651600000      8.669613000
1       -6.445469000    -10.631539000      8.411090000
6       -8.408892000     -5.362325000      2.217718000
1       -6.529147000     -4.335465000      5.468569000
6       -6.152092000     -6.957776000      4.944702000
6       -7.795056000     -6.449115000      3.110233000
1       -7.397046000     -7.240546000      2.487254000
1       -8.567056000     -6.875560000      3.738718000
6       -9.501224000     -5.983733000      1.359681000
6       -7.038093000     -7.598452000      5.795331000
1       -8.096494000     -7.377358000      5.732593000
6       -4.791508000     -7.299175000      5.044201000
1       -4.070192000     -6.847415000      4.374522000
6       -6.588379000     -8.513525000      6.716656000
1       -7.314569000     -9.006318000      7.351141000
6      -10.614385000     -6.572882000      1.871845000
1      -10.776144000     -6.509960000      2.940866000
6       -4.371649000     -8.212954000      5.994431000
1       -3.316420000     -8.449133000      6.054172000
6       -5.239125000     -8.837360000      6.876655000
6      -10.319064000     -6.819104000     -0.763479000
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5      -12.269719000     -8.295975000     -1.287966000
5       -4.712063000     -9.803932000      7.937073000
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8      -11.744104000     -8.776648000     -2.387804000
1      -12.307830000     -9.279615000     -2.977840000
6      -11.389629000     -7.355495000     -0.227829000
6       -9.370423000     -6.114623000     -0.055027000
1       -8.530626000     -5.663755000     -0.569226000
8      -13.555771000     -8.568802000     -0.912071000
1      -13.954099000     -9.156292000     -1.552071000
