18
Azulene
C        0.553077000      0.749293000      0.000000000
C        0.553077000     -0.749293000      0.000000000
C       -0.551544000     -1.592467000      0.000000000
C       -1.907938000     -1.264084000      0.000000000
C       -2.499007000      0.000000000      0.000000000
C       -1.907938000      1.264084000      0.000000000
C       -0.551544000      1.592467000      0.000000000
H       -0.323558000     -2.656234000      0.000000000
H       -2.595692000     -2.103929000      0.000000000
H       -3.585810000      0.000000000      0.000000000
H       -2.595692000      2.103929000      0.000000000
H       -0.323558000      2.656234000      0.000000000
C        1.899243000      1.148534000      0.000000000
C        2.704517000      0.000000000      0.000000000
C        1.899243000     -1.148534000      0.000000000
H        2.245126000      2.172680000      0.000000000
H        3.786938000      0.000000000      0.000000000
H        2.245126000     -2.172680000      0.000000000
19
CN1
C        0.000000000      0.313955000      0.000000000
C       -0.756521000     -0.964411000      0.000000000
C       -0.230648000     -2.252601000      0.000000000
C        1.103905000     -2.654671000      0.000000000
C        2.254062000     -1.863655000      0.000000000
C        2.381262000     -0.474872000      0.000000000
C        1.377037000      0.493506000      0.000000000
H       -0.965941000     -3.053664000      0.000000000
H        1.271879000     -3.726866000      0.000000000
H        3.191346000     -2.412907000      0.000000000
H        3.397939000     -0.095551000      0.000000000
H        1.712277000      1.527751000      0.000000000
C       -0.970069000      1.346385000      0.000000000
C       -2.253378000      0.753164000      0.000000000
C       -2.126188000     -0.633471000      0.000000000
H       -3.182266000      1.306361000      0.000000000
H       -2.938131000     -1.346269000      0.000000000
C       -0.686457000      2.731445000      0.000000000
N       -0.435019000      3.861786000      0.000000000
19
CN2
C        0.000000000      0.747187000     -0.170063000
C        0.000000000     -0.747187000     -0.170063000
C        0.000000000     -1.593873000     -1.275222000
C        0.000000000     -1.265174000     -2.629493000
C        0.000000000      0.000000000     -3.219509000
C        0.000000000      1.265174000     -2.629493000
c        0.000000000      1.593873000     -1.275222000
H        0.000000000     -2.656957000     -1.046369000
H        0.000000000     -2.104210000     -3.317662000
H        0.000000000      0.000000000     -4.306031000
H        0.000000000      2.104210000     -3.317662000
H        0.000000000      2.656957000     -1.046369000
C        0.000000000      1.154743000      1.169767000
C        0.000000000      0.000000000      1.978567000
C        0.000000000     -1.154743000      1.169767000
H        0.000000000      2.174345000      1.524910000
H        0.000000000     -2.174345000      1.524910000
C        0.000000000      0.000000000      3.399812000
N        0.000000000      0.000000000      4.555885000
19
CN6
C        0.000000000      0.751157000     -1.251571000
C        0.000000000     -0.751157000     -1.251571000
C        0.000000000     -1.592809000     -0.147017000
C        0.000000000     -1.270640000      1.208065000
C        0.000000000      0.000000000      1.808511000
C        0.000000000      1.270640000      1.208065000
C        0.000000000      1.592809000     -0.147017000
H        0.000000000     -2.656678000     -0.370861000
H        0.000000000     -2.107984000      1.896163000
H        0.000000000      2.107984000      1.896163000
H        0.000000000      2.656678000     -0.370861000
C        0.000000000      1.149612000     -2.595288000
C        0.000000000      0.000000000     -3.400243000
C        0.000000000     -1.149612000     -2.595288000
H        0.000000000      2.173051000     -2.942398000
H        0.000000000      0.000000000     -4.482428000
H        0.000000000     -2.173051000     -2.942398000
C        0.000000000      0.000000000      3.246878000
N        0.000000000      0.000000000      4.402210000
19
CN7
C        0.000000000      1.083617000      0.000000000
C        1.437985000      0.662492000      0.000000000
C        1.934439000     -0.631159000      0.000000000
C        1.230268000     -1.840245000      0.000000000
C       -0.141487000     -2.055254000      0.000000000
C       -1.201933000     -1.128144000      0.000000000
C       -1.124294000      0.276288000      0.000000000
H        3.018483000     -0.717032000      0.000000000
H        1.838407000     -2.738627000      0.000000000
H       -0.450316000     -3.095571000      0.000000000
H       -2.078508000      0.795473000      0.000000000
C       -0.003364000      2.488774000      0.000000000
C        1.324382000      2.939139000      0.000000000
C        2.198723000      1.842837000      0.000000000
H       -0.888703000      3.108659000      0.000000000
H        1.628426000      3.977501000      0.000000000
H        3.278663000      1.886775000      0.000000000
C       -2.524211000     -1.685397000      0.000000000
N       -3.589928000     -2.133553000      0.000000000
19
CN8
C        0.000000000      0.620343000      0.000000000
C        1.417813000      0.118616000      0.000000000
C        1.859860000     -1.195593000      0.000000000
C        1.111136000     -2.374810000      0.000000000
C       -0.273452000     -2.523208000      0.000000000
C       -1.280954000     -1.559797000      0.000000000
C       -1.164996000     -0.160907000      0.000000000
H        2.939997000     -1.320907000      0.000000000
H        1.683019000     -3.297013000      0.000000000
H       -0.629625000     -3.549169000      0.000000000
H       -2.296704000     -1.938378000      0.000000000
C        0.069315000      2.017618000      0.000000000
C        1.422690000      2.395107000      0.000000000
C        2.238743000      1.257261000      0.000000000
H       -0.779533000      2.685022000      0.000000000
H        1.778691000      3.416945000      0.000000000
H        3.319255000      1.243068000      0.000000000
C       -2.413674000      0.554919000      0.000000000
N       -3.419141000      1.123305000      0.000000000
20
CN12
C        0.000000000     -0.533606000      0.000000000
C        1.148358000      0.402096000      0.000000000
C        2.503674000      0.077918000      0.000000000
C        3.100659000     -1.180109000      0.000000000
C        2.489527000     -2.435304000      0.000000000
C        1.134698000     -2.770653000      0.000000000
C        0.027696000     -1.925143000      0.000000000
H        3.183783000      0.925849000      0.000000000
H        4.185622000     -1.186067000      0.000000000
H        3.172697000     -3.279736000      0.000000000
H        0.913315000     -3.832707000      0.000000000
H       -0.944751000     -2.410704000      0.000000000
C       -1.169840000      0.259253000      0.000000000
C       -0.772501000      1.625298000      0.000000000
C        0.625531000      1.706098000      0.000000000
H        1.199053000      2.620575000      0.000000000
C       -2.491297000     -0.240282000      0.000000000
N       -3.559181000     -0.686135000      0.000000000
C       -1.651153000      2.740357000      0.000000000
N       -2.352510000      3.658599000      0.000000000
20
CN13
C       -0.123234000     -0.736776000      0.000000000
C       -0.123241000      0.736765000      0.000000000
C       -1.220832000      1.590250000      0.000000000
C       -2.575412000      1.262932000      0.000000000
C       -3.168561000     -0.000006000      0.000000000
C       -2.575405000     -1.262949000      0.000000000
C       -1.220832000     -1.590266000      0.000000000
H       -4.254614000     -0.000010000      0.000000000
C        1.238506000     -1.144330000      0.000000000
C        2.051018000      0.000006000      0.000000000
C        1.238506000      1.144330000      0.000000000
H        3.131266000      0.000007000      0.000000000
H       -0.985528000     -2.651428000      0.000000000
H       -0.985531000      2.651411000      0.000000000
H       -3.260469000      2.104246000      0.000000000
H       -3.260468000     -2.104259000      0.000000000
C        1.683295000      2.487706000      0.000000000
C        1.683304000     -2.487700000      0.000000000
N        2.020884000      3.594463000      0.000000000
N        2.020927000     -3.594425000      0.000000000
20
CN47
C       -1.248293000      0.368051000      0.000000000
C        0.000000000      1.204708000      0.000000000
C        1.317634000      0.737568000      0.000000000
C        1.771530000     -0.594897000      0.000000000
C        1.041191000     -1.774137000      0.000000000
C       -0.349294000     -1.981417000      0.000000000
C       -1.366113000     -1.009101000      0.000000000
H        2.848412000     -0.715090000      0.000000000
H        1.636710000     -2.680752000      0.000000000
H       -2.381428000     -1.394304000      0.000000000
C       -2.325650000      1.268918000      0.000000000
C       -1.817554000      2.574255000      0.000000000
C       -0.414320000      2.542601000      0.000000000
H       -2.415938000      3.475362000      0.000000000
C        2.353200000      1.736115000      0.000000000
C       -0.784096000     -3.348499000      0.000000000
N       -1.136747000     -4.449062000      0.000000000
N        3.189345000      2.532394000      0.000000000
H       -3.368862000      0.987563000      0.000000000
H        0.243511000      3.398901000      0.000000000
20
CN48
C       -0.937547000     -0.218851000      0.000000000
C        0.000000000      0.962672000      0.000000000
C        1.399585000      0.938047000      0.000000000
C        2.254930000     -0.176311000      0.000000000
C        1.925831000     -1.527918000      0.000000000
C        0.684229000     -2.155799000      0.000000000
C       -0.595209000     -1.576383000      0.000000000
H        3.314167000      0.052960000      0.000000000
H        2.776080000     -2.202621000      0.000000000
C       -2.234879000      0.304872000      0.000000000
C       -2.148660000      1.705023000      0.000000000
C       -0.805063000      2.107187000      0.000000000
H       -2.996132000      2.377354000      0.000000000
C        2.061481000      2.215711000      0.000000000
N        2.602186000      3.236059000      0.000000000
H       -3.142278000     -0.279994000      0.000000000
H       -0.441577000      3.123713000      0.000000000
C       -1.689084000     -2.511248000      0.000000000
N       -2.560170000     -3.269489000      0.000000000
H        0.701950000     -3.239413000      0.000000000
20
CN57
C       -1.320447000      0.880462000      0.000000000
C        0.000000000      1.587026000      0.000000000
C        1.262093000      1.027633000      0.000000000
C        1.620648000     -0.336287000      0.000000000
C        0.779922000     -1.457452000      0.000000000
C       -0.619459000     -1.534944000      0.000000000
C       -1.555192000     -0.480062000      0.000000000
H        1.291423000     -2.413411000      0.000000000
C       -2.307256000      1.881297000      0.000000000
C       -1.676610000      3.133265000      0.000000000
C       -0.285268000      2.963433000      0.000000000
H       -2.186985000      4.086874000      0.000000000
H       -3.373112000      1.702883000      0.000000000
H        0.454590000      3.751140000      0.000000000
C       -1.171956000     -2.860000000      0.000000000
C        3.029641000     -0.611562000      0.000000000
N       -1.625055000     -3.922900000      0.000000000
N        4.165402000     -0.823958000      0.000000000
H       -2.598000000     -0.783276000      0.000000000
H        2.092963000      1.726943000      0.000000000
20
CN67
C       -1.376614000      0.845278000      0.000000000
C       -0.329151000      1.917783000      0.000000000
C        1.043344000      1.739339000      0.000000000
C        1.776176000      0.550782000      0.000000000
C        1.331820000     -0.777511000      0.000000000
C        0.000000000     -1.272827000      0.000000000
C       -1.190606000     -0.525804000      0.000000000
H        1.638311000      2.648800000      0.000000000
H        2.853701000      0.664804000      0.000000000
H       -2.098520000     -1.121387000      0.000000000
C       -2.617143000      1.500198000      0.000000000
C       -2.389947000      2.885298000      0.000000000
C       -1.011331000      3.143296000      0.000000000
H       -3.580609000      1.010946000      0.000000000
H       -3.163959000      3.641108000      0.000000000
H       -0.543454000      4.117327000      0.000000000
C       -0.182919000     -2.694678000      0.000000000
N       -0.377819000     -3.833697000      0.000000000
C        2.388722000     -1.750928000      0.000000000
N        3.269307000     -2.498155000      0.000000000
20
CN68
C        1.170028000     -0.352721000      0.000000000
C        1.253831000      1.151126000      0.000000000
C        0.210970000      2.063894000      0.000000000
C       -1.163595000      1.833662000      0.000000000
C       -1.845156000      0.607817000      0.000000000
C       -1.334352000     -0.700004000      0.000000000
C        0.000000000     -1.125682000      0.000000000
H        0.507350000      3.109418000      0.000000000
H       -1.794533000      2.714792000      0.000000000
H       -2.075650000     -1.489483000      0.000000000
C        2.483636000     -0.827094000      0.000000000
C        3.353962000      0.277510000      0.000000000
C        2.618921000      1.469918000      0.000000000
H        2.773291000     -1.867182000      0.000000000
H        4.433878000      0.211975000      0.000000000
H        3.023029000      2.471867000      0.000000000
C        0.180286000     -2.553587000      0.000000000
N        0.324721000     -3.699139000      0.000000000
C       -3.280475000      0.700919000      0.000000000
N       -4.432677000      0.781147000      0.000000000
20
CN78
C        0.978897000     -0.231718000      0.000000000
C        0.773892000     -1.721114000      0.000000000
C       -0.420500000     -2.417662000      0.000000000
C       -1.724173000     -1.910829000      0.000000000
C       -2.144581000     -0.590130000      0.000000000
C       -1.408860000      0.611509000      0.000000000
C        0.000000000      0.769018000      0.000000000
H       -0.331452000     -3.500943000      0.000000000
H       -2.519165000     -2.648578000      0.000000000
H       -3.219672000     -0.446266000      0.000000000
C        2.365530000     -0.022809000      0.000000000
C        3.006587000     -1.271074000      0.000000000
C        2.053872000     -2.297173000      0.000000000
H        2.850331000      0.941733000      0.000000000
H        4.078687000     -1.414748000      0.000000000
H        2.254847000     -3.358856000      0.000000000
C        0.499148000      2.117449000      0.000000000
N        0.936282000      3.185983000      0.000000000
C       -2.210759000      1.800556000      0.000000000
N       -2.897411000      2.729947000      0.000000000
21
CN123
C        0.000000000      0.734956000     -0.595902000
C        0.000000000     -0.734956000     -0.595902000
C        0.000000000     -1.590863000     -1.694657000
C        0.000000000     -1.263742000     -3.047741000
C        0.000000000      0.000000000     -3.640534000
C        0.000000000      1.263742000     -3.047741000
C        0.000000000      1.590863000     -1.694657000
H        0.000000000     -2.651632000     -1.458436000
H        0.000000000     -2.104799000     -3.732798000
H        0.000000000      0.000000000     -4.726455000
H        0.000000000      2.104799000     -3.732798000
H        0.000000000      2.651632000     -1.458436000
C        0.000000000      1.151215000      0.759111000
C        0.000000000      0.000000000      1.579109000
C        0.000000000     -1.151215000      0.759111000
C        0.000000000      2.496672000      1.193028000
N        0.000000000      3.610426000      1.504807000
C        0.000000000      0.000000000      2.996828000
N        0.000000000      0.000000000      4.151877000
C        0.000000000     -2.496672000      1.193028000
N        0.000000000     -3.610426000      1.504807000
21
CN457
C        1.505564000     -0.900419000      0.000000000
C        1.238429000      0.577722000      0.000000000
C        0.000000000      1.222134000      0.000000000
C       -1.291033000      0.627044000      0.000000000
C       -1.618770000     -0.736245000      0.000000000
C       -0.806837000     -1.875153000      0.000000000
C        0.601098000     -1.940052000      0.000000000
H       -2.683945000     -0.936742000      0.000000000
C        2.902669000     -1.050040000      0.000000000
C        3.490072000      0.220837000      0.000000000
C        2.492677000      1.207015000      0.000000000
H        4.553539000      0.416906000      0.000000000
H        3.422991000     -1.996963000      0.000000000
H        2.653140000      2.274616000      0.000000000
C       -1.493194000     -3.135528000      0.000000000
C       -2.423281000      1.508360000      0.000000000
N       -2.035511000     -4.155610000      0.000000000
N       -3.358868000      2.185566000      0.000000000
H        1.024712000     -2.939635000      0.000000000
C        0.049349000      2.658163000      0.000000000
N        0.129966000      3.809871000      0.000000000
21
CN458
C       -1.383140000      0.450395000      0.000000000
C        0.000000000      1.049690000      0.000000000
C        1.234086000      0.392469000      0.000000000
C        1.477807000     -1.004556000      0.000000000
C        0.528776000     -2.042234000      0.000000000
C       -0.855393000     -2.012624000      0.000000000
C       -1.720990000     -0.903383000      0.000000000
H        0.961531000     -3.036451000      0.000000000
C       -2.282685000      1.523563000      0.000000000
C       -1.550404000      2.718568000      0.000000000
C       -0.176346000      2.440518000      0.000000000
H       -1.981248000      3.710506000      0.000000000
H       -3.358429000      1.432020000      0.000000000
H        0.621157000      3.167808000      0.000000000
C        2.843151000     -1.441871000      0.000000000
N        3.928140000     -1.838792000      0.000000000
C        2.388672000      1.248481000      0.000000000
N        3.294321000      1.964138000      0.000000000
C       -3.123871000     -1.218731000      0.000000000
N       -4.248132000     -1.481720000      0.000000000
H       -1.341290000     -2.980971000      0.000000000
21
CN467
C       -0.586692000     -1.582252000      0.000000000
C       -1.571925000     -0.447959000      0.000000000
C       -1.264064000      0.914646000      0.000000000
C        0.000000000      1.526779000      0.000000000
C        1.278550000      0.957626000      0.000000000
C        1.649730000     -0.411381000      0.000000000
C        0.793594000     -1.526812000      0.000000000
C       -1.344985000     -2.762632000      0.000000000
C       -2.703980000     -2.419521000      0.000000000
C       -2.847154000     -1.022167000      0.000000000
H       -3.523844000     -3.124972000      0.000000000
H       -0.937071000     -3.762999000      0.000000000
H       -3.778459000     -0.475826000      0.000000000
C       -2.378089000      1.824495000      0.000000000
N       -3.273037000      2.553845000      0.000000000
C        2.344674000      1.920685000      0.000000000
C        3.047862000     -0.725083000      0.000000000
H       -0.013709000      2.609401000      0.000000000
H        1.299149000     -2.487442000      0.000000000
N        3.173718000      2.724085000      0.000000000
N        4.163435000     -1.026032000      0.000000000
21
CN468
C        1.255310000      0.520562000      0.000000000
C        0.000000000      1.358934000      0.000000000
C       -1.324221000      0.906319000      0.000000000
C       -1.801614000     -0.411664000      0.000000000
C       -1.075699000     -1.610256000      0.000000000
C        0.309823000     -1.821865000      0.000000000
C        1.344274000     -0.876346000      0.000000000
C        2.329103000      1.414569000      0.000000000
C        1.817723000      2.721833000      0.000000000
C        0.414650000      2.693587000      0.000000000
H        2.418634000      3.621236000      0.000000000
H        3.372117000      1.136368000      0.000000000
H       -0.242038000      3.550340000      0.000000000
C       -2.345126000      1.920104000      0.000000000
N       -3.166657000      2.731131000      0.000000000
C       -1.874531000     -2.806411000      0.000000000
H       -2.879100000     -0.518807000      0.000000000
N       -2.515222000     -3.766981000      0.000000000
H        0.623273000     -2.858298000      0.000000000
C        2.671823000     -1.430934000      0.000000000
N        3.735883000     -1.878640000      0.000000000
21
CN567
C       -1.823258000      0.747865000      0.000000000
C       -1.823258000     -0.747769000      0.000000000
C       -0.729979000     -1.588411000      0.000000000
C        0.644503000     -1.276284000      0.000000000
C        1.260559000     -0.000028000      0.000000000
C        0.644503000      1.276372000      0.000000000
C       -0.729848000      1.588493000      0.000000000
C       -3.168845000      1.148089000      0.000000000
C       -3.975068000      0.000034000      0.000000000
C       -3.168981000     -1.147959000      0.000000000
H       -5.056602000      0.000114000      0.000000000
H       -3.514763000      2.171736000      0.000000000
H       -3.514847000     -2.171622000      0.000000000
C        2.695250000     -0.000021000      0.000000000
N        3.849933000     -0.000478000      0.000000000
C        1.504247000     -2.424748000      0.000000000
C        1.504371000      2.424730000      0.000000000
N        2.145234000     -3.385789000      0.000000000
N        2.145145000      3.385914000      0.000000000
H       -0.950529000      2.651374000      0.000000000
H       -0.950619000     -2.651297000      0.000000000
21
CN678
C        1.354786000     -0.586355000      0.000000000
C        1.947012000      0.795367000      0.000000000
C        1.275151000      2.001854000      0.000000000
C       -0.100473000      2.236490000      0.000000000
C       -1.162072000      1.326176000      0.000000000
C       -1.139961000     -0.096133000      0.000000000
C        0.000000000     -0.939211000      0.000000000
H        1.899413000      2.890940000      0.000000000
H       -0.400418000      3.277491000      0.000000000
C        2.433961000     -1.478909000      0.000000000
C        3.627455000     -0.737771000      0.000000000
C        3.339898000      0.632635000      0.000000000
H        2.354279000     -2.555334000      0.000000000
H        4.620161000     -1.167160000      0.000000000
H        4.058771000      1.439082000      0.000000000
C       -0.254093000     -2.354929000      0.000000000
N       -0.405707000     -3.499170000      0.000000000
C       -2.414696000     -0.749473000      0.000000000
N       -3.443475000     -1.274881000      0.000000000
C       -2.457093000      1.949974000      0.000000000
N       -3.469596000      2.505008000      0.000000000
22
CN4578
C       -1.291163000      0.685954000      0.000000000
C        0.000000000      1.462056000      0.000000000
C        1.305728000      0.974881000      0.000000000
C        1.721895000     -0.383645000      0.000000000
C        0.919855000     -1.530164000      0.000000000
C       -0.469047000     -1.700586000      0.000000000
C       -1.473433000     -0.695856000      0.000000000
C       -2.322530000      1.637124000      0.000000000
C       -1.753543000      2.917344000      0.000000000
C       -0.356171000      2.819245000      0.000000000
H       -2.310620000      3.844013000      0.000000000
H       -3.377307000      1.407705000      0.000000000
H        0.341336000      3.643063000      0.000000000
C        3.132423000     -0.643363000      0.000000000
C       -0.901355000     -3.068122000      0.000000000
N        4.260832000     -0.889368000      0.000000000
N       -1.214138000     -4.179869000      0.000000000
C        2.342352000      1.968957000      0.000000000
C       -2.837691000     -1.144866000      0.000000000
N       -3.944879000     -1.471175000      0.000000000
N        3.150265000      2.793328000      0.000000000
H        1.478100000     -2.458947000      0.000000000
22
CN4678
C        1.260039000      0.747283000      0.000000000
C        1.594968000     -0.721357000      0.000000000
C        0.697799000     -1.788312000      0.000000000
C       -0.705158000     -1.744606000      0.000000000
C       -1.569849000     -0.647119000      0.000000000
C       -1.280570000      0.743016000      0.000000000
C        0.000000000      1.353008000      0.000000000
H       -1.197269000     -2.708890000      0.000000000
C        2.484697000      1.427424000      0.000000000
C        3.521776000      0.482477000      0.000000000
C        2.990601000     -0.815217000      0.000000000
H        2.601166000      2.500335000      0.000000000
H        4.576436000      0.721525000      0.000000000
H        3.552271000     -1.737178000      0.000000000
C        0.019804000      2.790695000      0.000000000
N        0.084556000      3.943013000      0.000000000
C       -2.407330000      1.626363000      0.000000000
N       -3.316307000      2.339081000      0.000000000
C       -2.959392000     -1.014623000      0.000000000
N       -4.060357000     -1.361882000      0.000000000
C        1.265506000     -3.109345000      0.000000000
N        1.719258000     -4.170770000      0.000000000
22
CN5678
C       -1.551635000     -0.815633000      0.000000000
C       -0.571609000     -1.950203000      0.000000000
C        0.803464000     -1.890312000      0.000000000
C        1.649525000     -0.764527000      0.000000000
C        1.290382000      0.604202000      0.000000000
C        0.000000000      1.195175000      0.000000000
C       -1.267497000      0.550274000      0.000000000
H        1.318344000     -2.845648000      0.000000000
C       -2.828997000     -1.393653000      0.000000000
C       -2.687492000     -2.790201000      0.000000000
C       -1.328919000     -3.132047000      0.000000000
H       -3.760659000     -0.848458000      0.000000000
H       -3.507963000     -3.494575000      0.000000000
H       -0.919117000     -4.131635000      0.000000000
C       -2.420898000      1.408445000      0.000000000
N       -3.380372000      2.049998000      0.000000000
C       -0.033720000      2.628193000      0.000000000
N       -0.073418000      3.782393000      0.000000000
C        2.390914000      1.525321000      0.000000000
N        3.285601000      2.254995000      0.000000000
C        3.047730000     -1.083707000      0.000000000
N        4.157032000     -1.405621000      0.000000000
23
CN45678
C        0.000000000      0.751378000     -1.607280000
C        0.000000000     -0.751378000     -1.607280000
C        0.000000000     -1.612768000     -0.513027000
C        0.000000000     -1.285114000      0.869691000
C        0.000000000      0.000000000      1.466687000
C        0.000000000      1.285114000      0.869691000
C        0.000000000      1.612768000     -0.513027000
C        0.000000000      1.147946000     -2.952218000
C        0.000000000      0.000000000     -3.756581000
C        0.000000000     -1.147946000     -2.952218000
H        0.000000000      2.170018000     -3.299021000
H        0.000000000      0.000000000     -4.837788000
H        0.000000000     -2.170018000     -3.299021000
C        0.000000000      3.012443000     -0.838932000
N        0.000000000      4.123090000     -1.152693000
C        0.000000000      2.399448000      1.770577000
N        0.000000000      3.308646000      2.482597000
C        0.000000000      0.000000000      2.902317000
N        0.000000000      0.000000000      4.056700000
C        0.000000000     -2.399448000      1.770577000
N        0.000000000     -3.308646000      2.482597000
C        0.000000000     -3.012443000     -0.838932000
N        0.000000000     -4.123090000     -1.152693000
19
OH1a
C        0.000000000      0.564118000      0.000000000
C        0.780819000     -0.717082000      0.000000000
C        0.267369000     -2.004028000      0.000000000
C       -1.069078000     -2.417761000      0.000000000
C       -2.223368000     -1.634141000      0.000000000
C       -2.372445000     -0.245406000      0.000000000
C       -1.374893000      0.732307000      0.000000000
H        1.008958000     -2.800263000      0.000000000
H       -1.229343000     -3.491190000      0.000000000
H       -3.155337000     -2.193979000      0.000000000
H       -3.394064000      0.120356000      0.000000000
H       -1.712867000      1.765546000      0.000000000
C        0.955437000      1.595577000      0.000000000
C        2.242968000      1.036602000      0.000000000
C        2.138402000     -0.363361000      0.000000000
H        3.168396000      1.600002000      0.000000000
H        2.964571000     -1.060008000      0.000000000
O        0.608843000      2.915884000      0.000000000
H        1.407668000      3.451522000      0.000000000
19
OH1b
C        0.434414000     -0.378466000     -0.000170000
C       -0.014543000      1.057847000      0.000148000
C       -1.313254000      1.527594000     -0.000039000
C       -2.516926000      0.804770000     -0.000389000
C       -2.700172000     -0.572909000     -0.000115000
C       -1.757420000     -1.609449000      0.000364000
C       -0.368148000     -1.511914000      0.000254000
H       -1.413982000      2.610878000      0.000084000
H       -3.423066000      1.401984000     -0.000789000
H       -3.737019000     -0.899282000     -0.000276000
H       -2.162429000     -2.615972000      0.000759000
H        0.152184000     -2.470392000      0.000425000
C        1.839365000     -0.336423000     -0.000150000
C        2.267127000      1.003029000      0.000106000
C        1.151228000      1.844139000      0.000342000
H        3.304397000      1.308186000      0.000170000
H        1.170606000      2.924635000      0.000531000
O        2.718193000     -1.377559000     -0.000473000
H        2.233739000     -2.208878000      0.000777000
19
OH2
C       -0.120004000      0.755027000     -0.000192000
C       -0.127315000     -0.744950000      0.000132000
C        0.975603000     -1.592200000      0.000079000
C        2.333520000     -1.270552000     -0.000204000
C        2.937852000     -0.014618000      0.000008000
C        2.347799000      1.251020000      0.000233000
C        0.996645000      1.589044000      0.000021000
H        0.743853000     -2.654956000      0.000204000
H        3.013205000     -2.117471000     -0.000494000
H        4.024219000     -0.021048000     -0.000001000
H        3.038497000      2.088958000      0.000550000
H        0.776903000      2.654196000      0.000025000
C       -1.454722000      1.170183000     -0.000470000
C       -2.263412000      0.020453000     -0.000115000
C       -1.471016000     -1.141794000      0.000213000
H       -1.813598000      2.188540000      0.000143000
H       -1.830100000     -2.162362000     -0.000287000
O       -3.613410000      0.087431000      0.000301000
H       -3.975395000     -0.804984000     -0.000778000
19
OH6a
C        0.969504000     -0.744232000      0.000165000
C        0.976130000      0.742312000     -0.000185000
C       -0.132558000      1.586733000     -0.000020000
C       -1.484956000      1.279130000      0.000362000
C       -2.095681000      0.015856000      0.000392000
C       -1.495854000     -1.251491000     -0.000271000
C       -0.143137000     -1.576502000     -0.000162000
H        0.096610000      2.650022000     -0.000175000
H       -2.184937000      2.107053000      0.000468000
H       -2.184574000     -2.093963000     -0.000704000
H        0.073840000     -2.642365000     -0.000238000
C        2.315853000     -1.154439000      0.000393000
C        3.127529000     -0.012811000      0.000024000
C        2.322758000      1.138490000     -0.000396000
H        2.654685000     -2.181260000      0.000697000
H        4.209667000     -0.016695000      0.000036000
H        2.671459000      2.162013000     -0.000703000
O       -3.458462000      0.085213000      0.000033000
H       -3.826579000     -0.804787000     -0.001464000
19
OH6b
C        0.969477000     -0.744245000      0.000029000
C        0.976075000      0.742210000     -0.000030000
C       -0.132233000      1.586696000      0.000021000
C       -1.484851000      1.279274000      0.000135000
C       -2.095738000      0.016162000     -0.000077000
C       -1.495913000     -1.251535000     -0.000305000
C       -0.143442000     -1.576518000     -0.000124000
H        0.096917000      2.649999000     -0.000059000
H       -2.184834000      2.107173000      0.000362000
H       -2.184937000     -2.093707000     -0.000618000
H        0.073646000     -2.642375000     -0.000087000
C        2.315514000     -1.154589000      0.000299000
C        3.127506000     -0.012810000      0.000082000
C        2.323038000      1.138333000     -0.000259000
H        2.654335000     -2.181418000      0.000518000
H        4.209635000     -0.017020000      0.000127000
H        2.671564000      2.161926000     -0.000482000
O       -3.458302000      0.085276000      0.000106000
H       -3.826514000     -0.804656000      0.000756000
19
OH7a
C       -1.119954000      0.709163000      0.000054000
C       -0.661768000     -0.722963000     -0.000034000
C        0.633265000     -1.202657000      0.000021000
C        1.842660000     -0.490736000      0.000047000
C        2.022888000      0.891164000     -0.000088000
C        1.076570000      1.919183000     -0.000101000
C       -0.312049000      1.843757000      0.000075000
H        0.755903000     -2.282347000     -0.000002000
H        3.060854000      1.221238000     -0.000165000
H        1.492932000      2.921526000     -0.000182000
H       -0.838556000      2.795044000      0.000213000
C       -2.517777000      0.679063000      0.000097000
C       -2.936389000     -0.666205000     -0.000071000
C       -1.828132000     -1.515629000     -0.000079000
H       -3.160746000      1.547830000      0.000180000
H       -3.968651000     -0.992710000     -0.000131000
H       -1.845098000     -2.596060000     -0.000178000
O        2.945331000     -1.312766000      0.000199000
H        3.744837000     -0.777236000     -0.000849000
19
OH7b
C       -1.304559000      0.230692000      0.000000000
C        0.000000000      0.976643000      0.000000000
C        1.281883000      0.444229000      0.000000000
C        1.689179000     -0.892492000      0.000000000
C        0.883266000     -2.036198000      0.000000000
C       -0.501991000     -2.147235000      0.000000000
C       -1.476474000     -1.146417000      0.000000000
H        2.086745000      1.180069000      0.000000000
H        1.446854000     -2.963782000      0.000000000
H       -0.878102000     -3.165406000      0.000000000
H       -2.507893000     -1.490630000      0.000000000
C       -2.318700000      1.201398000      0.000000000
C       -1.718626000      2.468902000      0.000000000
C       -0.321400000      2.343321000      0.000000000
H       -3.379315000      0.994246000      0.000000000
H       -2.255528000      3.409056000      0.000000000
H        0.394444000      3.153143000      0.000000000
O        3.034968000     -1.177138000      0.000000000
H        3.537586000     -0.356657000      0.000000000
19
OH8a
C        0.698733000     -0.977003000     -0.000703000
C        0.537352000      0.501395000      0.000467000
C       -0.664713000      1.218939000     -0.000241000
C       -1.971114000      0.703717000     -0.000401000
C       -2.399606000     -0.618842000      0.000368000
C       -1.670242000     -1.808109000      0.000484000
C       -0.284993000     -1.958481000     -0.000410000
H       -2.761995000      1.451709000     -0.001045000
H       -3.479409000     -0.740328000      0.000830000
H       -2.254391000     -2.722218000      0.001231000
H        0.082779000     -2.982105000     -0.000644000
C        2.088180000     -1.221548000     -0.000194000
C        2.757698000      0.003599000      0.000151000
C        1.822025000      1.055538000      0.000464000
H        2.541380000     -2.203019000     -0.000184000
H        3.832466000      0.130052000      0.000367000
H        2.043186000      2.111541000      0.000632000
O       -0.513086000      2.570888000     -0.000124000
H       -1.379251000      2.992031000     -0.000102000
19
OH8b
C        1.178570000     -0.171284000      0.000000000
C        0.000000000      0.730448000      0.000000000
C       -1.348489000      0.349909000      0.000000000
C       -1.881262000     -0.950286000      0.000000000
C       -1.221617000     -2.168217000      0.000000000
C        0.147076000     -2.461297000      0.000000000
C        1.207463000     -1.565368000      0.000000000
H       -2.965496000     -0.975376000      0.000000000
H       -1.877575000     -3.034413000      0.000000000
H        0.406252000     -3.514765000      0.000000000
H        2.202721000     -2.003954000      0.000000000
C        2.317364000      0.658277000      0.000000000
C        1.901450000      1.991510000      0.000000000
C        0.497294000      2.045161000      0.000000000
H        3.338739000      0.304411000      0.000000000
H        2.553924000      2.854477000      0.000000000
H       -0.075760000      2.964017000      0.000000000
O       -2.309444000      1.309259000      0.000000000
H       -1.894336000      2.178409000      0.000000000
20
OH12a
C        0.002566000      0.518344000     -0.000039000
C        0.216678000     -0.968647000     -0.000005000
C        1.428631000     -1.631325000     -0.000061000
C        2.728317000     -1.097908000     -0.000103000
C        3.126651000      0.231652000      0.000006000
C        2.351354000      1.401707000      0.000169000
C        0.968412000      1.524301000      0.000121000
H        1.366124000     -2.717373000     -0.000085000
H        3.530444000     -1.829640000     -0.000207000
H        4.201528000      0.392341000     -0.000008000
H        2.907931000      2.333599000      0.000342000
H        0.573347000      2.536909000      0.000220000
C       -1.376842000      0.710373000     -0.000097000
C       -2.008781000     -0.551600000     -0.000029000
C       -1.055763000     -1.573337000      0.000053000
H       -1.250275000     -2.636893000      0.000096000
O       -2.009931000      1.917365000     -0.000351000
H       -2.960369000      1.754704000      0.000907000
O       -3.366568000     -0.625821000      0.000194000
H       -3.644070000     -1.547357000     -0.000102000
20
OH12b
C        0.008400000      0.508719000     -0.006005000
C       -0.221499000     -0.978294000     -0.003224000
C       -1.448385000     -1.623028000      0.017813000
C       -2.736587000     -1.073817000      0.032127000
C       -3.122953000      0.262212000      0.008221000
C       -2.333467000      1.417672000     -0.031697000
C       -0.947024000      1.522202000     -0.038285000
H       -1.399462000     -2.709500000      0.023540000
H       -3.547734000     -1.795238000      0.056439000
H       -4.195545000      0.435418000      0.014949000
H       -2.876390000      2.357208000     -0.064596000
H       -0.551145000      2.534974000     -0.086683000
C        1.391860000      0.671125000      0.001297000
C        2.010657000     -0.596633000     -0.010162000
C        1.036449000     -1.601461000     -0.017687000
H        1.224671000     -2.664328000     -0.020037000
O        2.149403000      1.823922000     -0.026227000
H        1.828589000      2.432781000      0.647573000
O        3.342237000     -0.789750000     -0.009372000
H        3.759187000      0.083129000     -0.000788000
20
OH13
C        0.000000000      0.756698000      0.000000000
C       -0.168743000     -0.738220000      0.000000000
C        0.821515000     -1.701873000      0.000000000
C        2.210469000     -1.526785000      0.000000000
C        2.931378000     -0.330311000      0.000000000
C        2.495119000      0.995667000      0.000000000
C        1.179035000      1.475667000      0.000000000
H        0.465652000     -2.729102000      0.000000000
H        2.802145000     -2.436128000      0.000000000
H        4.012113000     -0.452300000      0.000000000
H        3.273919000      1.750968000      0.000000000
H        1.060971000      2.556339000      0.000000000
C       -1.298056000      1.294140000      0.000000000
C       -2.241546000      0.253120000      0.000000000
C       -1.552893000     -0.972590000      0.000000000
H       -3.318786000      0.374256000      0.000000000
O       -1.538840000      2.636585000      0.000000000
H       -2.488408000      2.788753000      0.000000000
O       -2.088343000     -2.227029000      0.000000000
H       -3.047801000     -2.162315000      0.000000000
20
OH48
C       -0.671745000      0.668665000      0.000301000
C        0.797541000      0.526478000     -0.000237000
C        1.553209000     -0.655364000      0.000011000
C        1.083967000     -1.976034000      0.000809000
C       -0.227636000     -2.422343000      0.000458000
C       -1.435200000     -1.726970000     -0.000370000
C       -1.643551000     -0.345179000     -0.000418000
H        1.865123000     -2.727317000      0.001436000
H       -0.334186000     -3.503465000      0.000879000
H       -2.333425000     -2.340569000     -0.000751000
C       -0.953426000      2.044408000      0.000824000
C        0.258613000      2.745850000      0.000278000
C        1.322260000      1.836142000     -0.000379000
H       -1.944325000      2.470352000      0.001199000
H        0.360044000      3.822780000      0.000472000
H        2.367134000      2.120747000     -0.000585000
O       -2.925188000      0.112009000     -0.000469000
H       -3.531362000     -0.636396000     -0.000847000
O        2.909001000     -0.577934000     -0.000567000
H        3.176300000      0.347339000     -0.001185000
20
OH56a
C        1.092349000     -0.710166000      0.000128000
C        1.363070000      0.753608000     -0.000413000
C        0.419289000      1.773230000     -0.000032000
C       -0.969842000      1.697854000      0.000187000
C       -1.800010000      0.576408000      0.000029000
C       -1.423886000     -0.788108000     -0.000162000
C       -0.152943000     -1.335785000      0.000013000
C        2.339484000     -1.352933000      0.000202000
C        3.343896000     -0.369976000     -0.000077000
C        2.762338000      0.903844000      0.000014000
H        2.492141000     -2.423363000      0.000521000
H        4.407673000     -0.569427000      0.000024000
H        3.287009000      1.848941000     -0.000161000
O       -2.538496000     -1.618156000     -0.000716000
H       -2.266448000     -2.540067000      0.003773000
O       -3.129579000      0.843845000      0.000095000
H       -3.603592000     -0.000251000      0.000714000
H       -1.517010000      2.634084000      0.000664000
H        0.823537000      2.782589000      0.000234000
H       -0.121167000     -2.425874000     -0.000134000
20
OH56b
C       -1.099302000     -0.708213000      0.000119000
C       -1.358042000      0.762715000      0.000130000
C       -0.403716000      1.771118000     -0.000164000
C        0.984301000      1.665873000     -0.000203000
C        1.790250000      0.526865000     -0.000061000
C        1.420201000     -0.833019000     -0.000065000
C        0.129656000     -1.354222000      0.000102000
C       -2.356804000     -1.336209000      0.000129000
C       -3.347785000     -0.343923000      0.000012000
C       -2.753512000      0.926641000     -0.000001000
H       -2.518947000     -2.404825000     -0.000060000
H       -4.413919000     -0.531076000     -0.000149000
H       -3.270378000      1.876086000      0.000050000
O        2.423633000     -1.764602000     -0.000358000
H        3.267566000     -1.295506000      0.000859000
O        3.160075000      0.679694000      0.000043000
H        3.390005000      1.613997000      0.002594000
H        1.527586000      2.608684000     -0.000599000
H       -0.790433000      2.787001000     -0.000394000
H        0.107368000     -2.440849000      0.000239000
20
OH57
C       -1.091723000      0.754210000      0.000104000
C       -1.092130000     -0.752891000     -0.000059000
C       -0.001141000     -1.595686000     -0.000062000
C        1.365826000     -1.267732000      0.000079000
C        1.957191000     -0.011840000     -0.000041000
C        1.369847000      1.259919000     -0.000052000
C        0.018244000      1.594224000      0.000010000
C       -2.431312000      1.152010000      0.000133000
C       -3.238495000     -0.004255000      0.000046000
C       -2.445539000     -1.152067000     -0.000172000
H       -2.780618000      2.174676000      0.000221000
H       -4.321359000      0.000745000      0.000020000
H       -2.791240000     -2.175486000     -0.000361000
O        2.305799000      2.268052000     -0.000231000
H        1.856860000      3.119190000      0.000998000
H       -0.199923000     -2.663412000     -0.000128000
H       -0.204260000      2.661149000     -0.000039000
O        2.173590000     -2.378425000      0.000116000
H        3.096599000     -2.105726000      0.000349000
H        3.044218000      0.016493000     -0.000054000
20
OH58
C        1.096462000      0.182622000      0.000352000
C        0.338360000     -1.099822000     -0.000373000
C       -1.036772000     -1.302064000     -0.000285000
C       -2.065342000     -0.362813000      0.000123000
C       -1.936474000      1.029446000     -0.000146000
C       -0.802259000      1.825945000     -0.000435000
C        0.556810000      1.470645000      0.000012000
H       -1.348048000     -2.346911000     -0.000594000
H       -2.886597000      1.553860000     -0.000259000
H       -0.997962000      2.896475000     -0.001073000
C        2.458102000     -0.143533000      0.000662000
C        2.573265000     -1.545168000      0.000096000
C        1.302740000     -2.127810000     -0.000538000
H        3.267577000      0.569264000      0.001075000
H        3.508826000     -2.089459000      0.000208000
H        1.079249000     -3.185394000     -0.000851000
O        1.480671000      2.472561000     -0.000142000
H        1.032436000      3.324758000      0.000623000
O       -3.376502000     -0.789552000      0.000574000
H       -3.398191000     -1.751347000      0.000612000
20
OH68
C        0.979021000      0.445297000      0.000209000
C        0.933893000     -1.031280000     -0.000087000
C       -0.180581000     -1.861279000      0.000035000
C       -1.529551000     -1.530005000      0.000181000
C       -2.102033000     -0.250298000     -0.000008000
C       -1.479275000      1.000015000     -0.000299000
C       -0.119641000      1.318546000      0.000044000
H        0.035945000     -2.926950000      0.000042000
H       -2.231529000     -2.360576000      0.000414000
H       -2.177204000      1.833079000     -0.000352000
C        2.327761000      0.817908000      0.000095000
C        3.111464000     -0.353061000     -0.000093000
C        2.277038000     -1.471014000     -0.000129000
H        2.691994000      1.833670000      0.000166000
H        4.193152000     -0.376353000     -0.000143000
H        2.587146000     -2.506909000     -0.000244000
O        0.217252000      2.636285000      0.000153000
H       -0.582091000      3.173569000     -0.000576000
O       -3.464656000     -0.153878000     -0.000038000
H       -3.846751000     -1.037766000      0.000083000
20
OH78
C       -0.682215000     -0.572214000      0.000116000
C       -1.300516000      0.784713000     -0.000106000
C       -0.663491000      2.024824000     -0.000168000
C        0.696072000      2.296694000     -0.000012000
C        1.762562000      1.388970000      0.000113000
C        1.767940000      0.006539000      0.000111000
C        0.670945000     -0.896393000     -0.000096000
H       -1.323734000      2.888460000     -0.000323000
H        0.980779000      3.343217000     -0.000005000
H        2.752536000      1.843452000      0.000244000
C       -1.733734000     -1.504158000      0.000118000
C       -2.943616000     -0.797222000      0.000191000
C       -2.690251000      0.582067000     -0.000064000
H       -1.612026000     -2.575863000      0.000147000
H       -3.926362000     -1.250800000      0.000340000
H       -3.429238000      1.370980000     -0.000108000
O        0.975024000     -2.213477000     -0.000294000
H        1.939465000     -2.297377000     -0.000317000
O        2.975696000     -0.679639000      0.000114000
H        3.710644000     -0.060057000      0.000242000
21
OH123
C       -0.235754000     -0.758319000     -0.001401000
C       -0.228948000      0.753152000     -0.004724000
C       -1.325955000      1.596227000     -0.039346000
C       -2.686783000      1.271704000     -0.034440000
C       -3.280351000      0.010012000      0.006822000
C       -2.695454000     -1.257770000      0.036145000
C       -1.339387000     -1.595224000      0.023153000
H       -1.100725000      2.660547000     -0.086951000
H       -3.369910000      2.114386000     -0.069104000
H       -4.367314000      0.014622000      0.011058000
H       -3.386125000     -2.094524000      0.062344000
H       -1.108315000     -2.657220000      0.031761000
C        1.102804000     -1.163758000     -0.015361000
C        1.918664000     -0.020464000     -0.007017000
C        1.118545000      1.130351000      0.002895000
O        1.531436000     -2.456869000     -0.014796000
H        2.495441000     -2.454782000     -0.020566000
O        3.272137000     -0.073248000     -0.002432000
H        3.605612000      0.833139000      0.020502000
O        1.690534000      2.382454000     -0.021232000
H        1.194188000      2.969684000      0.558279000
21
OH456
C       -1.367263000     -0.972927000      0.000087000
C       -1.098959000      0.479877000     -0.000061000
C        0.153635000      1.099207000      0.000078000
C        1.428152000      0.522382000     -0.000312000
C        1.780742000     -0.836642000     -0.000038000
C        0.944783000     -1.960680000      0.000358000
C       -0.437442000     -2.013324000      0.000375000
H        1.486467000     -2.899625000      0.000598000
H       -0.864171000     -3.012999000      0.000554000
C       -2.768633000     -1.122856000     -0.000203000
C       -3.353884000      0.145686000     -0.000266000
C       -2.348559000      1.127684000     -0.000169000
H       -3.288775000     -2.070362000     -0.000337000
H       -4.416538000      0.348440000     -0.000530000
H       -2.537552000      2.194264000     -0.000570000
O        3.108229000     -1.111735000     -0.000181000
H        3.586784000     -0.269960000     -0.000307000
O        2.523066000      1.365041000     -0.000481000
H        2.203808000      2.276457000      0.000708000
O        0.230231000      2.469414000      0.000506000
H       -0.657657000      2.841573000      0.002039000
21
OH457
C       -1.112756000      0.365633000      0.000002000
C       -0.934005000     -1.114625000      0.000043000
C        0.257887000     -1.838087000     -0.000019000
C        1.564280000     -1.366822000      0.000006000
C        2.004164000     -0.037521000      0.000018000
C        1.293495000      1.148048000     -0.000042000
C       -0.114788000      1.327491000     -0.000006000
H        0.141065000     -2.921171000     -0.000109000
H        3.081208000      0.087747000      0.000088000
C       -2.504652000      0.607750000     -0.000062000
C       -3.160479000     -0.628611000     -0.000015000
C       -2.223393000     -1.671041000      0.000009000
H       -3.004810000      1.567575000     -0.000200000
H       -4.235188000     -0.756599000     -0.000055000
H       -2.441735000     -2.729291000     -0.000001000
O       -0.448169000      2.658322000      0.000020000
H       -1.406137000      2.753075000      0.000765000
O        2.058665000      2.277853000     -0.000066000
H        1.466101000      3.041052000      0.000111000
O        2.605524000     -2.265538000     -0.000060000
H        2.252804000     -3.160782000      0.000658000
21
OH458
C       -0.176858000     -0.960546000     -0.005669000
C       -1.271916000      0.029585000      0.004110000
C       -1.158791000      1.427944000      0.004200000
C        0.013788000      2.188655000     -0.008725000
C        1.333327000      1.767459000     -0.013596000
C        1.892594000      0.491906000     -0.005432000
C        1.203909000     -0.731130000      0.002437000
H       -0.153338000      3.259585000     -0.011648000
H        2.082554000      2.552860000     -0.018676000
C       -0.784104000     -2.234849000     -0.015965000
C       -2.172974000     -2.066503000     -0.009119000
C       -2.478048000     -0.701577000      0.003758000
H       -0.287794000     -3.196649000     -0.042403000
H       -2.898361000     -2.868725000     -0.017737000
H       -3.483606000     -0.301260000      0.005900000
O        2.063090000     -1.799289000      0.014478000
H        1.564391000     -2.618369000      0.096809000
O        3.261651000      0.457433000     -0.001836000
H        3.536042000     -0.468206000      0.014918000
O       -2.287932000      2.187222000      0.013604000
H       -3.059921000      1.612165000      0.026870000
21
OH467
C       -0.895968000     -1.068800000      0.000253000
C       -1.330413000      0.344914000     -0.000202000
C       -0.495346000      1.464586000     -0.000011000
C        0.904733000      1.498329000      0.000095000
C        1.826548000      0.463042000     -0.000028000
C        1.620759000     -0.936178000     -0.000045000
C        0.399547000     -1.585875000      0.000220000
H        1.313283000      2.505524000      0.000432000
H        0.484183000     -2.669116000      0.000260000
C       -2.068853000     -1.848791000      0.000135000
C       -3.175338000     -0.993333000     -0.000086000
C       -2.739277000      0.340402000     -0.000305000
H       -2.091688000     -2.929346000      0.000190000
H       -4.210959000     -1.306394000     -0.000208000
H       -3.398207000      1.199643000     -0.000791000
O        2.729080000     -1.742641000     -0.000062000
H        3.511295000     -1.177150000     -0.000628000
O        3.166808000      0.774018000     -0.000043000
H        3.287378000      1.728776000     -0.000512000
O       -1.042313000      2.711776000      0.000105000
H       -2.002224000      2.633064000      0.001107000
21
OH468
C        0.945913000      0.723100000      0.000048000
C        0.927152000     -0.741696000     -0.000012000
C       -0.197169000     -1.588983000      0.000013000
C       -1.543873000     -1.238939000      0.000033000
C       -2.118436000      0.034357000      0.000024000
C       -1.512499000      1.291733000     -0.000013000
C       -0.159177000      1.602092000      0.000013000
C        2.300642000      1.111308000      0.000044000
C        3.099149000     -0.039138000     -0.000034000
C        2.273561000     -1.166938000     -0.000061000
H        2.692242000      2.120993000      0.000030000
H        4.180218000     -0.052383000     -0.000043000
H        2.638033000     -2.186793000     -0.000205000
O        0.073816000      2.940040000     -0.000013000
O       -3.479883000      0.112493000     -0.000085000
O       -0.006175000     -2.934338000      0.000008000
H        0.938363000     -3.121525000      0.000264000
H       -2.222588000     -2.087003000      0.000003000
H       -3.853222000     -0.775209000      0.000201000
H        1.023391000      3.098726000      0.000092000
H       -2.190070000      2.136250000      0.000049000
21
OH478
C       -0.198119000     -0.973700000     -0.010289000
C       -1.277993000      0.036391000     -0.003189000
C       -1.151529000      1.434103000      0.004111000
C        0.027358000      2.183668000     -0.006638000
C        1.342241000      1.735679000     -0.027339000
C        1.870671000      0.454125000     -0.010437000
C        1.187277000     -0.778168000      0.000476000
H       -0.123183000      3.256641000     -0.011425000
H        2.090215000      2.524860000     -0.067175000
C       -0.814829000     -2.237921000     -0.007331000
C       -2.200455000     -2.052522000     -0.001667000
C       -2.490226000     -0.680624000      0.001726000
H       -0.288285000     -3.179114000     -0.010922000
H       -2.938287000     -2.843682000     -0.001100000
H       -3.491667000     -0.268844000      0.005007000
O        1.948843000     -1.893772000      0.018986000
H        2.874408000     -1.605576000      0.039236000
O        3.258219000      0.284447000     -0.046074000
H        3.684738000      0.989278000      0.449702000
O       -2.272700000      2.204907000      0.019174000
H       -3.049208000      1.635593000      0.023442000
21
OH567
C       -1.399177000     -0.744387000      0.000011000
C       -1.395113000      0.751516000      0.000159000
C       -0.277662000      1.581602000     -0.000669000
C        1.066798000      1.245485000     -0.000283000
C        1.667449000     -0.025957000      0.000362000
C        1.060656000     -1.289596000     -0.000312000
C       -0.302297000     -1.589410000     -0.000592000
H       -0.487862000      2.651097000     -0.001786000
H       -0.505313000     -2.656801000     -0.001154000
C       -2.751061000     -1.141358000      0.000122000
C       -3.546267000      0.008990000      0.000347000
C       -2.735808000      1.158937000      0.000355000
H       -3.098586000     -2.164460000      0.000088000
H       -4.628849000      0.015416000      0.000576000
H       -3.078972000      2.183966000      0.000475000
O        1.892818000     -2.375112000     -0.000067000
H        2.803821000     -2.053170000     -0.000686000
O        3.037066000     -0.077432000      0.001155000
H        3.371409000      0.830442000      0.001537000
O        2.031260000      2.246081000     -0.001513000
H        1.610086000      3.110275000      0.007363000
21
OH568
C        0.881335000     -1.071939000     -0.000073000
C        1.332899000      0.331389000      0.000083000
C        0.513471000      1.466845000     -0.000022000
C       -0.884615000      1.534143000     -0.000021000
C       -1.831668000      0.523034000      0.000038000
C       -1.625291000     -0.882737000     -0.000033000
C       -0.429273000     -1.562863000     -0.000141000
H       -1.296178000      2.536467000     -0.000078000
H       -0.509755000     -2.649982000     -0.000235000
C        2.038825000     -1.871484000      0.000050000
C        3.160201000     -1.032767000      0.000087000
C        2.742807000      0.305421000      0.000118000
H        2.046491000     -2.952668000      0.000070000
H        4.190703000     -1.361856000      0.000162000
H        3.414107000      1.155035000      0.000308000
O       -2.833690000     -1.569415000     -0.000049000
H       -2.675996000     -2.517628000      0.000564000
O       -3.119441000      0.944983000      0.000122000
H       -3.688481000      0.161995000      0.000182000
O        1.088219000      2.698747000     -0.000174000
H        2.046244000      2.599878000     -0.000683000
21
OH578
C        1.115208000      0.411352000      0.000072000
C        0.988168000     -1.077039000     -0.000025000
C       -0.173013000     -1.850772000     -0.000017000
C       -1.493973000     -1.432429000     -0.000030000
C       -1.977160000     -0.114785000      0.000169000
C       -1.304523000      1.088536000      0.000137000
C        0.093669000      1.350633000     -0.000189000
H       -0.013345000     -2.928583000     -0.000096000
H       -3.063148000     -0.055830000      0.000316000
C        2.490804000      0.708351000      0.000261000
C        3.193934000     -0.500713000      0.000078000
C        2.296392000     -1.581824000     -0.000031000
H        2.909670000      1.701947000      0.000371000
H        4.272825000     -0.589692000      0.000161000
H        2.555537000     -2.631180000     -0.000068000
O        0.465513000      2.652492000     -0.000422000
H       -0.336741000      3.193416000     -0.000660000
O       -2.029587000      2.269695000      0.000211000
H       -2.972711000      2.082517000      0.000538000
O       -2.510908000     -2.363862000     -0.000101000
H       -2.129264000     -3.247069000     -0.000624000
21
OH678
C        1.112535000      0.491200000     -0.000223000
C        1.374714000     -0.968256000      0.000252000
C        0.450105000     -2.007742000     -0.000004000
C       -0.935302000     -1.944251000     -0.000389000
C       -1.752741000     -0.808208000     -0.000121000
C       -1.408636000      0.543486000      0.000384000
C       -0.127976000      1.133428000     -0.000197000
H        0.872009000     -3.009391000      0.000054000
H       -1.464737000     -2.894122000     -0.000896000
C        2.358087000      1.135071000     -0.000343000
C        3.361368000      0.150755000      0.000090000
C        2.776277000     -1.119150000      0.000514000
H        2.503814000      2.204000000     -0.000583000
H        4.425099000      0.349704000      0.000093000
H        3.295285000     -2.067582000      0.000833000
O       -0.102966000      2.484550000     -0.000482000
H       -1.018998000      2.799406000     -0.000463000
O       -2.430133000      1.476114000      0.000971000
H       -3.271975000      1.003413000      0.000053000
O       -3.123250000     -0.974622000     -0.000355000
H       -3.340288000     -1.911751000      0.000063000
22
OH4567
C       -1.254833000     -1.083856000      0.008962000
C       -1.389944000      0.393274000     -0.008567000
C       -0.350713000      1.318968000     -0.001565000
C        1.031520000      1.088301000     -0.001977000
C        1.726734000     -0.121793000     -0.006615000
C        1.236613000     -1.442154000     -0.000238000
C       -0.089396000     -1.845972000      0.011166000
H       -0.215394000     -2.924729000      0.019678000
C       -2.564899000     -1.603447000      0.012338000
C       -3.467922000     -0.537052000     -0.006416000
C       -2.768584000      0.680939000     -0.020567000
H       -2.811566000     -2.655400000      0.021671000
H       -4.546019000     -0.629629000     -0.014182000
H       -3.235632000      1.657138000     -0.054158000
O        2.167226000     -2.445708000     -0.001814000
H        3.044252000     -2.040942000     -0.004991000
O        3.093243000     -0.047772000     -0.009163000
H        3.343667000      0.887358000     -0.006432000
O        1.871789000      2.184291000      0.004787000
H        1.325090000      2.980809000      0.025589000
O       -0.629442000      2.665186000      0.004846000
H       -1.578390000      2.794170000      0.104449000
22
OH4568
C        0.856939000     -0.927524000     -0.000189000
C        1.413058000      0.435685000      0.000186000
C        0.708549000      1.647707000     -0.000103000
C       -0.672663000      1.837480000     -0.000153000
C       -1.689635000      0.888038000      0.000015000
C       -1.626951000     -0.508179000      0.000156000
C       -0.487914000     -1.324733000     -0.000215000
H       -0.980721000      2.878979000     -0.000565000
C        1.944190000     -1.818583000     -0.000185000
C        3.127861000     -1.071006000      0.000255000
C        2.817212000      0.294375000      0.000492000
H        1.858957000     -2.893772000     -0.000364000
H        4.128500000     -1.481864000      0.000451000
H        3.553216000      1.088865000      0.001042000
O       -0.713197000     -2.657891000     -0.000395000
H       -1.671877000     -2.795780000     -0.000095000
O       -2.814445000     -1.220341000      0.000269000
H       -3.545766000     -0.590563000      0.001212000
O       -2.996745000      1.325992000      0.000005000
H       -3.021834000      2.287781000      0.000879000
O        1.398553000      2.821769000     -0.000261000
H        2.342309000      2.630563000     -0.001055000
22
OH4578
C       -0.506673000      1.181287000      0.010253000
C        0.941568000      0.864364000     -0.018851000
C        1.550979000     -0.391294000      0.000555000
C        0.943890000     -1.654934000     -0.005446000
C       -0.419647000     -1.938257000     -0.027579000
C       -1.527939000     -1.109555000     -0.015819000
C       -1.587564000      0.299904000      0.014611000
C       -0.620993000      2.584476000      0.015671000
C        0.665237000      3.128666000     -0.017453000
C        1.619137000      2.099297000     -0.040680000
H       -1.553588000      3.125298000      0.030253000
H        0.895483000      4.185873000     -0.033012000
O       -2.820258000      0.861430000      0.040898000
H       -3.471470000      0.145700000      0.046389000
O       -2.797138000     -1.672730000     -0.035400000
H       -2.740432000     -2.626275000      0.072060000
O        1.755860000     -2.758564000      0.009997000
H        2.670026000     -2.447248000      0.040539000
O        2.922799000     -0.480434000      0.021223000
H        3.295886000      0.387993000      0.204744000
H       -0.622709000     -3.006648000     -0.045477000
H        2.688720000      2.253963000     -0.100810000
22
OH4678
C       -0.855607000     -0.900453000     -0.015318000
C       -1.401845000      0.459317000      0.012797000
C       -0.672732000      1.655971000      0.015718000
C        0.710554000      1.818903000     -0.010813000
C        1.738658000      0.878266000     -0.021491000
C        1.660258000     -0.530245000     -0.002326000
C        0.492928000     -1.295667000      0.004680000
H        1.023757000      2.859395000     -0.019105000
C       -1.957143000     -1.780236000     -0.044704000
C       -3.135392000     -1.020461000     -0.026614000
C       -2.809803000      0.337299000      0.009498000
H       -1.929988000     -2.860756000     -0.107089000
H       -4.138561000     -1.423732000     -0.048273000
H       -3.535155000      1.140914000      0.019338000
O        0.779938000     -2.638587000      0.027861000
H       -0.024990000     -3.134231000      0.209748000
O        2.863100000     -1.176976000      0.016236000
H        2.675305000     -2.123800000      0.050878000
O        3.020531000      1.328760000     -0.036717000
H        3.013180000      2.291670000     -0.031858000
O       -1.340452000      2.842252000      0.035586000
H       -2.287742000      2.670792000      0.054075000
22
OH5678
C        1.401025000      0.401516000      0.001721000
C        1.264039000     -1.076534000     -0.000130000
C        0.093838000     -1.837771000     -0.015430000
C       -1.218395000     -1.413616000     -0.009319000
C       -1.710777000     -0.092445000      0.001294000
C       -1.015140000      1.110234000     -0.004104000
C        0.378001000      1.346579000     -0.004007000
H        0.237586000     -2.917261000     -0.039088000
C        2.777139000      0.689700000      0.006424000
C        3.475632000     -0.524798000      0.007401000
C        2.569863000     -1.595941000      0.002648000
H        3.202267000      1.680934000      0.008589000
H        4.553675000     -0.620561000      0.011141000
H        2.818307000     -2.648171000      0.000950000
O        0.754129000      2.645868000     -0.005877000
H       -0.047456000      3.189063000     -0.007149000
O       -1.759629000      2.273068000      0.001668000
H       -2.695508000      2.033183000      0.001903000
O       -3.072308000      0.071134000      0.014756000
H       -3.472112000     -0.810365000      0.044328000
O       -2.265150000     -2.333800000     -0.032820000
H       -1.944449000     -3.198523000      0.238534000
23
OH45678
C       -1.298018000     -0.765537000      0.011704000
C       -1.320487000      0.709230000     -0.015668000
C       -0.230091000      1.584084000     -0.001060000
C        1.127955000      1.278919000     -0.002953000
C        1.737649000      0.018158000     -0.014617000
C        1.169377000     -1.254183000     -0.008337000
C       -0.187121000     -1.615518000      0.013585000
C       -2.637715000     -1.198321000      0.013923000
C       -3.463508000     -0.070859000     -0.016829000
C       -2.677275000      1.091009000     -0.037407000
H       -2.950654000     -2.230197000      0.027150000
H       -4.545150000     -0.088038000     -0.031739000
H       -3.069586000      2.098658000     -0.092801000
O       -0.449604000     -2.943544000      0.030435000
H        0.396890000     -3.413445000      0.026924000
O        2.028859000     -2.336254000     -0.014732000
H        2.935487000     -2.003249000     -0.010991000
O        3.107382000     -0.002796000     -0.018856000
H        3.418196000      0.914354000     -0.009506000
O        2.045136000      2.314592000      0.013811000
H        1.552793000      3.144897000      0.053589000
O       -0.442785000      2.942988000      0.013994000
H       -1.374466000      3.115248000      0.186121000
