data_mol2_opt_15-QR-15-2352-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.5764 _cell_length_b 7.1253 _cell_length_c 36.4055 _cell_angle_alpha 90.0 _cell_angle_beta 39.16420000000001 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,+y,1/2-z 4 +x,-y,1/2+z 5 1/2-x,1/2-y,-z 6 1/2+x,1/2+y,+z 7 1/2-x,1/2+y,1/2-z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.309609640000 0.570358530000 0.718671530000 1.000000000000 C2 C 0.177923650000 0.605813720000 0.758427030000 1.000000000000 C3 C 0.884897150000 0.693391000000 0.351915050000 1.000000000000 C4 C 0.397629250000 0.592199610000 0.660125630000 1.000000000000 C5 C 0.820821540000 0.751453140000 0.343639600000 1.000000000000 C6 C 0.136930230000 0.662180500000 0.738944470000 1.000000000000 C7 C 0.214914660000 0.824616570000 0.587218240000 1.000000000000 C8 C 0.291934980000 0.852405790000 0.530720200000 1.000000000000 C9 C 0.812625250000 0.660067600000 0.409411380000 1.000000000000 C10 C 0.444901720000 0.675508430000 0.578711040000 1.000000000000 C11 C 0.615656710000 0.834683910000 0.386418990000 1.000000000000 C12 C 0.358625150000 0.650788380000 0.638185600000 1.000000000000 C13 C 0.687269070000 0.775145000000 0.392236970000 1.000000000000 C14 C 0.402651150000 0.733391390000 0.559069150000 1.000000000000 C15 C 0.225948770000 0.686393790000 0.678276520000 1.000000000000 C16 C 0.266619020000 0.764881090000 0.603534230000 1.000000000000 C17 C 0.427282350000 0.823191130000 0.485292740000 1.000000000000 C18 C 0.484781270000 0.763721480000 0.498149660000 1.000000000000 C19 C 0.621865400000 0.738317390000 0.448879620000 1.000000000000 N1 N 0.687768170000 0.680956520000 0.455746770000 1.000000000000 N2 N 0.492517940000 0.857708190000 0.430212790000 1.000000000000 N3 N 0.183088950000 0.741935150000 0.660366190000 1.000000000000 H1 H 0.339720790000 0.525851300000 0.735168080000 1.000000000000 H2 H 0.109769720000 0.587700480000 0.804634800000 1.000000000000 H3 H 0.987422210000 0.673216730000 0.315921690000 1.000000000000 H4 H 0.498186950000 0.565439470000 0.629574630000 1.000000000000 H5 H 0.870872420000 0.779422550000 0.300445130000 1.000000000000 H6 H 0.037232250000 0.690006360000 0.768336230000 1.000000000000 H7 H 0.112595260000 0.845975970000 0.622111520000 1.000000000000 H8 H 0.255607410000 0.897627170000 0.517143890000 1.000000000000 H9 H 0.860369860000 0.613841110000 0.417498170000 1.000000000000 H10 H 0.545334920000 0.649723900000 0.547562240000 1.000000000000 H11 H 0.665490140000 0.862971550000 0.343149420000 1.000000000000 #END data_mol2_opt_33-QR-33-2438-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.0437 _cell_length_b 17.5708 _cell_length_c 4.2588 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.965600730000 0.377026000000 0.204585940000 1.000000000000 C2 C 0.981302720000 0.309514750000 0.032512950000 1.000000000000 C3 C 1.292842250000 0.619688250000 1.241328440000 1.000000000000 C4 C 1.020566160000 0.413418930000 0.367442430000 1.000000000000 C5 C 1.357298910000 0.579528140000 1.196968380000 1.000000000000 C6 C 1.051407900000 0.279790810000 0.026678990000 1.000000000000 C7 C 1.304704220000 0.284899710000 0.319236340000 1.000000000000 C8 C 1.363801510000 0.315491460000 0.468060560000 1.000000000000 C9 C 1.228055240000 0.592069890000 1.096125470000 1.000000000000 C10 C 1.152470100000 0.419380820000 0.529142270000 1.000000000000 C11 C 1.421116650000 0.469225350000 0.956611660000 1.000000000000 C12 C 1.094256500000 0.384225520000 0.366836110000 1.000000000000 C13 C 1.356187820000 0.513245840000 1.010702120000 1.000000000000 C14 C 1.223903390000 0.388929980000 0.521925400000 1.000000000000 C15 C 1.109990220000 0.316206270000 0.193500480000 1.000000000000 C16 C 1.233113490000 0.320071610000 0.339484730000 1.000000000000 C17 C 1.357144370000 0.383746700000 0.650788880000 1.000000000000 C18 C 1.288251830000 0.421326140000 0.681978930000 1.000000000000 C19 C 1.288099460000 0.489494750000 0.872538820000 1.000000000000 N1 N 1.225173950000 0.530353370000 0.920604180000 1.000000000000 N2 N 1.422120250000 0.407792570000 0.786739760000 1.000000000000 N3 N 1.178272540000 0.285818170000 0.183573280000 1.000000000000 H1 H 0.909632330000 0.399457840000 0.205587590000 1.000000000000 H2 H 0.936958680000 0.281581820000 -0.094957780000 1.000000000000 H3 H 1.290984530000 0.670912120000 1.382508810000 1.000000000000 H4 H 1.008978140000 0.464925170000 0.499076980000 1.000000000000 H5 H 1.409093750000 0.597745910000 1.302467940000 1.000000000000 H6 H 1.064738280000 0.228482090000 -0.102506940000 1.000000000000 H7 H 1.308619090000 0.233460220000 0.180194830000 1.000000000000 H8 H 1.418470900000 0.290240860000 0.456672750000 1.000000000000 H9 H 1.176053170000 0.622482960000 1.126608590000 1.000000000000 H10 H 1.142204600000 0.470655560000 0.661515470000 1.000000000000 H11 H 1.473236410000 0.487302530000 1.061958780000 1.000000000000 #END data_mol2_opt_15-QR-15-5363-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 25.2949 _cell_length_b 7.068 _cell_length_c 17.0618 _cell_angle_alpha 90.0 _cell_angle_beta 117.3292 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,+y,1/2-z 4 +x,-y,1/2+z 5 1/2-x,1/2-y,-z 6 1/2+x,1/2+y,+z 7 1/2-x,1/2+y,1/2-z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.471084590000 0.769821950000 0.973843310000 1.000000000000 C2 C 0.510910690000 0.771901080000 1.065774470000 1.000000000000 C3 C 0.102805790000 1.037555040000 0.763354040000 1.000000000000 C4 C 0.412270780000 0.813791600000 0.944009490000 1.000000000000 C5 C 0.094434030000 1.079211790000 0.835503950000 1.000000000000 C6 C 0.491228290000 0.817698810000 1.125888830000 1.000000000000 C7 C 0.338610420000 0.999172300000 1.198252230000 1.000000000000 C8 C 0.281889450000 1.046287430000 1.177442690000 1.000000000000 C9 C 0.160507000000 0.986128120000 0.778385420000 1.000000000000 C10 C 0.330383790000 0.908700770000 0.977426060000 1.000000000000 C11 C 0.137219860000 1.110330590000 0.997727140000 1.000000000000 C12 C 0.390121620000 0.862304320000 1.004579490000 1.000000000000 C13 C 0.143140780000 1.069104310000 0.920517630000 1.000000000000 C14 C 0.310555740000 0.955690320000 1.038981310000 1.000000000000 C15 C 0.430281290000 0.864283280000 1.097161260000 1.000000000000 C16 C 0.355105110000 0.952723510000 1.130565270000 1.000000000000 C17 C 0.236387360000 1.051346320000 1.087524300000 1.000000000000 C18 C 0.249383210000 1.006626390000 1.017437380000 1.000000000000 C19 C 0.199996420000 1.015920280000 0.929554240000 1.000000000000 N1 N 0.206951880000 0.975423230000 0.856973820000 1.000000000000 N2 N 0.181096700000 1.102187030000 1.077095060000 1.000000000000 N3 N 0.412183500000 0.908787530000 1.157589240000 1.000000000000 H1 H 0.487743420000 0.733090330000 0.927526530000 1.000000000000 H2 H 0.557333810000 0.736658230000 1.088012680000 1.000000000000 H3 H 0.066732840000 1.043335880000 0.696783590000 1.000000000000 H4 H 0.381666130000 0.812516660000 0.874003000000 1.000000000000 H5 H 0.051077760000 1.119698960000 0.828438580000 1.000000000000 H6 H 0.520667660000 0.820252220000 1.196185910000 1.000000000000 H7 H 0.373566330000 0.994624410000 1.265687750000 1.000000000000 H8 H 0.268182890000 1.082160050000 1.227106520000 1.000000000000 H9 H 0.168669540000 0.952138070000 0.722708620000 1.000000000000 H10 H 0.299178530000 0.908366060000 0.908137480000 1.000000000000 H11 H 0.093790030000 1.151079690000 0.990957140000 1.000000000000 #END data_mol2_opt_19-QR-19-6171-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.3195 _cell_length_b 4.0104 _cell_length_c 32.5066 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.261193890000 0.089437140000 0.249090060000 1.000000000000 C2 C 0.145959890000 -0.063970650000 0.234279010000 1.000000000000 C3 C 0.966432910000 0.127901140000 0.113069300000 1.000000000000 C4 C 0.371737540000 0.086777450000 0.225821100000 1.000000000000 C5 C 0.939016250000 -0.035826680000 0.076995720000 1.000000000000 C6 C 0.143497710000 -0.216602810000 0.196625500000 1.000000000000 C7 C 0.345949400000 -0.546455930000 0.072294820000 1.000000000000 C8 C 0.447960890000 -0.564687890000 0.046297350000 1.000000000000 C9 C 0.866189980000 0.158701700000 0.142238970000 1.000000000000 C10 C 0.483413980000 -0.078575790000 0.161425080000 1.000000000000 C11 C 0.779425060000 -0.337014470000 0.033942290000 1.000000000000 C12 C 0.372939710000 -0.069509540000 0.186448540000 1.000000000000 C13 C 0.813567570000 -0.164749410000 0.070631880000 1.000000000000 C14 C 0.480332290000 -0.233946100000 0.123011400000 1.000000000000 C15 C 0.256814140000 -0.224029860000 0.171573300000 1.000000000000 C16 C 0.357794180000 -0.381599520000 0.111279290000 1.000000000000 C17 C 0.571037970000 -0.421160770000 0.056677640000 1.000000000000 C18 C 0.589871130000 -0.255920950000 0.094628940000 1.000000000000 C19 C 0.718039010000 -0.121833880000 0.101827480000 1.000000000000 N1 N 0.747958230000 0.041171010000 0.137221770000 1.000000000000 N2 N 0.664875920000 -0.459543750000 0.027061110000 1.000000000000 N3 N 0.251638790000 -0.375384750000 0.134740490000 1.000000000000 H1 H 0.260708770000 0.208754810000 0.279014170000 1.000000000000 H2 H 0.059438360000 -0.058975670000 0.253197850000 1.000000000000 H3 H 1.061383360000 0.231053680000 0.119334290000 1.000000000000 H4 H 0.459926500000 0.203334950000 0.236925140000 1.000000000000 H5 H 1.011960620000 -0.068164590000 0.053280120000 1.000000000000 H6 H 0.057001050000 -0.335099800000 0.184682510000 1.000000000000 H7 H 0.252316080000 -0.653073710000 0.065010820000 1.000000000000 H8 H 0.441803870000 -0.687172740000 0.016679870000 1.000000000000 H9 H 0.884652210000 0.286742290000 0.171143900000 1.000000000000 H10 H 0.572152530000 0.035791230000 0.171850570000 1.000000000000 H11 H 0.852314520000 -0.369996720000 0.010047580000 1.000000000000 #END data_mol2_opt_33-QR-33-665-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.1314 _cell_length_b 24.0667 _cell_length_c 3.6784 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.658266900000 0.578176520000 0.527156210000 1.000000000000 C2 C 0.574492940000 0.558188750000 0.644460980000 1.000000000000 C3 C 0.781707720000 0.922497920000 0.359186400000 1.000000000000 C4 C 0.674081980000 0.634071680000 0.504874120000 1.000000000000 C5 C 0.706287390000 0.949586660000 0.467552180000 1.000000000000 C6 C 0.508377170000 0.594346880000 0.736812830000 1.000000000000 C7 C 0.396933370000 0.776752440000 0.893995670000 1.000000000000 C8 C 0.404192520000 0.832727760000 0.885983200000 1.000000000000 C9 C 0.780497770000 0.863970070000 0.357190620000 1.000000000000 C10 C 0.619791780000 0.730589780000 0.581396170000 1.000000000000 C11 C 0.551716510000 0.943968010000 0.685284010000 1.000000000000 C12 C 0.606902140000 0.673007470000 0.598928480000 1.000000000000 C13 C 0.631712730000 0.918279670000 0.571082720000 1.000000000000 C14 C 0.552213360000 0.767293690000 0.676595610000 1.000000000000 C15 C 0.522541630000 0.652817820000 0.716928480000 1.000000000000 C16 C 0.469933760000 0.742112150000 0.791242720000 1.000000000000 C17 C 0.484582140000 0.859381140000 0.774809290000 1.000000000000 C18 C 0.559099030000 0.827865590000 0.668734710000 1.000000000000 C19 C 0.636407910000 0.859175470000 0.560984540000 1.000000000000 N1 N 0.711913100000 0.833502460000 0.452443560000 1.000000000000 N2 N 0.481673030000 0.916438660000 0.782017490000 1.000000000000 N3 N 0.456510000000 0.687355890000 0.809379640000 1.000000000000 H1 H 0.709578650000 0.548709540000 0.455501660000 1.000000000000 H2 H 0.563349000000 0.513746460000 0.660263690000 1.000000000000 H3 H 0.840603750000 0.944778370000 0.277182300000 1.000000000000 H4 H 0.737812060000 0.649593330000 0.415711610000 1.000000000000 H5 H 0.702885400000 0.994614810000 0.475019060000 1.000000000000 H6 H 0.444063930000 0.580153380000 0.826818870000 1.000000000000 H7 H 0.336855480000 0.755872640000 0.977185180000 1.000000000000 H8 H 0.350255810000 0.859888290000 0.962347440000 1.000000000000 H9 H 0.839101230000 0.841219580000 0.272639650000 1.000000000000 H10 H 0.682645470000 0.746939620000 0.493530620000 1.000000000000 H11 H 0.548001370000 0.989153240000 0.693304520000 1.000000000000 #END data_mol2_opt_14-QR-14-3611-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.6115 _cell_length_b 7.0914 _cell_length_c 17.0068 _cell_angle_alpha 90.0 _cell_angle_beta 103.7781 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.059505400000 0.516070710000 0.752606090000 1.000000000000 C2 C -0.019246760000 0.498347140000 0.804743470000 1.000000000000 C3 C 0.783722120000 0.835874640000 0.919248580000 1.000000000000 C4 C 0.175004660000 0.568476990000 0.782977780000 1.000000000000 C5 C 0.799993550000 0.860999180000 1.001238510000 1.000000000000 C6 C 0.018864010000 0.533284450000 0.885951200000 1.000000000000 C7 C 0.317684800000 0.705634150000 1.116714810000 1.000000000000 C8 C 0.429338930000 0.757146700000 1.154261710000 1.000000000000 C9 C 0.669971100000 0.782609890000 0.874709940000 1.000000000000 C10 C 0.335361500000 0.659660600000 0.901301230000 1.000000000000 C11 C 0.715104790000 0.857074310000 1.121683900000 1.000000000000 C12 C 0.217978010000 0.605938840000 0.867207250000 1.000000000000 C13 C 0.703756200000 0.832938670000 1.037137520000 1.000000000000 C14 C 0.373860430000 0.694753110000 0.984184200000 1.000000000000 C15 C 0.138549270000 0.588092310000 0.919650140000 1.000000000000 C16 C 0.285771250000 0.672394370000 1.031055290000 1.000000000000 C17 C 0.519400660000 0.780523740000 1.110127760000 1.000000000000 C18 C 0.494194240000 0.750766170000 1.025545350000 1.000000000000 C19 C 0.591730520000 0.778978740000 0.987407040000 1.000000000000 N1 N 0.578230780000 0.755210480000 0.906436060000 1.000000000000 N2 N 0.628313490000 0.832720220000 1.156801980000 1.000000000000 N3 N 0.173581990000 0.621403460000 0.999559880000 1.000000000000 H1 H 0.027215950000 0.487626620000 0.688498960000 1.000000000000 H2 H -0.110390580000 0.456618530000 0.779449390000 1.000000000000 H3 H 0.854995790000 0.855850700000 0.888988010000 1.000000000000 H4 H 0.235528320000 0.582221550000 0.743565950000 1.000000000000 H5 H 0.885424310000 0.902097180000 1.038985960000 1.000000000000 H6 H -0.039373570000 0.520783120000 0.926860910000 1.000000000000 H7 H 0.248528140000 0.687210860000 1.148965890000 1.000000000000 H8 H 0.455962580000 0.782969110000 1.218801970000 1.000000000000 H9 H 0.654026320000 0.761651610000 0.809655880000 1.000000000000 H10 H 0.397067220000 0.674161970000 0.863241890000 1.000000000000 H11 H 0.800693840000 0.898269730000 1.159815840000 1.000000000000 #END data_mol2_opt_19-QR-19-4232-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 33.9841 _cell_length_b 3.8638 _cell_length_c 10.329 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.000307760000 0.132786070000 0.970008400000 1.000000000000 C2 C 0.012897060000 0.194750110000 1.099322700000 1.000000000000 C3 C 0.146241010000 -0.807772590000 0.399408810000 1.000000000000 C4 C 0.025172210000 -0.018731850000 0.882510020000 1.000000000000 C5 C 0.181096750000 -0.875243960000 0.461790510000 1.000000000000 C6 C 0.049976320000 0.104412880000 1.138505710000 1.000000000000 C7 C 0.175929750000 -0.375155560000 1.057881940000 1.000000000000 C8 C 0.203156310000 -0.527884780000 0.981444910000 1.000000000000 C9 C 0.116038920000 -0.647551370000 0.471059750000 1.000000000000 C10 C 0.090534000000 -0.272875870000 0.833958670000 1.000000000000 C11 C 0.220643890000 -0.845881460000 0.662804070000 1.000000000000 C12 C 0.063992680000 -0.116592030000 0.919706830000 1.000000000000 C13 C 0.185253680000 -0.783083930000 0.593090800000 1.000000000000 C14 C 0.128289360000 -0.365177500000 0.874463950000 1.000000000000 C15 C 0.076639540000 -0.053926310000 1.049978260000 1.000000000000 C16 C 0.137761450000 -0.288962630000 1.008082770000 1.000000000000 C17 C 0.194961390000 -0.608529730000 0.848569270000 1.000000000000 C18 C 0.158026050000 -0.529910850000 0.792866020000 1.000000000000 C19 C 0.153124340000 -0.622034650000 0.658059020000 1.000000000000 N1 N 0.118985930000 -0.558327030000 0.593847610000 1.000000000000 N2 N 0.225535520000 -0.763947970000 0.783764280000 1.000000000000 N3 N 0.112845940000 -0.140097490000 1.091055670000 1.000000000000 H1 H -0.029203620000 0.206652880000 0.941302270000 1.000000000000 H2 H -0.007267350000 0.315008330000 1.167113840000 1.000000000000 H3 H 0.141683870000 -0.873800770000 0.298626680000 1.000000000000 H4 H 0.015759220000 -0.066780160000 0.783767060000 1.000000000000 H5 H 0.205525900000 -0.997970730000 0.412078720000 1.000000000000 H6 H 0.060243370000 0.148931590000 1.236378570000 1.000000000000 H7 H 0.181550480000 -0.312392340000 1.158366270000 1.000000000000 H8 H 0.232169460000 -0.596132350000 1.016425970000 1.000000000000 H9 H 0.088070670000 -0.590275050000 0.424582650000 1.000000000000 H10 H 0.081793820000 -0.323116950000 0.735326360000 1.000000000000 H11 H 0.245239610000 -0.969091650000 0.613316380000 1.000000000000 #END data_mol2_opt_19-QR-19-492-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 33.6315 _cell_length_b 10.345 _cell_length_c 3.8958 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.249846720000 0.279946830000 0.083728510000 1.000000000000 C2 C 0.262662860000 0.151114720000 0.019629860000 1.000000000000 C3 C 0.395393510000 0.844155120000 1.061534410000 1.000000000000 C4 C 0.274591830000 0.366238010000 0.242812950000 1.000000000000 C5 C 0.430594030000 0.781777490000 1.128655560000 1.000000000000 C6 C 0.299838420000 0.111183290000 0.115565430000 1.000000000000 C7 C 0.425907750000 0.188286100000 0.618313130000 1.000000000000 C8 C 0.453199910000 0.263946830000 0.774993440000 1.000000000000 C9 C 0.365004040000 0.773043030000 0.899456230000 1.000000000000 C10 C 0.339996670000 0.412904550000 0.509349540000 1.000000000000 C11 C 0.470612690000 0.581240200000 1.097439460000 1.000000000000 C12 C 0.313522870000 0.328275040000 0.346306480000 1.000000000000 C13 C 0.434906020000 0.651023040000 1.034230440000 1.000000000000 C14 C 0.377908600000 0.371789330000 0.606046110000 1.000000000000 C15 C 0.326389180000 0.198466980000 0.281685600000 1.000000000000 C16 C 0.387569990000 0.238655060000 0.527903910000 1.000000000000 C17 C 0.444877770000 0.396462460000 0.856444640000 1.000000000000 C18 C 0.407679240000 0.452445950000 0.775942260000 1.000000000000 C19 C 0.402587790000 0.586632190000 0.870942900000 1.000000000000 N1 N 0.368098530000 0.650799350000 0.807864170000 1.000000000000 N2 N 0.475611170000 0.460659140000 1.014442630000 1.000000000000 N3 N 0.362709360000 0.156715400000 0.372889770000 1.000000000000 H1 H 0.220263750000 0.309266700000 0.005299610000 1.000000000000 H2 H 0.242596330000 0.084298980000 -0.106797340000 1.000000000000 H3 H 0.390699810000 0.944512680000 1.129411460000 1.000000000000 H4 H 0.265011300000 0.464621650000 0.292405490000 1.000000000000 H5 H 0.455168000000 0.831052760000 1.253056380000 1.000000000000 H6 H 0.310274650000 0.013647430000 0.069639720000 1.000000000000 H7 H 0.431632360000 0.088110560000 0.554649870000 1.000000000000 H8 H 0.482368230000 0.228594790000 0.845849980000 1.000000000000 H9 H 0.336745050000 0.819487810000 0.842784930000 1.000000000000 H10 H 0.331095020000 0.511173840000 0.561138520000 1.000000000000 H11 H 0.495362070000 0.630309750000 1.222161510000 1.000000000000 #END data_mol2_opt_14-QR-14-2797-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.4362 _cell_length_b 7.4446 _cell_length_c 18.4307 _cell_angle_alpha 90.0 _cell_angle_beta 70.8658 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.390747190000 0.797119420000 0.243949870000 1.000000000000 C2 C 0.349957130000 0.877987460000 0.185063940000 1.000000000000 C3 C 1.202416530000 0.467370910000 0.178528960000 1.000000000000 C4 C 0.522783490000 0.746537650000 0.229876730000 1.000000000000 C5 C 1.273465850000 0.511015690000 0.103718150000 1.000000000000 C6 C 0.441642770000 0.906578980000 0.113492070000 1.000000000000 C7 C 0.886067310000 0.873363000000 -0.065852930000 1.000000000000 C8 C 1.019178990000 0.830709310000 -0.086972310000 1.000000000000 C9 C 1.062596570000 0.506146080000 0.205836140000 1.000000000000 C10 C 0.757553590000 0.725152790000 0.138807010000 1.000000000000 C11 C 1.272884380000 0.639707350000 -0.020043900000 1.000000000000 C12 C 0.621200130000 0.774208600000 0.156091140000 1.000000000000 C13 C 1.204844290000 0.591712420000 0.057832520000 1.000000000000 C14 C 0.850724560000 0.754936600000 0.065772200000 1.000000000000 C15 C 0.579966780000 0.855623940000 0.096823250000 1.000000000000 C16 C 0.797376320000 0.837843200000 0.010620810000 1.000000000000 C17 C 1.076259120000 0.748725380000 -0.034081150000 1.000000000000 C18 C 0.994803780000 0.709295500000 0.042126830000 1.000000000000 C19 C 1.063176460000 0.626210070000 0.090249460000 1.000000000000 N1 N 0.995493170000 0.581512470000 0.164445670000 1.000000000000 N2 N 1.212866660000 0.713988390000 -0.064046390000 1.000000000000 N3 N 0.667797650000 0.885348110000 0.026102520000 1.000000000000 H1 H 0.316240380000 0.775889100000 0.300175040000 1.000000000000 H2 H 0.244864180000 0.917098060000 0.197423830000 1.000000000000 H3 H 1.250760220000 0.405177470000 0.215949730000 1.000000000000 H4 H 0.554574350000 0.684840900000 0.274520470000 1.000000000000 H5 H 1.381381650000 0.484602220000 0.079164640000 1.000000000000 H6 H 0.413070600000 0.967859350000 0.067729190000 1.000000000000 H7 H 0.841125500000 0.935333000000 -0.104916250000 1.000000000000 H8 H 1.088480660000 0.856108380000 -0.144233670000 1.000000000000 H9 H 1.003301990000 0.473216130000 0.264789530000 1.000000000000 H10 H 0.791397860000 0.663634180000 0.182333200000 1.000000000000 H11 H 1.381209770000 0.613494900000 -0.044929900000 1.000000000000 #END data_mol2_opt_2-QR-2-3182-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 33.7279 _cell_length_b 13.8736 _cell_length_c 50.4716 _cell_angle_alpha 147.4751 _cell_angle_beta 175.4463 _cell_angle_gamma 29.300100000000004 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.798144450000 0.834351370000 0.627962140000 1.000000000000 C2 C 1.387136920000 0.743095330000 1.015282480000 1.000000000000 C3 C -1.586364660000 2.126633000000 -0.769284640000 1.000000000000 C4 C 0.434290370000 1.043669240000 0.417090290000 1.000000000000 C5 C -1.269751460000 2.209312970000 -0.536895760000 1.000000000000 C6 C 1.600079120000 0.862509630000 1.183619720000 1.000000000000 C7 C 1.373362680000 1.510576610000 1.148178450000 1.000000000000 C8 C 1.063284670000 1.717344570000 0.973523630000 1.000000000000 C9 C -1.302082460000 1.912435880000 -0.613566440000 1.000000000000 C10 C 0.286668120000 1.387616140000 0.379554350000 1.000000000000 C11 C -0.332200610000 2.155516790000 0.096486920000 1.000000000000 C12 C 0.640393470000 1.172996220000 0.582552850000 1.000000000000 C13 C -0.681506880000 2.078697050000 -0.157308070000 1.000000000000 C14 C 0.506921230000 1.508368320000 0.553081240000 1.000000000000 C15 C 1.233595180000 1.080930650000 0.972624040000 1.000000000000 C16 C 1.111325860000 1.398549810000 0.947588840000 1.000000000000 C17 C 0.464263090000 1.831810390000 0.583494050000 1.000000000000 C18 C 0.176143850000 1.732162170000 0.367414710000 1.000000000000 C19 C -0.428844410000 1.863542380000 -0.023485770000 1.000000000000 N1 N -0.752908550000 1.786121830000 -0.260007140000 1.000000000000 N2 N 0.210357060000 2.039978060000 0.447558750000 1.000000000000 N3 N 1.454258530000 1.194294850000 1.145117110000 1.000000000000 H1 H 0.639718940000 0.736490130000 0.501045670000 1.000000000000 H2 H 1.668184650000 0.576926390000 1.177322090000 1.000000000000 H3 H -2.039505410000 2.220891510000 -1.062850110000 1.000000000000 H4 H -0.015181270000 1.114221530000 0.121680790000 1.000000000000 H5 H -1.463237100000 2.373255420000 -0.639527820000 1.000000000000 H6 H 2.046590500000 0.796715590000 1.477877950000 1.000000000000 H7 H 1.825864610000 1.421444420000 1.442301770000 1.000000000000 H8 H 1.250062750000 1.805683810000 1.118033790000 1.000000000000 H9 H -1.540448930000 1.842080510000 -0.789988700000 1.000000000000 H10 H -0.161546660000 1.461003440000 0.085526960000 1.000000000000 H11 H -0.524411230000 2.319919520000 -0.005195610000 1.000000000000 #END data_mol2_opt_4-QR-4-5992-4 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.4304 _cell_length_b 10.0067 _cell_length_c 4.4092 _cell_angle_alpha 90.0 _cell_angle_beta 109.9735 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.008483570000 0.434831520000 0.292141120000 1.000000000000 C2 C 0.028744260000 0.571842410000 0.366991380000 1.000000000000 C3 C 0.307816860000 -0.073891310000 -0.466684990000 1.000000000000 C4 C 0.058994370000 0.358159090000 0.169890910000 1.000000000000 C5 C 0.373531420000 0.005556470000 -0.490488610000 1.000000000000 C6 C 0.098857970000 0.629349320000 0.318263500000 1.000000000000 C7 C 0.343961050000 0.607916660000 -0.014333960000 1.000000000000 C8 C 0.399132370000 0.543205480000 -0.131482350000 1.000000000000 C9 C 0.246760860000 -0.015202880000 -0.347906450000 1.000000000000 C10 C 0.186376120000 0.340252140000 -0.008046120000 1.000000000000 C11 C 0.443730330000 0.227904030000 -0.416115010000 1.000000000000 C12 C 0.132562210000 0.414454650000 0.116003730000 1.000000000000 C13 C 0.377325550000 0.140680660000 -0.396576280000 1.000000000000 C14 C 0.257908990000 0.399291630000 -0.056673920000 1.000000000000 C15 C 0.152879300000 0.552483210000 0.191404340000 1.000000000000 C16 C 0.271926290000 0.539259700000 0.027885090000 1.000000000000 C17 C 0.387714210000 0.404467280000 -0.217667720000 1.000000000000 C18 C 0.317995930000 0.330618120000 -0.183499200000 1.000000000000 C19 C 0.312798490000 0.191649070000 -0.278825280000 1.000000000000 N1 N 0.248509420000 0.110701380000 -0.258034860000 1.000000000000 N2 N 0.449166040000 0.352982000000 -0.332205280000 1.000000000000 N3 N 0.221298090000 0.611454610000 0.146175800000 1.000000000000 H1 H -0.047393180000 0.391570870000 0.332885100000 1.000000000000 H2 H -0.012104140000 0.630799070000 0.463694220000 1.000000000000 H3 H 0.302231260000 -0.178227890000 -0.535981690000 1.000000000000 H4 H 0.043923570000 0.253622630000 0.112355530000 1.000000000000 H5 H 0.422608170000 -0.033518700000 -0.580251150000 1.000000000000 H6 H 0.115604510000 0.733409740000 0.373301160000 1.000000000000 H7 H 0.351509630000 0.712538610000 0.052151700000 1.000000000000 H8 H 0.454062780000 0.592413200000 -0.165561940000 1.000000000000 H9 H 0.193866550000 -0.075282390000 -0.326165630000 1.000000000000 H10 H 0.172610600000 0.236139030000 -0.066891450000 1.000000000000 H11 H 0.493143620000 0.189116890000 -0.505984870000 1.000000000000 #END data_mol2_opt_4-QR-4-1875-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.5903 _cell_length_b 9.9289 _cell_length_c 15.2804 _cell_angle_alpha 90.0 _cell_angle_beta 78.2093 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.223477470000 0.596306010000 0.990154270000 1.000000000000 C2 C 0.189637030000 0.734727250000 0.970292220000 1.000000000000 C3 C 1.582815530000 0.098493140000 0.691668400000 1.000000000000 C4 C 0.446141700000 0.521349040000 0.939549140000 1.000000000000 C5 C 1.740905000000 0.181437250000 0.627077710000 1.000000000000 C6 C 0.378374330000 0.795305640000 0.900449540000 1.000000000000 C7 C 1.201435750000 0.783995030000 0.656257330000 1.000000000000 C8 C 1.430631680000 0.721632830000 0.601654990000 1.000000000000 C9 C 1.338683480000 0.154302980000 0.751707470000 1.000000000000 C10 C 0.878862300000 0.508658920000 0.812600190000 1.000000000000 C11 C 1.808890330000 0.407820680000 0.557976580000 1.000000000000 C12 C 0.647142250000 0.580888520000 0.866316160000 1.000000000000 C13 C 1.654225510000 0.317137710000 0.623391180000 1.000000000000 C14 C 1.071135500000 0.570971390000 0.741562790000 1.000000000000 C15 C 0.612742690000 0.720312470000 0.846366240000 1.000000000000 C16 C 1.014568730000 0.712010350000 0.727781570000 1.000000000000 C17 C 1.494842820000 0.582076870000 0.613071330000 1.000000000000 C18 C 1.319438080000 0.504767320000 0.681947340000 1.000000000000 C19 C 1.404324340000 0.365081310000 0.686917710000 1.000000000000 N1 N 1.252032340000 0.280679540000 0.750067680000 1.000000000000 N2 N 1.735000510000 0.533421820000 0.552504990000 1.000000000000 N3 N 0.794818280000 0.782329480000 0.778276480000 1.000000000000 H1 H 0.071178050000 0.550610870000 1.045825290000 1.000000000000 H2 H 0.011803670000 0.792298680000 1.011233000000 1.000000000000 H3 H 1.641000800000 -0.006435370000 0.697102990000 1.000000000000 H4 H 0.473236950000 0.415765330000 0.954337360000 1.000000000000 H5 H 1.931197630000 0.144665280000 0.578767440000 1.000000000000 H6 H 0.357147820000 0.900484390000 0.883996180000 1.000000000000 H7 H 1.149514930000 0.889209940000 0.648738420000 1.000000000000 H8 H 1.575430620000 0.773438800000 0.547223140000 1.000000000000 H9 H 1.208600280000 0.091379230000 0.803633360000 1.000000000000 H10 H 0.909945100000 0.403565690000 0.826106600000 1.000000000000 H11 H 2.000078060000 0.371371430000 0.509362620000 1.000000000000 #END data_mol2_opt_4-QR-4-1987-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.517 _cell_length_b 9.9631 _cell_length_c 18.3834 _cell_angle_alpha 90.0 _cell_angle_beta 124.50979999999998 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.695729440000 0.582262840000 0.990551280000 1.000000000000 C2 C 0.600921710000 0.444500600000 0.970470510000 1.000000000000 C3 C 1.161383080000 1.083463860000 0.692093120000 1.000000000000 C4 C 0.768498880000 0.657649330000 0.940203190000 1.000000000000 C5 C 1.120705430000 1.002102820000 0.626686520000 1.000000000000 C6 C 0.580857890000 0.384978190000 0.900695510000 1.000000000000 C7 C 0.673126920000 0.399685270000 0.656606230000 1.000000000000 C8 C 0.736225070000 0.462974180000 0.601604760000 1.000000000000 C9 C 1.102423510000 1.026362430000 0.752964160000 1.000000000000 C10 C 0.821539700000 0.672070130000 0.813344460000 1.000000000000 C11 C 0.977353980000 0.777511760000 0.556925980000 1.000000000000 C12 C 0.750208820000 0.599245540000 0.866985900000 1.000000000000 C13 C 1.022980560000 0.866680600000 0.623009320000 1.000000000000 C14 C 0.799986140000 0.610976980000 0.742150080000 1.000000000000 C15 C 0.654794290000 0.460462160000 0.846850820000 1.000000000000 C16 C 0.701587830000 0.470423380000 0.728293410000 1.000000000000 C17 C 0.833703270000 0.602227740000 0.612866630000 1.000000000000 C18 C 0.867942170000 0.678096750000 0.682254480000 1.000000000000 C19 C 0.968457930000 0.817406420000 0.687329940000 1.000000000000 N1 N 1.010751720000 0.900229920000 0.751316560000 1.000000000000 N2 N 0.888026930000 0.652102820000 0.551611390000 1.000000000000 N3 N 0.632893020000 0.399520790000 0.778762590000 1.000000000000 H1 H 0.709807020000 0.627126180000 1.046159740000 1.000000000000 H2 H 0.544236600000 0.386588500000 1.011184430000 1.000000000000 H3 H 1.236227200000 1.188102940000 0.697579180000 1.000000000000 H4 H 0.840881510000 0.762748650000 0.955137670000 1.000000000000 H5 H 1.162379240000 1.039889960000 0.577766360000 1.000000000000 H6 H 0.509330160000 0.280309470000 0.884091800000 1.000000000000 H7 H 0.599167000000 0.294704430000 0.649169940000 1.000000000000 H8 H 0.716411010000 0.412185570000 0.546933290000 1.000000000000 H9 H 1.132580760000 1.087975420000 0.805615720000 1.000000000000 H10 H 0.893952290000 0.776709770000 0.826978840000 1.000000000000 H11 H 1.018805350000 0.815001630000 0.507669860000 1.000000000000 #END data_mol2_opt_14-QR-14-1489-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.3397 _cell_length_b 22.9186 _cell_length_c 16.1295 _cell_angle_alpha 90.0 _cell_angle_beta 166.2266 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.938295400000 0.593691750000 0.771409760000 1.000000000000 C2 C 0.766822200000 0.567539950000 0.682973080000 1.000000000000 C3 C 0.524099810000 0.943439810000 0.236967960000 1.000000000000 C4 C 0.859785700000 0.650104610000 0.677435710000 1.000000000000 C5 C 0.275316670000 0.964544540000 0.063542760000 1.000000000000 C6 C 0.520966870000 0.598185800000 0.502849090000 1.000000000000 C7 C -0.150869510000 0.769873880000 -0.057431620000 1.000000000000 C8 C -0.250209390000 0.825810090000 -0.163412730000 1.000000000000 C9 C 0.643515000000 0.885378890000 0.356786950000 1.000000000000 C10 C 0.516190310000 0.741305460000 0.388211740000 1.000000000000 C11 C -0.106852810000 0.947224610000 -0.165089480000 1.000000000000 C12 C 0.605418120000 0.683421800000 0.489898560000 1.000000000000 C13 C 0.150938440000 0.927877830000 0.012892800000 1.000000000000 C14 C 0.265855520000 0.772412990000 0.205178360000 1.000000000000 C15 C 0.432810350000 0.657020260000 0.400890070000 1.000000000000 C16 C 0.108946360000 0.741221130000 0.129717630000 1.000000000000 C17 C -0.100825660000 0.858346780000 -0.093475240000 1.000000000000 C18 C 0.155596050000 0.832844730000 0.088614630000 1.000000000000 C19 C 0.286747850000 0.869706620000 0.143268220000 1.000000000000 N1 N 0.532708570000 0.850004270000 0.313784890000 1.000000000000 N2 N -0.227924840000 0.914616310000 -0.216978380000 1.000000000000 N3 N 0.190727220000 0.686081770000 0.224479180000 1.000000000000 H1 H 1.132097980000 0.568520830000 0.914195440000 1.000000000000 H2 H 0.832946000000 0.522799320000 0.759986060000 1.000000000000 H3 H 0.627400690000 0.969972810000 0.281995510000 1.000000000000 H4 H 0.989599210000 0.670314870000 0.744092580000 1.000000000000 H5 H 0.172307880000 1.008876110000 -0.035497090000 1.000000000000 H6 H 0.386854330000 0.579243920000 0.432481660000 1.000000000000 H7 H -0.260411430000 0.744613640000 -0.107589580000 1.000000000000 H8 H -0.445273990000 0.848546650000 -0.304715580000 1.000000000000 H9 H 0.840262340000 0.867284000000 0.494921100000 1.000000000000 H10 H 0.642041070000 0.762269700000 0.451789290000 1.000000000000 H11 H -0.210935410000 0.991692330000 -0.264874980000 1.000000000000 #END data_mol2_opt_14-QR-14-1193-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.9964 _cell_length_b 15.8632 _cell_length_c 8.2601 _cell_angle_alpha 90.0 _cell_angle_beta 110.8213 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.557401740000 0.884539650000 0.440707500000 1.000000000000 C2 C 0.463159000000 0.836644510000 0.482475740000 1.000000000000 C3 C 1.165208380000 0.660957860000 0.174423120000 1.000000000000 C4 C 0.653061860000 0.844945110000 0.399317570000 1.000000000000 C5 C 1.146976980000 0.575597800000 0.181868640000 1.000000000000 C6 C 0.466390680000 0.750390370000 0.482093640000 1.000000000000 C7 C 0.652821350000 0.491555930000 0.402623210000 1.000000000000 C8 C 0.741435840000 0.444952700000 0.363196200000 1.000000000000 C9 C 1.077827520000 0.714840860000 0.214036400000 1.000000000000 C10 C 0.755331700000 0.711708380000 0.355692420000 1.000000000000 C11 C 1.019439180000 0.457974150000 0.238277080000 1.000000000000 C12 C 0.659568890000 0.755240590000 0.397427000000 1.000000000000 C13 C 1.043132090000 0.545628060000 0.228117330000 1.000000000000 C14 C 0.758048540000 0.623735060000 0.355136220000 1.000000000000 C15 C 0.564606220000 0.707075470000 0.439579150000 1.000000000000 C16 C 0.657343920000 0.581908150000 0.399964530000 1.000000000000 C17 C 0.842672980000 0.483855060000 0.317733780000 1.000000000000 C18 C 0.853335500000 0.572567470000 0.313030340000 1.000000000000 C19 C 0.959386960000 0.604729980000 0.265996640000 1.000000000000 N1 N 0.979812180000 0.688839570000 0.257633340000 1.000000000000 N2 N 0.924834770000 0.428105410000 0.280715410000 1.000000000000 N3 N 0.565427550000 0.622387130000 0.440122310000 1.000000000000 H1 H 0.552790680000 0.952790760000 0.441901080000 1.000000000000 H2 H 0.388176210000 0.869257330000 0.514854810000 1.000000000000 H3 H 1.243632080000 0.686922580000 0.139570000000 1.000000000000 H4 H 0.725208630000 0.881081150000 0.367308280000 1.000000000000 H5 H 1.210907390000 0.530709290000 0.152942500000 1.000000000000 H6 H 0.395772050000 0.712549910000 0.513437870000 1.000000000000 H7 H 0.575701500000 0.463373280000 0.437174310000 1.000000000000 H8 H 0.740319050000 0.376707000000 0.363969980000 1.000000000000 H9 H 1.089541870000 0.782776900000 0.209489320000 1.000000000000 H10 H 0.828023600000 0.746371100000 0.323423630000 1.000000000000 H11 H 1.083333840000 0.412683370000 0.209310700000 1.000000000000 #END data_mol2_opt_33-QR-33-2152-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.9222 _cell_length_b 16.6033 _cell_length_c 4.0907 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.115274830000 0.531900020000 0.789146790000 1.000000000000 C2 C 0.184279730000 0.518938940000 0.861770220000 1.000000000000 C3 C -0.120267770000 0.202277610000 -0.319501700000 1.000000000000 C4 C 0.080080510000 0.476745720000 0.608948540000 1.000000000000 C5 C -0.077292580000 0.140407890000 -0.396047730000 1.000000000000 C6 C 0.216651750000 0.451329480000 0.753136020000 1.000000000000 C7 C 0.219577570000 0.202900370000 0.183386850000 1.000000000000 C8 C 0.190548580000 0.143776010000 0.005486870000 1.000000000000 C9 C -0.094535620000 0.266957330000 -0.135200900000 1.000000000000 C10 C 0.078248350000 0.347262840000 0.306908400000 1.000000000000 C11 C 0.036744870000 0.081765610000 -0.360910080000 1.000000000000 C12 C 0.112041610000 0.405592380000 0.491712630000 1.000000000000 C13 C -0.010125730000 0.143926930000 -0.288902910000 1.000000000000 C14 C 0.111451620000 0.278332820000 0.197263390000 1.000000000000 C15 C 0.181554900000 0.392625600000 0.564951210000 1.000000000000 C16 C 0.181581090000 0.271812960000 0.285901440000 1.000000000000 C17 C 0.121165390000 0.147769190000 -0.087053560000 1.000000000000 C18 C 0.080734300000 0.214019640000 0.004460690000 1.000000000000 C19 C 0.011588050000 0.211693030000 -0.103263560000 1.000000000000 N1 N -0.032050980000 0.272040640000 -0.031286610000 1.000000000000 N2 N 0.099028630000 0.083064200000 -0.266628310000 1.000000000000 N3 N 0.214557000000 0.326813710000 0.461636680000 1.000000000000 H1 H 0.090748940000 0.585921800000 0.877955560000 1.000000000000 H2 H 0.211230300000 0.563379120000 1.004960150000 1.000000000000 H3 H -0.172275880000 0.202232350000 -0.396489830000 1.000000000000 H4 H 0.027452020000 0.486246220000 0.552746440000 1.000000000000 H5 H -0.093961320000 0.088851500000 -0.537480760000 1.000000000000 H6 H 0.269136820000 0.440113150000 0.805179100000 1.000000000000 H7 H 0.271839510000 0.200964410000 0.255688850000 1.000000000000 H8 H 0.217960200000 0.091069530000 -0.074935640000 1.000000000000 H9 H -0.127207680000 0.316958760000 -0.070541320000 1.000000000000 H10 H 0.025901210000 0.355471890000 0.248205110000 1.000000000000 H11 H 0.020236500000 0.029889380000 -0.502728460000 1.000000000000 #END data_mol2_opt_4-QR-4-2950-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.4812 _cell_length_b 4.0421 _cell_length_c 10.3415 _cell_angle_alpha 90.0 _cell_angle_beta 52.0852 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.502948890000 0.366743480000 0.737627190000 1.000000000000 C2 C 0.533874940000 0.211619570000 0.813648270000 1.000000000000 C3 C 0.767028920000 0.402468610000 -0.296366770000 1.000000000000 C4 C 0.548414890000 0.364942430000 0.570620290000 1.000000000000 C5 C 0.839105610000 0.233374280000 -0.359856890000 1.000000000000 C6 C 0.609404980000 0.058300460000 0.721540030000 1.000000000000 C7 C 0.856179760000 -0.274197480000 0.210625580000 1.000000000000 C8 C 0.906779420000 -0.295141580000 0.045257330000 1.000000000000 C9 C 0.710339340000 0.438370030000 -0.124844360000 1.000000000000 C10 C 0.676172010000 0.198423880000 0.299294690000 1.000000000000 C11 C 0.926869620000 -0.072707810000 -0.311094890000 1.000000000000 C12 C 0.627310860000 0.207649400000 0.470607210000 1.000000000000 C13 C 0.853379250000 0.104167790000 -0.252639040000 1.000000000000 C14 C 0.753083200000 0.041151700000 0.205923930000 1.000000000000 C15 C 0.658398690000 0.051588270000 0.547337120000 1.000000000000 C16 C 0.778022900000 -0.107380770000 0.296822570000 1.000000000000 C17 C 0.884389030000 -0.151993080000 -0.049525730000 1.000000000000 C18 C 0.808450620000 0.017039880000 0.027157280000 1.000000000000 C19 C 0.792547660000 0.152044910000 -0.080654650000 1.000000000000 N1 N 0.721815850000 0.320510840000 -0.021330630000 1.000000000000 N2 N 0.942146740000 -0.194737440000 -0.215903690000 1.000000000000 N3 N 0.732272780000 -0.100785540000 0.459964300000 1.000000000000 H1 H 0.442947080000 0.486557450000 0.813227160000 1.000000000000 H2 H 0.496856390000 0.215825770000 0.946140570000 1.000000000000 H3 H 0.753362110000 0.506186990000 -0.373892860000 1.000000000000 H4 H 0.525195700000 0.482694670000 0.511865010000 1.000000000000 H5 H 0.885343120000 0.197231870000 -0.490917910000 1.000000000000 H6 H 0.634282180000 -0.061434050000 0.776528260000 1.000000000000 H7 H 0.871962030000 -0.380695460000 0.284278170000 1.000000000000 H8 H 0.966045690000 -0.419727130000 -0.023000170000 1.000000000000 H9 H 0.652676190000 0.571088100000 -0.070540030000 1.000000000000 H10 H 0.654293810000 0.313870370000 0.238299470000 1.000000000000 H11 H 0.973445220000 -0.109670960000 -0.442546200000 1.000000000000 #END data_mol2_opt_14-QR-14-1221-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.0238 _cell_length_b 15.8585 _cell_length_c 20.6588 _cell_angle_alpha 90.0 _cell_angle_beta 158.0871 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.321654510000 0.884520220000 0.439548330000 1.000000000000 C2 C 0.500651380000 0.836656110000 0.482089000000 1.000000000000 C3 C -0.820175300000 0.660590450000 0.172119590000 1.000000000000 C4 C 0.141774240000 0.844868060000 0.397189630000 1.000000000000 C5 C -0.783145910000 0.575218820000 0.182051870000 1.000000000000 C6 C 0.496289140000 0.750374680000 0.481417830000 1.000000000000 C7 C 0.149940380000 0.491376970000 0.401139340000 1.000000000000 C8 C -0.015816100000 0.444721380000 0.362785710000 1.000000000000 C9 C -0.657351430000 0.714524680000 0.209319480000 1.000000000000 C10 C -0.048439950000 0.711544120000 0.353023880000 1.000000000000 C11 C -0.539425800000 0.457623870000 0.240588960000 1.000000000000 C12 C 0.131360490000 0.755134030000 0.395163830000 1.000000000000 C13 C -0.586650840000 0.545288400000 0.228393710000 1.000000000000 C14 C -0.051559760000 0.623544640000 0.352875710000 1.000000000000 C15 C 0.311685830000 0.706999970000 0.437984980000 1.000000000000 C16 C 0.139348810000 0.581752640000 0.398045820000 1.000000000000 C17 C -0.207427170000 0.483589160000 0.317692350000 1.000000000000 C18 C -0.229931360000 0.572319530000 0.311460230000 1.000000000000 C19 C -0.430754350000 0.604441630000 0.263976690000 1.000000000000 N1 N -0.471917410000 0.688561270000 0.253057950000 1.000000000000 N2 N -0.360517360000 0.427789270000 0.282648710000 1.000000000000 N3 N 0.311906680000 0.622286340000 0.438449350000 1.000000000000 H1 H 0.328989870000 0.952793950000 0.441001520000 1.000000000000 H2 H 0.641643360000 0.869314710000 0.515307580000 1.000000000000 H3 H -0.968699460000 0.686526070000 0.137017170000 1.000000000000 H4 H 0.004777900000 0.880980330000 0.364654360000 1.000000000000 H5 H -0.902157050000 0.530291220000 0.154890420000 1.000000000000 H6 H 0.630442960000 0.712556790000 0.513297080000 1.000000000000 H7 H 0.295911070000 0.463221290000 0.435519360000 1.000000000000 H8 H -0.012030880000 0.376457610000 0.364246590000 1.000000000000 H9 H -0.681628970000 0.782470750000 0.202560220000 1.000000000000 H10 H -0.186414540000 0.746182510000 0.320283890000 1.000000000000 H11 H -0.658327300000 0.412294100000 0.213487190000 1.000000000000 #END data_mol2_opt_14-QR-14-26-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9782 _cell_length_b 24.4622 _cell_length_c 15.5208 _cell_angle_alpha 90.0 _cell_angle_beta 117.54660000000001 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.449036600000 0.582780770000 0.371434140000 1.000000000000 C2 C 0.374693000000 0.611163530000 0.284409250000 1.000000000000 C3 C 1.170610430000 0.250686880000 0.473565220000 1.000000000000 C4 C 0.563523140000 0.529324450000 0.383518970000 1.000000000000 C5 C 1.193186860000 0.234782750000 0.391532400000 1.000000000000 C6 C 0.416024890000 0.585635310000 0.211397360000 1.000000000000 C7 C 0.721444410000 0.430617010000 0.078252650000 1.000000000000 C8 C 0.834516670000 0.378218490000 0.081329820000 1.000000000000 C9 C 1.053795400000 0.304644450000 0.477066450000 1.000000000000 C10 C 0.727042110000 0.446737840000 0.318018070000 1.000000000000 C11 C 1.117515790000 0.258374180000 0.228392170000 1.000000000000 C12 C 0.609954130000 0.501370450000 0.309154540000 1.000000000000 C13 C 1.100116480000 0.272472350000 0.315167010000 1.000000000000 C14 C 0.769530710000 0.420920300000 0.243432150000 1.000000000000 C15 C 0.534855690000 0.530002650000 0.221522380000 1.000000000000 C16 C 0.685288400000 0.453889090000 0.158407770000 1.000000000000 C17 C 0.921544920000 0.344158020000 0.164251350000 1.000000000000 C18 C 0.890975000000 0.364306070000 0.245721900000 1.000000000000 C19 C 0.984862450000 0.326269460000 0.324971980000 1.000000000000 N1 N 0.965002750000 0.340854410000 0.406975350000 1.000000000000 N2 N 1.033258030000 0.292017580000 0.156497980000 1.000000000000 N3 N 0.573295130000 0.505970270000 0.148739890000 1.000000000000 H1 H 0.414265170000 0.603890290000 0.428215370000 1.000000000000 H2 H 0.284357020000 0.653501510000 0.276317410000 1.000000000000 H3 H 1.239178050000 0.223164470000 0.534073110000 1.000000000000 H4 H 0.620758270000 0.507444720000 0.449697690000 1.000000000000 H5 H 1.281084160000 0.193777960000 0.384248280000 1.000000000000 H6 H 0.361128130000 0.606360170000 0.144491320000 1.000000000000 H7 H 0.654647280000 0.456963430000 0.016365220000 1.000000000000 H8 H 0.864658280000 0.359601170000 0.021987440000 1.000000000000 H9 H 1.032651940000 0.318554900000 0.540941040000 1.000000000000 H10 H 0.785564660000 0.424201510000 0.383201740000 1.000000000000 H11 H 1.205687340000 0.217267470000 0.220766310000 1.000000000000 #END data_mol2_opt_4-QR-4-1118-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.3507 _cell_length_b 4.0272 _cell_length_c 16.3547 _cell_angle_alpha 90.0 _cell_angle_beta 82.1044 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.259393360000 0.317478920000 0.496918060000 1.000000000000 C2 C 0.152396880000 0.163222980000 0.465887410000 1.000000000000 C3 C 1.028332270000 0.355729940000 0.233227390000 1.000000000000 C4 C 0.380903380000 0.314743350000 0.451687970000 1.000000000000 C5 C 1.019260770000 0.191015710000 0.160703810000 1.000000000000 C6 C 0.168908810000 0.009686870000 0.390507190000 1.000000000000 C7 C 0.432584200000 -0.322251780000 0.144144320000 1.000000000000 C8 C 0.546991570000 -0.340670770000 0.093348160000 1.000000000000 C9 C 0.914085680000 0.386806900000 0.290394960000 1.000000000000 C10 C 0.524243980000 0.148339640000 0.324168880000 1.000000000000 C11 C 0.882425530000 -0.111887490000 0.072618370000 1.000000000000 C12 C 0.401920120000 0.157526480000 0.372911650000 1.000000000000 C13 C 0.897866690000 0.061405180000 0.146455190000 1.000000000000 C14 C 0.540522630000 -0.007958680000 0.247258930000 1.000000000000 C15 C 0.294070540000 0.002153170000 0.341741940000 1.000000000000 C16 C 0.424721860000 -0.156416220000 0.222302270000 1.000000000000 C17 C 0.664007550000 -0.196372760000 0.115605070000 1.000000000000 C18 C 0.663607460000 -0.030143200000 0.191781350000 1.000000000000 C19 C 0.787282400000 0.104664840000 0.207733670000 1.000000000000 N1 N 0.799181560000 0.268651030000 0.278928180000 1.000000000000 N2 N 0.772118010000 -0.235068030000 0.057466640000 1.000000000000 N3 N 0.307474280000 -0.150098780000 0.267971020000 1.000000000000 H1 H 0.243845630000 0.437504380000 0.556794950000 1.000000000000 H2 H 0.056936340000 0.168293750000 0.502702170000 1.000000000000 H3 H 1.119484870000 0.459438350000 0.246910520000 1.000000000000 H4 H 0.462904340000 0.431944140000 0.474973660000 1.000000000000 H5 H 1.103648640000 0.158417460000 0.114122370000 1.000000000000 H6 H 0.089011040000 -0.109466170000 0.365563040000 1.000000000000 H7 H 0.343253230000 -0.429441990000 0.128438480000 1.000000000000 H8 H 0.555786920000 -0.463889070000 0.034003360000 1.000000000000 H9 H 0.917872360000 0.515623960000 0.348464450000 1.000000000000 H10 H 0.607132370000 0.263335940000 0.346103200000 1.000000000000 H11 H 0.966848930000 -0.145135070000 0.025677720000 1.000000000000 #END data_mol2_opt_14-QR-14-1151-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.0335 _cell_length_b 14.7469 _cell_length_c 31.9203 _cell_angle_alpha 90.0 _cell_angle_beta 44.9723 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.508802970000 0.611833780000 0.569133840000 1.000000000000 C2 C 0.371542510000 0.694369080000 0.600966080000 1.000000000000 C3 C 1.297429520000 0.577229190000 0.241774250000 1.000000000000 C4 C 0.630765860000 0.610542390000 0.516760390000 1.000000000000 C5 C 1.260026350000 0.664240230000 0.230143590000 1.000000000000 C6 C 0.358819300000 0.773734400000 0.579898490000 1.000000000000 C7 C 0.563168260000 0.941031170000 0.436228050000 1.000000000000 C8 C 0.677487130000 0.949026610000 0.385070480000 1.000000000000 C9 C 1.183995260000 0.561992450000 0.294287530000 1.000000000000 C10 C 0.744396400000 0.694137650000 0.439960170000 1.000000000000 C11 C 1.065852950000 0.825261420000 0.260980960000 1.000000000000 C12 C 0.622122690000 0.691813690000 0.493386240000 1.000000000000 C13 C 1.111937450000 0.733895600000 0.270561420000 1.000000000000 C14 C 0.731786960000 0.775285680000 0.418600720000 1.000000000000 C15 C 0.483651470000 0.774894700000 0.525504590000 1.000000000000 C16 C 0.586123970000 0.854757340000 0.454839730000 1.000000000000 C17 C 0.824490260000 0.872044080000 0.347785600000 1.000000000000 C18 C 0.853743000000 0.784890550000 0.363440150000 1.000000000000 C19 C 1.004693100000 0.712316110000 0.322586450000 1.000000000000 N1 N 1.044750280000 0.625597730000 0.332946940000 1.000000000000 N2 N 0.929679230000 0.891138420000 0.297307090000 1.000000000000 N3 N 0.468272300000 0.853753040000 0.505850250000 1.000000000000 H1 H 0.516104230000 0.549855790000 0.586733040000 1.000000000000 H2 H 0.276379830000 0.693903430000 0.642362600000 1.000000000000 H3 H 1.409614680000 0.521518410000 0.212044290000 1.000000000000 H4 H 0.735850100000 0.547850500000 0.492258180000 1.000000000000 H5 H 1.341959530000 0.680498790000 0.190478110000 1.000000000000 H6 H 0.255516620000 0.837406790000 0.603315110000 1.000000000000 H7 H 0.451647850000 0.998311780000 0.464940330000 1.000000000000 H8 H 0.663894880000 1.013253830000 0.369896850000 1.000000000000 H9 H 1.209543490000 0.493873790000 0.304861450000 1.000000000000 H10 H 0.850034100000 0.632602310000 0.414863600000 1.000000000000 H11 H 1.147824530000 0.841905980000 0.221220800000 1.000000000000 #END data_mol2_opt_19-QR-19-73-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.9348 _cell_length_b 3.7795 _cell_length_c 19.9705 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.453153290000 0.035208100000 0.877658990000 1.000000000000 C2 C 0.461175490000 0.163700010000 0.944238070000 1.000000000000 C3 C 0.808051660000 0.028746960000 0.594286870000 1.000000000000 C4 C 0.512267910000 0.041900280000 0.834325800000 1.000000000000 C5 C 0.867946130000 0.169132230000 0.627909240000 1.000000000000 C6 C 0.527908700000 0.296009780000 0.966121490000 1.000000000000 C7 C 0.781822390000 0.589832750000 0.931505320000 1.000000000000 C8 C 0.844407900000 0.609261420000 0.893952810000 1.000000000000 C9 C 0.740114870000 -0.001221750000 0.629232980000 1.000000000000 C10 C 0.644869070000 0.189606130000 0.812938940000 1.000000000000 C11 C 0.919221030000 0.423787170000 0.732442440000 1.000000000000 C12 C 0.582647040000 0.177484010000 0.855287960000 1.000000000000 C13 C 0.859293200000 0.276155830000 0.695059410000 1.000000000000 C14 C 0.712847370000 0.324115340000 0.835538150000 1.000000000000 C15 C 0.590643250000 0.306929300000 0.922356910000 1.000000000000 C16 C 0.714223800000 0.447435420000 0.904146700000 1.000000000000 C17 C 0.845515680000 0.489385140000 0.825795930000 1.000000000000 C18 C 0.780890380000 0.347156760000 0.795480320000 1.000000000000 C19 C 0.788494560000 0.235835500000 0.726500580000 1.000000000000 N1 N 0.730210960000 0.096186510000 0.691981750000 1.000000000000 N2 N 0.913235210000 0.525781430000 0.794354660000 1.000000000000 N3 N 0.655477630000 0.437983490000 0.945163150000 1.000000000000 H1 H 0.399729180000 -0.068321200000 0.861506330000 1.000000000000 H2 H 0.413646430000 0.155918500000 0.977765810000 1.000000000000 H3 H 0.812022120000 -0.057050760000 0.542672240000 1.000000000000 H4 H 0.506539050000 -0.055715630000 0.783497690000 1.000000000000 H5 H 0.921819800000 0.199543440000 0.603843430000 1.000000000000 H6 H 0.535402660000 0.395369290000 1.016550160000 1.000000000000 H7 H 0.779885130000 0.678775980000 0.983018840000 1.000000000000 H8 H 0.896211450000 0.715080490000 0.913287930000 1.000000000000 H9 H 0.691567500000 -0.111062150000 0.604076260000 1.000000000000 H10 H 0.640436520000 0.093898350000 0.762202470000 1.000000000000 H11 H 0.973403570000 0.454733330000 0.708500460000 1.000000000000 #END data_mol2_opt_15-QR-15-11642-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.1357 _cell_length_b 7.2393 _cell_length_c 20.938 _cell_angle_alpha 90.0 _cell_angle_beta 68.9738 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,+y,1/2-z 4 +x,-y,1/2+z 5 1/2-x,1/2-y,-z 6 1/2+x,1/2+y,+z 7 1/2-x,1/2+y,1/2-z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.255282830000 0.638587320000 0.798946110000 1.000000000000 C2 C 0.313604030000 0.574211030000 0.820406010000 1.000000000000 C3 C 0.328981400000 0.983379760000 0.390983310000 1.000000000000 C4 C 0.270669830000 0.692578290000 0.732639730000 1.000000000000 C5 C 0.404404920000 0.960194560000 0.356325660000 1.000000000000 C6 C 0.385930690000 0.565134880000 0.775317250000 1.000000000000 C7 C 0.569410220000 0.646426170000 0.554162400000 1.000000000000 C8 C 0.591896250000 0.694415390000 0.487410580000 1.000000000000 C9 C 0.300214430000 0.937594030000 0.461027850000 1.000000000000 C10 C 0.363930290000 0.738341900000 0.615757180000 1.000000000000 C11 C 0.527885840000 0.865829620000 0.358521120000 1.000000000000 C12 C 0.345279140000 0.685009280000 0.684192660000 1.000000000000 C13 C 0.449450030000 0.892496920000 0.391612230000 1.000000000000 C14 C 0.437752180000 0.728465170000 0.569938300000 1.000000000000 C15 C 0.403973560000 0.620194690000 0.705882490000 1.000000000000 C16 C 0.492204880000 0.661067480000 0.597670860000 1.000000000000 C17 C 0.539757800000 0.761494560000 0.457828170000 1.000000000000 C18 C 0.462860600000 0.780105350000 0.497701620000 1.000000000000 C19 C 0.415571410000 0.849576140000 0.462508050000 1.000000000000 N1 N 0.340793990000 0.873972650000 0.495479570000 1.000000000000 N2 N 0.571128900000 0.803997690000 0.389446180000 1.000000000000 N3 N 0.475417340000 0.609761900000 0.662721570000 1.000000000000 H1 H 0.198439740000 0.644496000000 0.835616580000 1.000000000000 H2 H 0.300203590000 0.532064540000 0.873163540000 1.000000000000 H3 H 0.292161250000 1.035003650000 0.366046310000 1.000000000000 H4 H 0.226465060000 0.741767910000 0.715933250000 1.000000000000 H5 H 0.430072690000 0.992985290000 0.302318340000 1.000000000000 H6 H 0.431285470000 0.516659730000 0.790419170000 1.000000000000 H7 H 0.607891510000 0.595473700000 0.577413320000 1.000000000000 H8 H 0.649746440000 0.684633920000 0.453373040000 1.000000000000 H9 H 0.240736120000 0.954417020000 0.490006300000 1.000000000000 H10 H 0.320863140000 0.787654980000 0.598032980000 1.000000000000 H11 H 0.553892470000 0.898508790000 0.304311940000 1.000000000000 #END data_mol2_opt_15-QR-15-10829-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.1429 _cell_length_b 7.261 _cell_length_c 32.9843 _cell_angle_alpha 90.0 _cell_angle_beta 143.7753 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,+y,1/2-z 4 +x,-y,1/2+z 5 1/2-x,1/2-y,-z 6 1/2+x,1/2+y,+z 7 1/2-x,1/2+y,1/2-z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.293106700000 0.384756920000 0.298749570000 1.000000000000 C2 C 0.256430600000 0.320012090000 0.320300520000 1.000000000000 C3 C -0.189538350000 0.736405050000 -0.109648360000 1.000000000000 C4 C 0.211237600000 0.439015180000 0.232294640000 1.000000000000 C5 C -0.299504190000 0.715639390000 -0.144089370000 1.000000000000 C6 C 0.139018830000 0.310760890000 0.275144890000 1.000000000000 C7 C -0.265892470000 0.393863910000 0.053729700000 1.000000000000 C8 C -0.355236760000 0.444149140000 -0.012968650000 1.000000000000 C9 C -0.090660880000 0.686945920000 -0.039787500000 1.000000000000 C10 C 0.000938250000 0.485663580000 0.115263360000 1.000000000000 C11 C -0.420498760000 0.621946920000 -0.141685970000 1.000000000000 C12 C 0.088184450000 0.431475740000 0.183793290000 1.000000000000 C13 C -0.309084090000 0.646729670000 -0.108767830000 1.000000000000 C14 C -0.118678410000 0.476328040000 0.069446190000 1.000000000000 C15 C 0.051363410000 0.366176570000 0.205564060000 1.000000000000 C16 C -0.145215860000 0.408027270000 0.097232130000 1.000000000000 C17 C -0.332844080000 0.512876450000 -0.042535410000 1.000000000000 C18 C -0.216150540000 0.529958260000 -0.002779390000 1.000000000000 C19 C -0.204247460000 0.600298430000 -0.038043180000 1.000000000000 N1 N -0.096619080000 0.622233780000 -0.005296470000 1.000000000000 N2 N -0.432666320000 0.558533740000 -0.110776090000 1.000000000000 N3 N -0.063228160000 0.355753770000 0.162358710000 1.000000000000 H1 H 0.386621570000 0.390809620000 0.335476740000 1.000000000000 H2 H 0.322728210000 0.277737510000 0.373183110000 1.000000000000 H3 H -0.177795710000 0.788755990000 -0.134628100000 1.000000000000 H4 H 0.238596030000 0.488555050000 0.215524720000 1.000000000000 H5 H -0.379226500000 0.751121830000 -0.197964760000 1.000000000000 H6 H 0.108903910000 0.261966130000 0.290309870000 1.000000000000 H7 H -0.280995660000 0.341768430000 0.076980240000 1.000000000000 H8 H -0.447090260000 0.435129340000 -0.046966920000 1.000000000000 H9 H -0.002297770000 0.701566170000 -0.011003550000 1.000000000000 H10 H 0.026142280000 0.535392020000 0.097480310000 1.000000000000 H11 H -0.500758880000 0.657421120000 -0.195753470000 1.000000000000 #END data_mol2_opt_14-QR-14-647-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.1812 _cell_length_b 15.1685 _cell_length_c 8.7657 _cell_angle_alpha 90.0 _cell_angle_beta 67.0194 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.192315110000 0.874743800000 0.298699810000 1.000000000000 C2 C 0.244346060000 0.792813800000 0.222654860000 1.000000000000 C3 C -0.454399480000 0.913727090000 1.223036820000 1.000000000000 C4 C 0.087918990000 0.876755050000 0.447341500000 1.000000000000 C5 C -0.488716730000 0.828099250000 1.271261610000 1.000000000000 C6 C 0.191158920000 0.714753600000 0.296420860000 1.000000000000 C7 C -0.118464670000 0.551674960000 0.734023080000 1.000000000000 C8 C -0.220883630000 0.544588300000 0.880790690000 1.000000000000 C9 C -0.348833240000 0.927884550000 1.071177740000 1.000000000000 C10 C -0.076818240000 0.795336020000 0.680246880000 1.000000000000 C11 C -0.449129010000 0.668750960000 1.211746670000 1.000000000000 C12 C 0.029941310000 0.796854030000 0.527993060000 1.000000000000 C13 C -0.418085800000 0.758728730000 1.168577150000 1.000000000000 C14 C -0.130541330000 0.715550550000 0.755139510000 1.000000000000 C15 C 0.082420750000 0.714376440000 0.451232620000 1.000000000000 C16 C -0.069497130000 0.636561030000 0.666043510000 1.000000000000 C17 C -0.284056980000 0.621166880000 0.973279490000 1.000000000000 C18 C -0.241310590000 0.706917560000 0.913573450000 1.000000000000 C19 C -0.312548990000 0.779161030000 1.016993570000 1.000000000000 N1 N -0.280828250000 0.864515820000 0.972431270000 1.000000000000 N2 N -0.386304600000 0.603151170000 1.120039910000 1.000000000000 N3 N 0.032204830000 0.636805000000 0.520888990000 1.000000000000 H1 H 0.236145880000 0.935687020000 0.237833630000 1.000000000000 H2 H 0.327102130000 0.792694880000 0.104905350000 1.000000000000 H3 H -0.505800370000 0.969163770000 1.297788930000 1.000000000000 H4 H 0.047780430000 0.938994640000 0.506020670000 1.000000000000 H5 H -0.569148050000 0.812713470000 1.386799330000 1.000000000000 H6 H 0.229004200000 0.651562450000 0.240998340000 1.000000000000 H7 H -0.069486740000 0.494685050000 0.662446780000 1.000000000000 H8 H -0.259805440000 0.481429720000 0.935136770000 1.000000000000 H9 H -0.319158640000 0.994886900000 1.029255670000 1.000000000000 H10 H -0.118278400000 0.856444930000 0.740816440000 1.000000000000 H11 H -0.529760580000 0.652989880000 1.327618850000 1.000000000000 #END data_mol2_opt_14-QR-14-6164-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9225 _cell_length_b 15.2144 _cell_length_c 22.6536 _cell_angle_alpha 90.0 _cell_angle_beta 86.9456 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.319804110000 0.377243380000 0.592940410000 1.000000000000 C2 C 0.214132390000 0.295879570000 0.618914630000 1.000000000000 C3 C 1.475648990000 0.412960570000 0.264731700000 1.000000000000 C4 C 0.506055990000 0.378733950000 0.540106830000 1.000000000000 C5 C 1.522089980000 0.327518780000 0.246462280000 1.000000000000 C6 C 0.296505710000 0.217852850000 0.591663800000 1.000000000000 C7 C 0.821435670000 0.053888250000 0.433915080000 1.000000000000 C8 C 1.001853390000 0.046349210000 0.381627110000 1.000000000000 C9 C 1.291334320000 0.427542830000 0.318924010000 1.000000000000 C10 C 0.786237070000 0.296822150000 0.456218330000 1.000000000000 C11 C 1.425772200000 0.168983370000 0.265546870000 1.000000000000 C12 C 0.596585780000 0.298852170000 0.510383130000 1.000000000000 C13 C 1.385635920000 0.258748520000 0.282074750000 1.000000000000 C14 C 0.868987540000 0.217082510000 0.428543590000 1.000000000000 C15 C 0.490076150000 0.216943720000 0.536604770000 1.000000000000 C16 C 0.747949120000 0.138686240000 0.459197920000 1.000000000000 C17 C 1.125986280000 0.122341930000 0.349733990000 1.000000000000 C18 C 1.064167910000 0.207958180000 0.372087010000 1.000000000000 C19 C 1.202308560000 0.279583390000 0.336250780000 1.000000000000 N1 N 1.160468680000 0.364739840000 0.353214240000 1.000000000000 N2 N 1.303988810000 0.103926520000 0.297305050000 1.000000000000 N3 N 0.567154640000 0.139420750000 0.510821580000 1.000000000000 H1 H 0.251380110000 0.438171950000 0.615380530000 1.000000000000 H2 H 0.066688890000 0.296168740000 0.660786970000 1.000000000000 H3 H 1.575809510000 0.467939670000 0.238871160000 1.000000000000 H4 H 0.587392960000 0.440541210000 0.520051260000 1.000000000000 H5 H 1.661829590000 0.311825680000 0.205171480000 1.000000000000 H6 H 0.219090450000 0.155086680000 0.610548790000 1.000000000000 H7 H 0.725520100000 -0.002654980000 0.458626430000 1.000000000000 H8 H 1.060792900000 -0.016751390000 0.361475790000 1.000000000000 H9 H 1.250096690000 0.494409930000 0.334708800000 1.000000000000 H10 H 0.869720980000 0.357497300000 0.435475700000 1.000000000000 H11 H 1.565765070000 0.152916610000 0.224132120000 1.000000000000 #END data_mol2_opt_33-QR-33-314-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.1001 _cell_length_b 14.2758 _cell_length_c 4.939 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.078940900000 0.126405850000 0.186699330000 1.000000000000 C2 C 0.109366870000 0.216736760000 0.217930090000 1.000000000000 C3 C -0.242265360000 0.007872600000 -0.959288560000 1.000000000000 C4 C 0.027317690000 0.111741340000 -0.000791720000 1.000000000000 C5 C -0.254161610000 0.091332890000 -1.089730760000 1.000000000000 C6 C 0.087654170000 0.290404890000 0.061687980000 1.000000000000 C7 C -0.055603310000 0.420189730000 -0.625785430000 1.000000000000 C8 C -0.105670970000 0.414904660000 -0.818663590000 1.000000000000 C9 C -0.191090420000 0.006413710000 -0.753944240000 1.000000000000 C10 C -0.049216180000 0.175316640000 -0.362364310000 1.000000000000 C11 C -0.225350290000 0.259468360000 -1.141731410000 1.000000000000 C12 C 0.003353290000 0.186701190000 -0.167313180000 1.000000000000 C13 C -0.215308860000 0.171102300000 -1.014366110000 1.000000000000 C14 C -0.071074980000 0.250622690000 -0.521592730000 1.000000000000 C15 C 0.034029470000 0.277658590000 -0.135582740000 1.000000000000 C16 C -0.036385900000 0.339073640000 -0.471281980000 1.000000000000 C17 C -0.141251720000 0.328600240000 -0.875398380000 1.000000000000 C18 C -0.125180860000 0.245946180000 -0.730471360000 1.000000000000 C19 C -0.164508980000 0.163189090000 -0.804389660000 1.000000000000 N1 N -0.153879130000 0.079699940000 -0.678813780000 1.000000000000 N2 N -0.190578030000 0.334464510000 -1.077220980000 1.000000000000 N3 N 0.013759160000 0.351166080000 -0.286251870000 1.000000000000 H1 H 0.097030740000 0.069168800000 0.312844690000 1.000000000000 H2 H 0.150205590000 0.226840450000 0.367614640000 1.000000000000 H3 H -0.270831780000 -0.055244120000 -1.010164330000 1.000000000000 H4 H 0.003903690000 0.043039530000 -0.025691340000 1.000000000000 H5 H -0.292887420000 0.097171360000 -1.249629340000 1.000000000000 H6 H 0.109992660000 0.359803510000 0.081676970000 1.000000000000 H7 H -0.028152720000 0.484646450000 -0.580091260000 1.000000000000 H8 H -0.121186900000 0.474920540000 -0.938508400000 1.000000000000 H9 H -0.180397180000 -0.058523670000 -0.646475940000 1.000000000000 H10 H -0.073214970000 0.107609140000 -0.390588610000 1.000000000000 H11 H -0.264150500000 0.265657970000 -1.302380630000 1.000000000000 #END data_mol2_opt_14-QR-14-154-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.7429 _cell_length_b 24.3017 _cell_length_c 16.2794 _cell_angle_alpha 90.0 _cell_angle_beta 114.66669999999999 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.936958860000 0.081910150000 0.807299010000 1.000000000000 C2 C 1.226856600000 0.062270270000 0.890888450000 1.000000000000 C3 C 0.464902860000 0.422557980000 0.688514230000 1.000000000000 C4 C 0.873897990000 0.137212240000 0.792257930000 1.000000000000 C5 C 0.721432210000 0.449516340000 0.764366850000 1.000000000000 C6 C 1.447259230000 0.098177080000 0.957596350000 1.000000000000 C7 C 1.801100530000 0.278938140000 1.071734610000 1.000000000000 C8 C 1.769499360000 0.334344510000 1.065228060000 1.000000000000 C9 C 0.474731240000 0.364607610000 0.688950280000 1.000000000000 C10 C 1.045019840000 0.232851590000 0.847969770000 1.000000000000 C11 C 1.252636610000 0.444229310000 0.919021000000 1.000000000000 C12 C 1.097708700000 0.175871450000 0.860067430000 1.000000000000 C13 C 0.980770060000 0.418651710000 0.838598800000 1.000000000000 C14 C 1.271106610000 0.269304740000 0.916138390000 1.000000000000 C15 C 1.389525520000 0.156032190000 0.944243040000 1.000000000000 C16 C 1.556166900000 0.244518490000 0.998166300000 1.000000000000 C17 C 1.491466200000 0.360594640000 0.985101390000 1.000000000000 C18 C 1.239705820000 0.329260250000 0.910076060000 1.000000000000 C19 C 0.970635080000 0.360121270000 0.833112290000 1.000000000000 N1 N 0.713538640000 0.334563920000 0.757195530000 1.000000000000 N2 N 1.495438180000 0.417094270000 0.988776330000 1.000000000000 N3 N 1.610102420000 0.190336140000 1.010840710000 1.000000000000 H1 H 0.766145710000 0.052652480000 0.755507560000 1.000000000000 H2 H 1.272184780000 0.018297400000 0.901414020000 1.000000000000 H3 H 0.260244010000 0.444512710000 0.629857680000 1.000000000000 H4 H 0.653384210000 0.152466380000 0.728671630000 1.000000000000 H5 H 0.728572320000 0.494107160000 0.768371230000 1.000000000000 H6 H 1.669585860000 0.084238810000 1.021784910000 1.000000000000 H7 H 2.009136060000 0.258369900000 1.131600890000 1.000000000000 H8 H 1.950647970000 0.361328150000 1.119600180000 1.000000000000 H9 H 0.275337040000 0.341974110000 0.629991820000 1.000000000000 H10 H 0.827442200000 0.248927390000 0.785271610000 1.000000000000 H11 H 1.260933840000 0.488976670000 0.923339500000 1.000000000000 #END data_mol2_opt_33-QR-33-591-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.997 _cell_length_b 13.0515 _cell_length_c 5.1701 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.958015290000 0.666156290000 0.130935950000 1.000000000000 C2 C 1.000628980000 0.607205350000 -0.031616650000 1.000000000000 C3 C 1.104159570000 1.065779790000 1.304195230000 1.000000000000 C4 C 0.984505000000 0.728900900000 0.316694140000 1.000000000000 C5 C 1.172552170000 1.057830450000 1.290444350000 1.000000000000 C6 C 1.068664680000 0.612093790000 -0.005348730000 1.000000000000 C7 C 1.263919590000 0.740916950000 0.399304620000 1.000000000000 C8 C 1.296292580000 0.800122750000 0.573546190000 1.000000000000 C9 C 1.065977380000 1.006616670000 1.130630980000 1.000000000000 C10 C 1.084696820000 0.799236840000 0.536624090000 1.000000000000 C11 C 1.271966110000 0.980245900000 1.082789680000 1.000000000000 C12 C 1.055102640000 0.736079310000 0.349798870000 1.000000000000 C13 C 1.201481620000 0.991815950000 1.106031460000 1.000000000000 C14 C 1.154113210000 0.804115250000 0.562287290000 1.000000000000 C15 C 1.097966760000 0.676633320000 0.185991350000 1.000000000000 C16 C 1.192257590000 0.740623190000 0.386431150000 1.000000000000 C17 C 1.260429000000 0.864327060000 0.751010920000 1.000000000000 C18 C 1.189761140000 0.867638800000 0.749936840000 1.000000000000 C19 C 1.158989080000 0.934868970000 0.937932790000 1.000000000000 N1 N 1.091475010000 0.944251200000 0.956028270000 1.000000000000 N2 N 1.300352980000 0.920016410000 0.915429660000 1.000000000000 N3 N 1.164884590000 0.679992120000 0.207429140000 1.000000000000 H1 H 0.904283380000 0.660973510000 0.106361380000 1.000000000000 H2 H 0.978617920000 0.558000440000 -0.177600130000 1.000000000000 H3 H 1.079679120000 1.115453630000 1.442695750000 1.000000000000 H4 H 0.952300810000 0.774072990000 0.441253930000 1.000000000000 H5 H 1.204809180000 1.101300020000 1.418714640000 1.000000000000 H6 H 1.102139380000 0.567969500000 -0.126691120000 1.000000000000 H7 H 1.290090670000 0.692000500000 0.263765610000 1.000000000000 H8 H 1.350302770000 0.801965490000 0.587478110000 1.000000000000 H9 H 1.011687750000 1.011049610000 1.136440910000 1.000000000000 H10 H 1.053629660000 0.844831470000 0.662530680000 1.000000000000 H11 H 1.304542320000 1.023743860000 1.211080110000 1.000000000000 #END data_mol2_opt_14-QR-14-6564-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.2256 _cell_length_b 25.9377 _cell_length_c 12.2071 _cell_angle_alpha 90.0 _cell_angle_beta 82.9501 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.738286040000 0.040355010000 0.609611220000 1.000000000000 C2 C 0.841267570000 -0.006919110000 0.652607430000 1.000000000000 C3 C 1.052549250000 0.332716710000 0.894982040000 1.000000000000 C4 C 0.795189420000 0.086162060000 0.659324430000 1.000000000000 C5 C 1.213720320000 0.322005600000 0.983395090000 1.000000000000 C6 C 0.998533700000 -0.007478180000 0.744171110000 1.000000000000 C7 C 1.443068490000 0.077491960000 1.033067480000 1.000000000000 C8 C 1.515530070000 0.119929840000 1.089273280000 1.000000000000 C9 C 0.965494440000 0.290893410000 0.831408530000 1.000000000000 C10 C 1.022938630000 0.132975520000 0.808561940000 1.000000000000 C11 C 1.450678310000 0.256875780000 1.097260070000 1.000000000000 C12 C 0.958389760000 0.087143670000 0.754773540000 1.000000000000 C13 C 1.284816710000 0.270376920000 1.006777860000 1.000000000000 C14 C 1.183988840000 0.132209470000 0.901780810000 1.000000000000 C15 C 1.061895240000 0.039497060000 0.798015940000 1.000000000000 C16 C 1.276515270000 0.081861770000 0.937915670000 1.000000000000 C17 C 1.428844020000 0.170556290000 1.056150240000 1.000000000000 C18 C 1.263470290000 0.177758900000 0.963416660000 1.000000000000 C19 C 1.187730620000 0.230478150000 0.937953200000 1.000000000000 N1 N 1.028454870000 0.242225590000 0.851050690000 1.000000000000 N2 N 1.519779310000 0.209720420000 1.121358120000 1.000000000000 N3 N 1.216834860000 0.037820970000 0.887693280000 1.000000000000 H1 H 0.614188110000 0.039794370000 0.536989040000 1.000000000000 H2 H 0.793839600000 -0.042776210000 0.611957660000 1.000000000000 H3 H 0.992612110000 0.371765650000 0.873830110000 1.000000000000 H4 H 0.717375060000 0.122347640000 0.626957950000 1.000000000000 H5 H 1.287424070000 0.352471090000 1.035690520000 1.000000000000 H6 H 1.079240070000 -0.042955110000 0.778461490000 1.000000000000 H7 H 1.506531310000 0.038975310000 1.056744090000 1.000000000000 H8 H 1.641261210000 0.117801330000 1.161265210000 1.000000000000 H9 H 0.837470800000 0.298018420000 0.760859950000 1.000000000000 H10 H 0.947782030000 0.169399210000 0.777788170000 1.000000000000 H11 H 1.525204060000 0.287326460000 1.149960680000 1.000000000000 #END data_mol2_opt_19-QR-19-2448-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.0232 _cell_length_b 23.7817 _cell_length_c 3.7788 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.065669570000 0.916184050000 0.134285170000 1.000000000000 C2 C 0.146249990000 0.943552280000 0.036940050000 1.000000000000 C3 C -0.018305510000 0.564313590000 -0.119856230000 1.000000000000 C4 C 0.056062120000 0.859462270000 0.086154080000 1.000000000000 C5 C 0.059542160000 0.544310480000 -0.262904850000 1.000000000000 C6 C 0.215415470000 0.913785100000 -0.106219840000 1.000000000000 C7 C 0.345350330000 0.743441250000 -0.501159850000 1.000000000000 C8 C 0.344563390000 0.687377030000 -0.560251610000 1.000000000000 C9 C -0.024011500000 0.622380360000 -0.049775920000 1.000000000000 C10 C 0.120179110000 0.768903840000 -0.116036760000 1.000000000000 C11 C 0.211799520000 0.563863190000 -0.481392680000 1.000000000000 C12 C 0.126611940000 0.827040350000 -0.061948280000 1.000000000000 C13 C 0.129674070000 0.582056380000 -0.332999320000 1.000000000000 C14 C 0.190974410000 0.738715790000 -0.261447980000 1.000000000000 C15 C 0.207729930000 0.854663630000 -0.159988810000 1.000000000000 C16 C 0.269428990000 0.771095690000 -0.350400960000 1.000000000000 C17 C 0.268264940000 0.653698520000 -0.475336230000 1.000000000000 C18 C 0.190993820000 0.678144960000 -0.327216900000 1.000000000000 C19 C 0.118100030000 0.640154920000 -0.253405490000 1.000000000000 N1 N 0.040312470000 0.658750910000 -0.112077680000 1.000000000000 N2 N 0.277792600000 0.597469160000 -0.549990300000 1.000000000000 N3 N 0.276671730000 0.826487620000 -0.300801540000 1.000000000000 H1 H 0.011842260000 0.940675560000 0.247193970000 1.000000000000 H2 H 0.152490070000 0.988520570000 0.077372250000 1.000000000000 H3 H -0.073994620000 0.536925590000 -0.061560430000 1.000000000000 H4 H -0.005192390000 0.838328150000 0.159861140000 1.000000000000 H5 H 0.068189890000 0.500032290000 -0.323272550000 1.000000000000 H6 H 0.277393570000 0.933657880000 -0.182454140000 1.000000000000 H7 H 0.402283690000 0.769558960000 -0.563318240000 1.000000000000 H8 H 0.400897620000 0.665387400000 -0.673309050000 1.000000000000 H9 H -0.084739780000 0.639612660000 0.063288590000 1.000000000000 H10 H 0.059890580000 0.747028780000 -0.044618330000 1.000000000000 H11 H 0.220791670000 0.519456050000 -0.542334910000 1.000000000000 #END data_mol2_opt_61-QR-61-6673-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.3427 _cell_length_b 14.8189 _cell_length_c 19.7596 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z 5 1/2-x,-y,1/2+z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.709671470000 0.190209170000 0.814963170000 1.000000000000 C2 C 0.755398450000 0.129719020000 0.763392420000 1.000000000000 C3 C 0.089796070000 0.050411600000 1.113117980000 1.000000000000 C4 C 0.609316940000 0.163869940000 0.861406450000 1.000000000000 C5 C 0.052433400000 -0.037124030000 1.098648840000 1.000000000000 C6 C 0.700072150000 0.044370550000 0.759259890000 1.000000000000 C7 C 0.393591860000 -0.187746000000 0.837965900000 1.000000000000 C8 C 0.294817140000 -0.222133090000 0.880802630000 1.000000000000 C9 C 0.191866650000 0.092285970000 1.071078770000 1.000000000000 C10 C 0.446528260000 0.045249790000 0.905139900000 1.000000000000 C11 C 0.082178130000 -0.171579950000 1.025611470000 1.000000000000 C12 C 0.549298380000 0.075524970000 0.858769910000 1.000000000000 C13 C 0.116660520000 -0.081046910000 1.043156330000 1.000000000000 C14 C 0.390650450000 -0.041919390000 0.900795240000 1.000000000000 C15 C 0.595419170000 0.014674490000 0.806785320000 1.000000000000 C16 C 0.445166540000 -0.097225530000 0.846193500000 1.000000000000 C17 C 0.238182150000 -0.169705250000 0.935655320000 1.000000000000 C18 C 0.283733280000 -0.079918490000 0.946676010000 1.000000000000 C19 C 0.219046580000 -0.033493840000 1.003365820000 1.000000000000 N1 N 0.253892450000 0.053099790000 1.018866150000 1.000000000000 N2 N 0.139061920000 -0.214119880000 0.974775160000 1.000000000000 N3 N 0.542992770000 -0.069455950000 0.801564930000 1.000000000000 H1 H 0.755086430000 0.257462890000 0.817181930000 1.000000000000 H2 H 0.835035090000 0.151928830000 0.727112020000 1.000000000000 H3 H 0.043304910000 0.086906750000 1.155204230000 1.000000000000 H4 H 0.573995690000 0.209646950000 0.900866530000 1.000000000000 H5 H -0.025585580000 -0.073198120000 1.129042660000 1.000000000000 H6 H 0.733138240000 -0.002894960000 0.720476430000 1.000000000000 H7 H 0.437636730000 -0.226245990000 0.796303410000 1.000000000000 H8 H 0.254080230000 -0.290214470000 0.875859300000 1.000000000000 H9 H 0.223794460000 0.161587370000 1.081097520000 1.000000000000 H10 H 0.409880330000 0.089632010000 0.944796250000 1.000000000000 H11 H 0.003954590000 -0.208064860000 1.055984150000 1.000000000000 #END data_mol2_opt_14-QR-14-6632-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.773 _cell_length_b 17.8048 _cell_length_c 26.1791 _cell_angle_alpha 90.0 _cell_angle_beta 50.834 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.104507460000 0.542335060000 0.127380700000 1.000000000000 C2 C -0.312722680000 0.532583730000 0.192493400000 1.000000000000 C3 C 1.382791740000 0.191556000000 -0.157866980000 1.000000000000 C4 C 0.293994930000 0.483709440000 0.083757740000 1.000000000000 C5 C 1.100225740000 0.130542520000 -0.126364120000 1.000000000000 C6 C -0.531602100000 0.464638510000 0.212664750000 1.000000000000 C7 C -0.644259730000 0.209250210000 0.173645100000 1.000000000000 C8 C -0.495039890000 0.147220710000 0.135383290000 1.000000000000 C9 C 1.256670140000 0.258889260000 -0.121895770000 1.000000000000 C10 C 0.255410830000 0.350410730000 0.060145690000 1.000000000000 C11 C 0.395507180000 0.076316790000 -0.025024220000 1.000000000000 C12 C 0.076048120000 0.412128560000 0.102932520000 1.000000000000 C13 C 0.700979020000 0.137518180000 -0.060272570000 1.000000000000 C14 C 0.030391970000 0.281275820000 0.080911260000 1.000000000000 C15 C -0.344115890000 0.402377880000 0.168539090000 1.000000000000 C16 C -0.390639800000 0.278123910000 0.148202250000 1.000000000000 C17 C -0.080120250000 0.147941300000 0.068400540000 1.000000000000 C18 C 0.188043810000 0.213758650000 0.040125270000 1.000000000000 C19 C 0.599898500000 0.207845620000 -0.027698680000 1.000000000000 N1 N 0.885901170000 0.267248870000 -0.060106040000 1.000000000000 N2 N 0.024975370000 0.080681290000 0.035927220000 1.000000000000 N3 N -0.566260860000 0.336350080000 0.189629660000 1.000000000000 H1 H 0.271378550000 0.596696990000 0.112570430000 1.000000000000 H2 H -0.457067700000 0.579761610000 0.226270760000 1.000000000000 H3 H 1.693139700000 0.188877130000 -0.208592490000 1.000000000000 H4 H 0.611997470000 0.490762620000 0.034033490000 1.000000000000 H5 H 1.177998670000 0.077033250000 -0.151291360000 1.000000000000 H6 H -0.849421110000 0.455815950000 0.261960060000 1.000000000000 H7 H -0.956481260000 0.209828690000 0.224280520000 1.000000000000 H8 H -0.679523700000 0.094526270000 0.153237630000 1.000000000000 H9 H 1.472947810000 0.308264390000 -0.145349180000 1.000000000000 H10 H 0.571183700000 0.356160220000 0.010478670000 1.000000000000 H11 H 0.472103820000 0.022504840000 -0.049848080000 1.000000000000 #END data_mol2_opt_14-QR-14-3944-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.1963 _cell_length_b 3.9133 _cell_length_c 21.2025 _cell_angle_alpha 90.0 _cell_angle_beta 72.32150000000001 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.495628200000 0.595684740000 0.110229630000 1.000000000000 C2 C 0.467839770000 0.577217020000 0.180560470000 1.000000000000 C3 C 0.218081440000 1.502743740000 -0.116937430000 1.000000000000 C4 C 0.448107560000 0.744041170000 0.076442230000 1.000000000000 C5 C 0.147559860000 1.613785280000 -0.071174800000 1.000000000000 C6 C 0.393329130000 0.706912440000 0.215625090000 1.000000000000 C7 C 0.144861960000 1.264617590000 0.227053570000 1.000000000000 C8 C 0.092464750000 1.418867670000 0.199762220000 1.000000000000 C9 C 0.276456690000 1.337450480000 -0.093252010000 1.000000000000 C10 C 0.319311150000 1.036991320000 0.078994000000 1.000000000000 C11 C 0.064705720000 1.667726980000 0.046379690000 1.000000000000 C12 C 0.370185390000 0.882109050000 0.111221450000 1.000000000000 C13 C 0.136459990000 1.559021910000 -0.003309050000 1.000000000000 C14 C 0.243447690000 1.169509270000 0.114986150000 1.000000000000 C15 C 0.342259110000 0.863236280000 0.182060950000 1.000000000000 C16 C 0.221746340000 1.135468380000 0.186209130000 1.000000000000 C17 C 0.111632250000 1.458518740000 0.129422950000 1.000000000000 C18 C 0.186165860000 1.336405990000 0.086141370000 1.000000000000 C19 C 0.198811500000 1.389644650000 0.016210420000 1.000000000000 N1 N 0.267945980000 1.282457220000 -0.030175980000 1.000000000000 N2 N 0.052357760000 1.621092100000 0.109351580000 1.000000000000 N3 N 0.269446930000 0.988566240000 0.217714050000 1.000000000000 H1 H 0.554878260000 0.491136570000 0.083570210000 1.000000000000 H2 H 0.506447840000 0.458697950000 0.206363830000 1.000000000000 H3 H 0.229310730000 1.538997010000 -0.169588960000 1.000000000000 H4 H 0.468930820000 0.759031950000 0.022819370000 1.000000000000 H5 H 0.100158970000 1.742762050000 -0.086174880000 1.000000000000 H6 H 0.370828450000 0.695896660000 0.269162130000 1.000000000000 H7 H 0.131515030000 1.232398950000 0.280005220000 1.000000000000 H8 H 0.034093960000 1.519012210000 0.229352900000 1.000000000000 H9 H 0.332959810000 1.246148870000 -0.128163710000 1.000000000000 H10 H 0.338797050000 1.054731470000 0.025703400000 1.000000000000 H11 H 0.016971790000 1.797373950000 0.031558770000 1.000000000000 #END data_mol2_opt_4-QR-4-1308-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 23.15 _cell_length_b 3.7911 _cell_length_c 10.2828 _cell_angle_alpha 90.0 _cell_angle_beta 48.3756 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.496520470000 0.858104200000 0.226718060000 1.000000000000 C2 C 0.470636670000 0.803409170000 0.395201720000 1.000000000000 C3 C 0.210735710000 1.721755680000 0.059666200000 1.000000000000 C4 C 0.447767310000 0.997258470000 0.208216850000 1.000000000000 C5 C 0.141094120000 1.786366400000 0.223276080000 1.000000000000 C6 C 0.396761910000 0.888528450000 0.541415960000 1.000000000000 C7 C 0.147281510000 1.333753960000 0.819144840000 1.000000000000 C8 C 0.093747250000 1.474496140000 0.818726070000 1.000000000000 C9 C 0.270220290000 1.573784150000 0.046674020000 1.000000000000 C10 C 0.318349880000 1.233056130000 0.345464090000 1.000000000000 C11 C 0.061192530000 1.763872590000 0.542324420000 1.000000000000 C12 C 0.370448340000 1.089361610000 0.357377040000 1.000000000000 C13 C 0.131941760000 1.703493920000 0.369673630000 1.000000000000 C14 C 0.243118360000 1.320106560000 0.494964890000 1.000000000000 C15 C 0.344444550000 1.034024350000 0.527006190000 1.000000000000 C16 C 0.223396660000 1.252180820000 0.658942020000 1.000000000000 C17 C 0.110922820000 1.546640060000 0.659161690000 1.000000000000 C18 C 0.184639410000 1.471884390000 0.496441230000 1.000000000000 C19 C 0.195297120000 1.554606340000 0.344321830000 1.000000000000 N1 N 0.263527790000 1.493455880000 0.180889840000 1.000000000000 N2 N 0.050656230000 1.690249050000 0.680232680000 1.000000000000 N3 N 0.272287900000 1.115323710000 0.672663440000 1.000000000000 H1 H 0.555300160000 0.788583820000 0.112886230000 1.000000000000 H2 H 0.510195450000 0.692932280000 0.406960490000 1.000000000000 H3 H 0.220474690000 1.780955610000 -0.056612460000 1.000000000000 H4 H 0.467134250000 1.039713030000 0.080136690000 1.000000000000 H5 H 0.092924650000 1.899822130000 0.242230270000 1.000000000000 H6 H 0.375705400000 0.849345780000 0.671048000000 1.000000000000 H7 H 0.135436450000 1.277550140000 0.938162400000 1.000000000000 H8 H 0.035906140000 1.539016020000 0.937557800000 1.000000000000 H9 H 0.326077900000 1.519076960000 -0.080940570000 1.000000000000 H10 H 0.336379980000 1.277563320000 0.219421840000 1.000000000000 H11 H 0.012690060000 1.877794160000 0.561984400000 1.000000000000 #END data_mol2_opt_33-QR-33-1586-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.2508 _cell_length_b 15.1857 _cell_length_c 4.3789 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.043125330000 0.167592880000 0.564699940000 1.000000000000 C2 C 0.002349840000 0.105080160000 0.412972730000 1.000000000000 C3 C -0.109692840000 0.575953140000 1.695227220000 1.000000000000 C4 C 0.015617000000 0.231910500000 0.742958130000 1.000000000000 C5 C -0.176965170000 0.564592050000 1.689618950000 1.000000000000 C6 C -0.064905710000 0.108085880000 0.442249660000 1.000000000000 C7 C -0.260381060000 0.235206410000 0.841248060000 1.000000000000 C8 C -0.293575350000 0.294873080000 1.011358900000 1.000000000000 C9 C -0.070795500000 0.517047000000 1.523753030000 1.000000000000 C10 C -0.084781370000 0.301559560000 0.959299100000 1.000000000000 C11 C -0.273368090000 0.480505220000 1.500155800000 1.000000000000 C12 C -0.054212660000 0.237137890000 0.779130880000 1.000000000000 C13 C -0.204099070000 0.495490990000 1.515251750000 1.000000000000 C14 C -0.153384140000 0.304234200000 0.988935260000 1.000000000000 C15 C -0.095226930000 0.174147300000 0.626094290000 1.000000000000 C16 C -0.189660920000 0.237346340000 0.823664400000 1.000000000000 C17 C -0.259549320000 0.362141490000 1.179182340000 1.000000000000 C18 C -0.189911340000 0.368406550000 1.171622850000 1.000000000000 C19 C -0.160992770000 0.438962670000 1.348862370000 1.000000000000 N1 N -0.094619690000 0.451802390000 1.358601110000 1.000000000000 N2 N -0.300100740000 0.417580710000 1.341491410000 1.000000000000 N3 N -0.161341900000 0.175525820000 0.650932430000 1.000000000000 H1 H 0.096270110000 0.163841830000 0.537953510000 1.000000000000 H2 H 0.025145230000 0.054649180000 0.272899320000 1.000000000000 H3 H -0.086602900000 0.628106660000 1.825783170000 1.000000000000 H4 H 0.046419960000 0.279771430000 0.859332470000 1.000000000000 H5 H -0.209692760000 0.607743030000 1.816588940000 1.000000000000 H6 H -0.096984790000 0.061262770000 0.329047850000 1.000000000000 H7 H -0.285164860000 0.183948230000 0.713126420000 1.000000000000 H8 H -0.346902620000 0.294791200000 1.029093190000 1.000000000000 H9 H -0.017360120000 0.524222180000 1.523032200000 1.000000000000 H10 H -0.055108430000 0.349798900000 1.077103440000 1.000000000000 H11 H -0.306409120000 0.523635710000 1.627287490000 1.000000000000 #END data_mol2_opt_61-QR-61-77-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.2484 _cell_length_b 22.9876 _cell_length_c 7.2186 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z 5 1/2-x,-y,1/2+z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.264855440000 0.943477140000 0.244605880000 1.000000000000 C2 C 0.321826250000 0.988568420000 0.202330660000 1.000000000000 C3 C 0.383547070000 0.583439500000 0.166047340000 1.000000000000 C4 C 0.287523160000 0.886341660000 0.228880480000 1.000000000000 C5 C 0.464114300000 0.582046700000 0.108671960000 1.000000000000 C6 C 0.400078600000 0.975706290000 0.145308710000 1.000000000000 C7 C 0.610098540000 0.840765430000 -0.005289930000 1.000000000000 C8 C 0.640238630000 0.786311350000 -0.025349200000 1.000000000000 C9 C 0.346532910000 0.638327860000 0.190336490000 1.000000000000 C10 C 0.394742290000 0.813459510000 0.152020160000 1.000000000000 C11 C 0.589452480000 0.636115280000 0.017020800000 1.000000000000 C12 C 0.368471300000 0.871229510000 0.170033910000 1.000000000000 C13 C 0.506044520000 0.634771020000 0.076801750000 1.000000000000 C14 C 0.474665630000 0.800569270000 0.094184650000 1.000000000000 C15 C 0.425785130000 0.916691230000 0.127438690000 1.000000000000 C16 C 0.526986930000 0.850019970000 0.054948270000 1.000000000000 C17 C 0.590541950000 0.736104280000 0.012402800000 1.000000000000 C18 C 0.508018460000 0.741936410000 0.071657320000 1.000000000000 C19 C 0.463762120000 0.688336820000 0.105040360000 1.000000000000 N1 N 0.384025270000 0.688380870000 0.161802080000 1.000000000000 N2 N 0.629973470000 0.683874420000 -0.013973320000 1.000000000000 N3 N 0.502955760000 0.905318970000 0.071293130000 1.000000000000 H1 H 0.203225570000 0.954770410000 0.289505290000 1.000000000000 H2 H 0.302622640000 1.033547450000 0.215747770000 1.000000000000 H3 H 0.348833220000 0.544074500000 0.192227150000 1.000000000000 H4 H 0.244395820000 0.851745870000 0.260928720000 1.000000000000 H5 H 0.496183470000 0.541183150000 0.087273540000 1.000000000000 H6 H 0.444547340000 1.009247900000 0.112311580000 1.000000000000 H7 H 0.646635610000 0.879185660000 -0.033023720000 1.000000000000 H8 H 0.702707900000 0.778023170000 -0.070383360000 1.000000000000 H9 H 0.282793770000 0.640989230000 0.235546860000 1.000000000000 H10 H 0.352885370000 0.778369530000 0.183184340000 1.000000000000 H11 H 0.621898050000 0.595206830000 -0.004593210000 1.000000000000 #END data_mol2_opt_14-QR-14-988-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 37.6145 _cell_length_b 5.5125 _cell_length_c 15.6423 _cell_angle_alpha 90.0 _cell_angle_beta 25.0615 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.064930140000 0.287401720000 0.790635090000 1.000000000000 C2 C 0.038162880000 0.123793390000 0.784087260000 1.000000000000 C3 C 0.416607290000 1.423115850000 -0.064620360000 1.000000000000 C4 C 0.121829400000 0.466101230000 0.648464340000 1.000000000000 C5 C 0.436866020000 1.404528740000 -0.193840070000 1.000000000000 C6 C 0.068711120000 0.141921260000 0.636010250000 1.000000000000 C7 C 0.240706870000 0.517466780000 0.052694050000 1.000000000000 C8 C 0.296593390000 0.686154570000 -0.095410910000 1.000000000000 C9 C 0.358941610000 1.254450510000 0.094565610000 1.000000000000 C10 C 0.213240890000 0.670759870000 0.343220670000 1.000000000000 C11 C 0.418339830000 1.191717000000 -0.291588680000 1.000000000000 C12 C 0.155015770000 0.490813730000 0.492018120000 1.000000000000 C13 C 0.399752990000 1.220285920000 -0.162717750000 1.000000000000 C14 C 0.244075790000 0.688806760000 0.192767250000 1.000000000000 C15 C 0.128020900000 0.325846770000 0.485563420000 1.000000000000 C16 C 0.212363400000 0.512204520000 0.201462820000 1.000000000000 C17 C 0.329473380000 0.864765500000 -0.109337210000 1.000000000000 C18 C 0.304564780000 0.869946760000 0.031651570000 1.000000000000 C19 C 0.341972030000 1.057570970000 0.002432080000 1.000000000000 N1 N 0.323137430000 1.080265600000 0.127805820000 1.000000000000 N2 N 0.385432400000 1.023838500000 -0.267642340000 1.000000000000 N3 N 0.156928470000 0.339550890000 0.342058590000 1.000000000000 H1 H 0.039821810000 0.269352720000 0.909425680000 1.000000000000 H2 H -0.006975230000 -0.016438520000 0.898200460000 1.000000000000 H3 H 0.443527820000 1.561617650000 -0.082534970000 1.000000000000 H4 H 0.142493810000 0.591483790000 0.652594640000 1.000000000000 H5 H 0.480897310000 1.528720980000 -0.319525200000 1.000000000000 H6 H 0.049314690000 0.019570070000 0.627804960000 1.000000000000 H7 H 0.215161350000 0.381290570000 0.065770850000 1.000000000000 H8 H 0.319017050000 0.694618020000 -0.209527360000 1.000000000000 H9 H 0.341567010000 1.263962120000 0.199567140000 1.000000000000 H10 H 0.234644780000 0.797394020000 0.344446570000 1.000000000000 H11 H 0.462482000000 1.315989380000 -0.417907240000 1.000000000000 #END data_mol2_opt_4-QR-4-536-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.9193 _cell_length_b 3.8078 _cell_length_c 10.2979 _cell_angle_alpha 90.0 _cell_angle_beta 73.766 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.003122150000 0.927405020000 0.776901680000 1.000000000000 C2 C 0.029169040000 0.983149650000 0.634727700000 1.000000000000 C3 C 0.288507350000 0.035060510000 1.227832560000 1.000000000000 C4 C 0.051698900000 0.781972940000 0.843763020000 1.000000000000 C5 C 0.358533020000 -0.029033770000 1.134284980000 1.000000000000 C6 C 0.103016020000 0.892649210000 0.562403210000 1.000000000000 C7 C 0.352341940000 0.427267330000 0.533647830000 1.000000000000 C8 C 0.406000250000 0.283960040000 0.587484050000 1.000000000000 C9 C 0.228702640000 0.183387620000 1.181284580000 1.000000000000 C10 C 0.181015920000 0.535412450000 0.835637150000 1.000000000000 C11 C 0.438821870000 -0.005939920000 0.895883710000 1.000000000000 C12 C 0.129011530000 0.684518610000 0.771947610000 1.000000000000 C13 C 0.367751100000 0.054790550000 0.997400690000 1.000000000000 C14 C 0.256321230000 0.444241210000 0.761470680000 1.000000000000 C15 C 0.155163800000 0.740708140000 0.628738010000 1.000000000000 C16 C 0.276145430000 0.512871770000 0.617604830000 1.000000000000 C17 C 0.388825490000 0.212307340000 0.729570290000 1.000000000000 C18 C 0.314866510000 0.288753480000 0.818291860000 1.000000000000 C19 C 0.304089990000 0.204461760000 0.959340650000 1.000000000000 N1 N 0.235464540000 0.264843460000 1.054106820000 1.000000000000 N2 N 0.449351340000 0.067516700000 0.768785820000 1.000000000000 N3 N 0.227323940000 0.654575180000 0.555284560000 1.000000000000 H1 H -0.055630140000 1.001290800000 0.831952200000 1.000000000000 H2 H -0.010240130000 1.098788620000 0.583726880000 1.000000000000 H3 H 0.278692190000 -0.025019610000 1.334075520000 1.000000000000 H4 H 0.032216690000 0.738811590000 0.952158540000 1.000000000000 H5 H 0.406937550000 -0.143052600000 1.163544640000 1.000000000000 H6 H 0.124188740000 0.932426580000 0.454142860000 1.000000000000 H7 H 0.364202050000 0.483388980000 0.426718200000 1.000000000000 H8 H 0.463953760000 0.217032550000 0.526628570000 1.000000000000 H9 H 0.172506820000 0.237300040000 1.252687140000 1.000000000000 H10 H 0.162878480000 0.490210210000 0.943337560000 1.000000000000 H11 H 0.487573980000 -0.120253380000 0.924783140000 1.000000000000 #END data_mol2_opt_14-QR-14-6274-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.9957 _cell_length_b 5.2731 _cell_length_c 18.6074 _cell_angle_alpha 90.0 _cell_angle_beta 121.08010000000002 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.582086380000 0.525433540000 0.694734880000 1.000000000000 C2 C 0.661889230000 0.366203010000 0.711204070000 1.000000000000 C3 C 0.623132880000 1.693353600000 1.027683570000 1.000000000000 C4 C 0.593140320000 0.709663350000 0.750820900000 1.000000000000 C5 C 0.717997890000 1.684334790000 1.093518720000 1.000000000000 C6 C 0.750882080000 0.394115540000 0.783188340000 1.000000000000 C7 C 0.962025080000 0.801049030000 1.042341320000 1.000000000000 C8 C 0.982633620000 0.976075620000 1.102364610000 1.000000000000 C9 C 0.594529370000 1.517476730000 0.962037060000 1.000000000000 C10 C 0.699832760000 0.930545440000 0.885768090000 1.000000000000 C11 C 0.881111520000 1.483474590000 1.159316470000 1.000000000000 C12 C 0.684698770000 0.744595710000 0.826442500000 1.000000000000 C13 C 0.782127310000 1.502299330000 1.092893730000 1.000000000000 C14 C 0.790786510000 0.958598430000 0.959002210000 1.000000000000 C15 C 0.765010540000 0.584023990000 0.842965120000 1.000000000000 C16 C 0.866298280000 0.785593040000 0.968913050000 1.000000000000 C17 C 0.910009420000 1.151460190000 1.094953130000 1.000000000000 C18 C 0.814045550000 1.146652140000 1.024444600000 1.000000000000 C19 C 0.746927690000 1.331829350000 1.023820840000 1.000000000000 N1 N 0.652673280000 1.345119070000 0.959557390000 1.000000000000 N2 N 0.942209680000 1.317875590000 1.160893100000 1.000000000000 N3 N 0.853133000000 0.607317890000 0.913055850000 1.000000000000 H1 H 0.512318090000 0.499620070000 0.637271930000 1.000000000000 H2 H 0.651579500000 0.221461520000 0.665935150000 1.000000000000 H3 H 0.571224440000 1.829802940000 1.025417410000 1.000000000000 H4 H 0.532601050000 0.831757530000 0.738646100000 1.000000000000 H5 H 0.744629630000 1.814421750000 1.146058400000 1.000000000000 H6 H 0.812716730000 0.275263520000 0.797142110000 1.000000000000 H7 H 1.015833430000 0.667171410000 1.046782040000 1.000000000000 H8 H 1.054213510000 0.992281860000 1.158366250000 1.000000000000 H9 H 0.519911670000 1.519330170000 0.908972390000 1.000000000000 H10 H 0.640658930000 1.054066760000 0.874938770000 1.000000000000 H11 H 0.908174940000 1.613691500000 1.212173180000 1.000000000000 #END data_mol2_opt_33-QR-33-1292-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.2462 _cell_length_b 15.081 _cell_length_c 4.4133 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.543343940000 0.668150810000 0.997571810000 1.000000000000 C2 C 0.502548780000 0.605916440000 1.151476930000 1.000000000000 C3 C 0.390474940000 1.075439420000 -0.140612870000 1.000000000000 C4 C 0.515844080000 0.732040820000 0.816982730000 1.000000000000 C5 C 0.323134290000 1.064813270000 -0.131100210000 1.000000000000 C6 C 0.435284180000 0.608742740000 1.121892680000 1.000000000000 C7 C 0.239769730000 0.735202750000 0.720201870000 1.000000000000 C8 C 0.206538440000 0.795100120000 0.550779410000 1.000000000000 C9 C 0.429439790000 1.015875930000 0.028222950000 1.000000000000 C10 C 0.415427930000 0.801304600000 0.599010550000 1.000000000000 C11 C 0.226671770000 0.981401850000 0.062953470000 1.000000000000 C12 C 0.446001200000 0.737132490000 0.780694930000 1.000000000000 C13 C 0.295999330000 0.995796260000 0.044540340000 1.000000000000 C14 C 0.346800580000 0.804023650000 0.570076770000 1.000000000000 C15 C 0.404969520000 0.674387180000 0.935768790000 1.000000000000 C16 C 0.310515020000 0.737286130000 0.736964740000 1.000000000000 C17 C 0.240557170000 0.862444470000 0.382359320000 1.000000000000 C18 C 0.310243570000 0.868293270000 0.387464800000 1.000000000000 C19 C 0.339171270000 0.938650520000 0.208412740000 1.000000000000 N1 N 0.405613820000 0.950730170000 0.194649990000 1.000000000000 N2 N 0.199947830000 0.918401760000 0.222116330000 1.000000000000 N3 N 0.338841320000 0.675657600000 0.910948170000 1.000000000000 H1 H 0.596495340000 0.664553350000 1.024627360000 1.000000000000 H2 H 0.525336060000 0.555848050000 1.293489990000 1.000000000000 H3 H 0.413570190000 1.127474910000 -0.272393010000 1.000000000000 H4 H 0.546660580000 0.779709250000 0.699035850000 1.000000000000 H5 H 0.290356380000 1.108439570000 -0.256132360000 1.000000000000 H6 H 0.403190980000 0.562112170000 1.236666720000 1.000000000000 H7 H 0.214989350000 0.683923670000 0.848933780000 1.000000000000 H8 H 0.153184200000 0.795174920000 0.534156200000 1.000000000000 H9 H 0.482934830000 1.022393170000 0.025530950000 1.000000000000 H10 H 0.445112920000 0.849367240000 0.479709100000 1.000000000000 H11 H 0.193578150000 1.025039550000 -0.062095790000 1.000000000000 #END data_mol2_opt_14-QR-14-6752-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.0247 _cell_length_b 21.7738 _cell_length_c 15.7169 _cell_angle_alpha 90.0 _cell_angle_beta 75.9333 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.807981120000 0.066193640000 0.441475130000 1.000000000000 C2 C 0.718185050000 0.050497180000 0.362064170000 1.000000000000 C3 C 1.709818140000 0.408751650000 0.520460340000 1.000000000000 C4 C 0.953115930000 0.121970420000 0.450163590000 1.000000000000 C5 C 1.737412490000 0.440494170000 0.443541160000 1.000000000000 C6 C 0.775111170000 0.090725290000 0.293110880000 1.000000000000 C7 C 1.168211260000 0.281725630000 0.162212560000 1.000000000000 C8 C 1.307448610000 0.338202220000 0.162554100000 1.000000000000 C9 C 1.568549670000 0.349256280000 0.526322690000 1.000000000000 C10 C 1.163476150000 0.222775160000 0.385469670000 1.000000000000 C11 C 1.647444050000 0.443300130000 0.293252140000 1.000000000000 C12 C 1.016170190000 0.165085670000 0.379836960000 1.000000000000 C13 C 1.625028330000 0.412765910000 0.374476560000 1.000000000000 C14 C 1.220355670000 0.263689380000 0.315028680000 1.000000000000 C15 C 0.925700010000 0.149208120000 0.299876410000 1.000000000000 C16 C 1.119002660000 0.242610230000 0.237700390000 1.000000000000 C17 C 1.410799770000 0.360931080000 0.237865550000 1.000000000000 C18 C 1.371020360000 0.324819880000 0.314446430000 1.000000000000 C19 C 1.485070730000 0.352376120000 0.386177970000 1.000000000000 N1 N 1.461043860000 0.322059980000 0.463008380000 1.000000000000 N2 N 1.546925540000 0.419123490000 0.228152780000 1.000000000000 N3 N 0.978502520000 0.187804310000 0.231203050000 1.000000000000 H1 H 0.760333170000 0.033550340000 0.495159100000 1.000000000000 H2 H 0.603407170000 0.006077080000 0.356554160000 1.000000000000 H3 H 1.792771370000 0.428156860000 0.575298230000 1.000000000000 H4 H 1.022140010000 0.134236820000 0.510536990000 1.000000000000 H5 H 1.844107420000 0.486493470000 0.434797620000 1.000000000000 H6 H 0.709044400000 0.079838440000 0.232007520000 1.000000000000 H7 H 1.088523300000 0.263772910000 0.106046850000 1.000000000000 H8 H 1.347278600000 0.368719970000 0.106594030000 1.000000000000 H9 H 1.543221480000 0.322843570000 0.586293530000 1.000000000000 H10 H 1.234050390000 0.235933240000 0.444887510000 1.000000000000 H11 H 1.754275360000 0.489483360000 0.284184730000 1.000000000000 #END data_mol2_opt_29-QR-29-2323-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.6386 _cell_length_b 3.6057 _cell_length_c 22.6149 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.481084980000 0.559014110000 0.479683630000 1.000000000000 C2 C 0.416282740000 0.548791170000 0.438664510000 1.000000000000 C3 C 0.417047150000 0.975319040000 0.847392580000 1.000000000000 C4 C 0.466995870000 0.628244640000 0.538284710000 1.000000000000 C5 C 0.335682600000 1.021644140000 0.854471770000 1.000000000000 C6 C 0.338920650000 0.607864010000 0.456963930000 1.000000000000 C7 C 0.147017950000 0.862552880000 0.606332320000 1.000000000000 C8 C 0.125034830000 0.931337830000 0.662828780000 1.000000000000 C9 C 0.445865340000 0.903557390000 0.789949300000 1.000000000000 C10 C 0.369644750000 0.762234050000 0.618522680000 1.000000000000 C11 C 0.200206580000 1.041862780000 0.809298720000 1.000000000000 C12 C 0.387260050000 0.690896280000 0.559022530000 1.000000000000 C13 C 0.284903920000 0.995960280000 0.804764840000 1.000000000000 C14 C 0.290627980000 0.821535620000 0.636984080000 1.000000000000 C15 C 0.322046630000 0.680639550000 0.517654980000 1.000000000000 C16 C 0.229836330000 0.804869260000 0.591277300000 1.000000000000 C17 C 0.183319420000 0.949480250000 0.709491580000 1.000000000000 C18 C 0.266021560000 0.896660240000 0.697867390000 1.000000000000 C19 C 0.319278210000 0.922205530000 0.748276890000 1.000000000000 N1 N 0.400008350000 0.877741820000 0.742600520000 1.000000000000 N2 N 0.151610760000 1.020628990000 0.764438700000 1.000000000000 N3 N 0.245558960000 0.737406350000 0.534396610000 1.000000000000 H1 H 0.541833130000 0.511340060000 0.464110790000 1.000000000000 H2 H 0.428756180000 0.493397140000 0.392438740000 1.000000000000 H3 H 0.458406550000 0.992676460000 0.884262280000 1.000000000000 H4 H 0.516126930000 0.636358460000 0.569798540000 1.000000000000 H5 H 0.309649570000 1.077783780000 0.897551820000 1.000000000000 H6 H 0.288594750000 0.601544870000 0.426596450000 1.000000000000 H7 H 0.103935970000 0.847657780000 0.570522780000 1.000000000000 H8 H 0.063013040000 0.975561450000 0.675483510000 1.000000000000 H9 H 0.509978470000 0.865693080000 0.782785760000 1.000000000000 H10 H 0.417567570000 0.771512640000 0.650619970000 1.000000000000 H11 H 0.173803950000 1.098155540000 0.852452330000 1.000000000000 #END data_mol2_opt_14-QR-14-4914-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.0785 _cell_length_b 21.2162 _cell_length_c 18.3139 _cell_angle_alpha 90.0 _cell_angle_beta 121.2899 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.708910640000 0.429764220000 0.195456170000 1.000000000000 C2 C 0.655024540000 0.445022470000 0.114268690000 1.000000000000 C3 C -0.198532030000 0.097756740000 0.286769110000 1.000000000000 C4 C 0.555034520000 0.375727290000 0.206115190000 1.000000000000 C5 C -0.386833240000 0.066999680000 0.209580160000 1.000000000000 C6 C 0.448976520000 0.406101320000 0.045545270000 1.000000000000 C7 C -0.279268970000 0.221131410000 -0.081209240000 1.000000000000 C8 C -0.443644700000 0.166374800000 -0.079079670000 1.000000000000 C9 C -0.018823230000 0.155465480000 0.290891960000 1.000000000000 C10 C 0.176140530000 0.278104340000 0.143681080000 1.000000000000 C11 C -0.583640590000 0.064353540000 0.056953460000 1.000000000000 C12 C 0.338922030000 0.334005710000 0.136084470000 1.000000000000 C13 C -0.392947740000 0.093925420000 0.138537510000 1.000000000000 C14 C -0.033077050000 0.238502990000 0.073443380000 1.000000000000 C15 C 0.284761150000 0.349442350000 0.054336740000 1.000000000000 C16 C -0.068957530000 0.258986040000 -0.005786780000 1.000000000000 C17 C -0.414422260000 0.144277850000 -0.001870620000 1.000000000000 C18 C -0.212703850000 0.179246140000 0.074798840000 1.000000000000 C19 C -0.203074160000 0.152493360000 0.148557620000 1.000000000000 N1 N -0.019149090000 0.181869840000 0.225704950000 1.000000000000 N2 N -0.595653800000 0.087845360000 -0.009930140000 1.000000000000 N3 N 0.084085270000 0.312097460000 -0.014162700000 1.000000000000 H1 H 0.873255630000 0.461348280000 0.248917210000 1.000000000000 H2 H 0.779431120000 0.488054200000 0.107208900000 1.000000000000 H3 H -0.186189480000 0.078912190000 0.343099750000 1.000000000000 H4 H 0.595088650000 0.363802900000 0.267847710000 1.000000000000 H5 H -0.531229600000 0.022387600000 0.202119350000 1.000000000000 H6 H 0.403951680000 0.416689190000 -0.016884460000 1.000000000000 H7 H -0.298008410000 0.238579440000 -0.138826280000 1.000000000000 H8 H -0.603635590000 0.136830040000 -0.134955540000 1.000000000000 H9 H 0.132589630000 0.181064910000 0.351029420000 1.000000000000 H10 H 0.212419290000 0.265315310000 0.204469880000 1.000000000000 H11 H -0.728883160000 0.019561110000 0.049166020000 1.000000000000 #END data_mol2_opt_33-QR-33-1629-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.5762 _cell_length_b 3.7756 _cell_length_c 21.5485 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.979130050000 0.190290590000 0.504475990000 1.000000000000 C2 C 0.913149720000 0.295443400000 0.542479410000 1.000000000000 C3 C 0.920064550000 -0.691660690000 0.143537470000 1.000000000000 C4 C 0.965771710000 0.049246990000 0.446868650000 1.000000000000 C5 C 0.838162480000 -0.699239480000 0.133990860000 1.000000000000 C6 C 0.835361710000 0.257597470000 0.522226630000 1.000000000000 C7 C 0.643978930000 -0.086960260000 0.370478360000 1.000000000000 C8 C 0.622693460000 -0.220138740000 0.314589560000 1.000000000000 C9 C 0.948186290000 -0.558173290000 0.200622660000 1.000000000000 C10 C 0.868747690000 -0.136440030000 0.365534940000 1.000000000000 C11 C 0.700857530000 -0.576675140000 0.173797070000 1.000000000000 C12 C 0.885630970000 0.005885580000 0.424154650000 1.000000000000 C13 C 0.786176350000 -0.575043780000 0.180941810000 1.000000000000 C14 C 0.789316420000 -0.173811150000 0.345041440000 1.000000000000 C15 C 0.819226930000 0.111805410000 0.462490150000 1.000000000000 C16 C 0.727296740000 -0.058148690000 0.387765240000 1.000000000000 C17 C 0.682222390000 -0.337153450000 0.270822800000 1.000000000000 C18 C 0.765437680000 -0.317738030000 0.284805430000 1.000000000000 C19 C 0.819922530000 -0.444207900000 0.237261380000 1.000000000000 N1 N 0.901203470000 -0.440027640000 0.245421770000 1.000000000000 N2 N 0.651131350000 -0.464836300000 0.216104650000 1.000000000000 N3 N 0.742304730000 0.077858360000 0.443775950000 1.000000000000 H1 H 1.040195470000 0.222942910000 0.521552780000 1.000000000000 H2 H 0.925061470000 0.406664730000 0.587960120000 1.000000000000 H3 H 0.962346580000 -0.784282350000 0.108834680000 1.000000000000 H4 H 1.015804290000 -0.031413300000 0.417648370000 1.000000000000 H5 H 0.812610580000 -0.799021830000 0.091044280000 1.000000000000 H6 H 0.784141270000 0.335605690000 0.550290230000 1.000000000000 H7 H 0.599960630000 0.002815200000 0.404111490000 1.000000000000 H8 H 0.560330960000 -0.244665790000 0.300279930000 1.000000000000 H9 H 1.012690260000 -0.548643550000 0.209704240000 1.000000000000 H10 H 0.917571930000 -0.218347090000 0.335705080000 1.000000000000 H11 H 0.674937230000 -0.676499570000 0.130762720000 1.000000000000 #END data_mol2_opt_14-QR-14-1110-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.538 _cell_length_b 23.1202 _cell_length_c 7.0065 _cell_angle_alpha 90.0 _cell_angle_beta 127.57749999999999 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.526384820000 0.443921570000 0.756872370000 1.000000000000 C2 C 0.641691900000 0.488426780000 0.834715160000 1.000000000000 C3 C 0.755410950000 0.085282590000 0.916193210000 1.000000000000 C4 C 0.570458400000 0.386986200000 0.786926150000 1.000000000000 C5 C 0.916765390000 0.083436810000 1.026840970000 1.000000000000 C6 C 0.798278220000 0.475191390000 0.940678290000 1.000000000000 C7 C 1.216026080000 0.339828110000 1.224752930000 1.000000000000 C8 C 1.275030660000 0.285515740000 1.266062730000 1.000000000000 C9 C 0.682712440000 0.140066200000 0.864830330000 1.000000000000 C10 C 0.783634000000 0.313911450000 0.931869970000 1.000000000000 C11 C 1.169291600000 0.136476390000 1.198196960000 1.000000000000 C12 C 0.732384460000 0.371498340000 0.896623400000 1.000000000000 C13 C 1.002147160000 0.135617120000 1.083932690000 1.000000000000 C14 C 0.943529660000 0.300638480000 1.040479100000 1.000000000000 C15 C 0.848394520000 0.416369910000 0.974876370000 1.000000000000 C16 C 1.049648700000 0.349504610000 1.111793080000 1.000000000000 C17 C 1.174113890000 0.235882510000 1.198693780000 1.000000000000 C18 C 1.008893090000 0.242153100000 1.085926540000 1.000000000000 C19 C 0.918846270000 0.189115910000 1.025482520000 1.000000000000 N1 N 0.759126920000 0.189615990000 0.915919890000 1.000000000000 N2 N 1.251750910000 0.183728290000 1.253105450000 1.000000000000 N3 N 1.002837200000 0.404621940000 1.079490840000 1.000000000000 H1 H 0.403088030000 0.455502090000 0.673438930000 1.000000000000 H2 H 0.604266900000 0.533256020000 0.809254230000 1.000000000000 H3 H 0.684840960000 0.046343270000 0.868846400000 1.000000000000 H4 H 0.483155120000 0.352836720000 0.728029140000 1.000000000000 H5 H 0.979937860000 0.042625430000 1.071184420000 1.000000000000 H6 H 0.888244070000 0.508285110000 1.001396850000 1.000000000000 H7 H 1.290252180000 0.377817750000 1.274341730000 1.000000000000 H8 H 1.400030930000 0.276918040000 1.351158830000 1.000000000000 H9 H 0.555113330000 0.143076980000 0.777165110000 1.000000000000 H10 H 0.698862330000 0.279263370000 0.874724780000 1.000000000000 H11 H 1.233211860000 0.095618210000 1.243105260000 1.000000000000 #END data_mol2_opt_14-QR-14-1417-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 47.4883 _cell_length_b 4.1083 _cell_length_c 20.424 _cell_angle_alpha 90.0 _cell_angle_beta 160.1984 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.002987490000 0.453745570000 0.144012320000 1.000000000000 C2 C -0.029172630000 0.366457800000 0.011181880000 1.000000000000 C3 C -0.266569310000 1.597544730000 -0.170214040000 1.000000000000 C4 C -0.043282340000 0.638955610000 0.084924660000 1.000000000000 C5 C -0.341173960000 1.662824220000 -0.363361860000 1.000000000000 C6 C -0.106693310000 0.465754100000 -0.177484550000 1.000000000000 C7 C -0.359571360000 1.024988090000 -0.692109910000 1.000000000000 C8 C -0.411558010000 1.206489560000 -0.768799140000 1.000000000000 C9 C -0.208044150000 1.410532010000 -0.077069720000 1.000000000000 C10 C -0.174159630000 0.936202950000 -0.178135570000 1.000000000000 C11 C -0.432085530000 1.601972670000 -0.659290290000 1.000000000000 C12 C -0.124284820000 0.746797470000 -0.110382740000 1.000000000000 C13 C -0.356109460000 1.542045310000 -0.459537490000 1.000000000000 C14 C -0.253245790000 1.036291170000 -0.370779040000 1.000000000000 C15 C -0.156591300000 0.658789430000 -0.244009630000 1.000000000000 C16 C -0.279182310000 0.933012470000 -0.492123630000 1.000000000000 C17 C -0.388387300000 1.313421160000 -0.653777050000 1.000000000000 C18 C -0.310033990000 1.232832260000 -0.455531250000 1.000000000000 C19 C -0.293344970000 1.354641980000 -0.353867210000 1.000000000000 N1 N -0.220102150000 1.294006550000 -0.162824160000 1.000000000000 N2 N -0.447930910000 1.494966760000 -0.752517320000 1.000000000000 N3 N -0.232460650000 0.752709830000 -0.429950810000 1.000000000000 H1 H 0.064559450000 0.372123350000 0.292699160000 1.000000000000 H2 H 0.008496910000 0.219518560000 0.060958610000 1.000000000000 H3 H -0.252286590000 1.685195740000 -0.090245660000 1.000000000000 H4 H -0.019144500000 0.706326910000 0.185442980000 1.000000000000 H5 H -0.388884020000 1.805629940000 -0.443526140000 1.000000000000 H6 H -0.132532550000 0.402502850000 -0.281305020000 1.000000000000 H7 H -0.375936310000 0.941889550000 -0.776545690000 1.000000000000 H8 H -0.472585870000 1.279191970000 -0.919208570000 1.000000000000 H9 H -0.148319100000 1.354554150000 0.075852670000 1.000000000000 H10 H -0.151409400000 1.005966540000 -0.080701090000 1.000000000000 H11 H -0.480163810000 1.745118680000 -0.740356130000 1.000000000000 #END data_mol2_opt_14-QR-14-7041-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8433 _cell_length_b 15.3492 _cell_length_c 22.5397 _cell_angle_alpha 90.0 _cell_angle_beta 84.418 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.026744610000 0.605230960000 0.450406060000 1.000000000000 C2 C -0.114173220000 0.651929380000 0.501749380000 1.000000000000 C3 C 1.169883520000 0.848507780000 0.152693780000 1.000000000000 C4 C 0.207541200000 0.648050730000 0.403862180000 1.000000000000 C5 C 1.178409630000 0.935290340000 0.167325260000 1.000000000000 C6 C -0.071816790000 0.740230460000 0.505543970000 1.000000000000 C7 C 0.360180710000 1.009444170000 0.426247290000 1.000000000000 C8 C 0.534473050000 1.059197180000 0.383672770000 1.000000000000 C9 C 0.992858260000 0.791382290000 0.194233790000 1.000000000000 C10 C 0.440626020000 0.786785450000 0.359814790000 1.000000000000 C11 C 1.011848600000 1.052459660000 0.240091840000 1.000000000000 C12 C 0.257230970000 0.739954200000 0.406187220000 1.000000000000 C13 C 1.012334880000 0.963447590000 0.222493990000 1.000000000000 C14 C 0.483732280000 0.876809990000 0.363952010000 1.000000000000 C15 C 0.115054640000 0.786914810000 0.457921400000 1.000000000000 C16 C 0.328501260000 0.917161150000 0.418246660000 1.000000000000 C17 C 0.692797270000 1.021826890000 0.329258770000 1.000000000000 C18 C 0.671006020000 0.931403440000 0.318258210000 1.000000000000 C19 C 0.839482850000 0.901067990000 0.261834320000 1.000000000000 N1 N 0.835190750000 0.815619160000 0.246159020000 1.000000000000 N2 N 0.861060490000 1.080750410000 0.290533250000 1.000000000000 N3 N 0.152850020000 0.873549910000 0.462844930000 1.000000000000 H1 H -0.010273810000 0.535309900000 0.448455990000 1.000000000000 H2 H -0.256465900000 0.616750080000 0.538129690000 1.000000000000 H3 H 1.293637800000 0.823841920000 0.110827890000 1.000000000000 H4 H 0.315731980000 0.612840750000 0.364587320000 1.000000000000 H5 H 1.310279740000 0.982675400000 0.137278170000 1.000000000000 H6 H -0.176626130000 0.777219930000 0.544141870000 1.000000000000 H7 H 0.239089560000 1.036423190000 0.467602150000 1.000000000000 H8 H 0.562828670000 1.128944870000 0.388520720000 1.000000000000 H9 H 0.980950970000 0.722254560000 0.184033370000 1.000000000000 H10 H 0.550462160000 0.753093590000 0.320350800000 1.000000000000 H11 H 1.143959010000 1.100252060000 0.210084170000 1.000000000000 #END data_mol2_opt_4-QR-4-4450-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.1242 _cell_length_b 10.2171 _cell_length_c 4.1335 _cell_angle_alpha 90.0 _cell_angle_beta 86.7361 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.509273390000 0.101732270000 0.711645470000 1.000000000000 C2 C 0.538247240000 -0.012755080000 0.865430770000 1.000000000000 C3 C 0.776839860000 0.820853500000 0.639424200000 1.000000000000 C4 C 0.555024550000 0.214617140000 0.708716630000 1.000000000000 C5 C 0.847648270000 0.796249730000 0.798784690000 1.000000000000 C6 C 0.612135860000 -0.012154640000 1.012861600000 1.000000000000 C7 C 0.856307730000 0.201239480000 1.321132180000 1.000000000000 C8 C 0.907437580000 0.305764450000 1.333641440000 1.000000000000 C9 C 0.719465280000 0.717856250000 0.614707060000 1.000000000000 C10 C 0.681495570000 0.331989000000 0.862744500000 1.000000000000 C11 C 0.932028760000 0.639521860000 1.097391090000 1.000000000000 C12 C 0.632292500000 0.219035310000 0.859491150000 1.000000000000 C13 C 0.860024540000 0.670824150000 0.929453010000 1.000000000000 C14 C 0.756886310000 0.332023840000 1.012843470000 1.000000000000 C15 C 0.661389930000 0.103658930000 1.014395360000 1.000000000000 C16 C 0.779804380000 0.209955990000 1.161442090000 1.000000000000 C17 C 0.887184030000 0.428477860000 1.188992890000 1.000000000000 C18 C 0.812697650000 0.444303420000 1.028593190000 1.000000000000 C19 C 0.798680190000 0.572393750000 0.892808080000 1.000000000000 N1 N 0.729206090000 0.599565900000 0.734021240000 1.000000000000 N2 N 0.945422910000 0.525084840000 1.221350050000 1.000000000000 N3 N 0.733668710000 0.101466870000 1.160726930000 1.000000000000 H1 H 0.450550650000 0.098803350000 0.596513580000 1.000000000000 H2 H 0.501053110000 -0.101167310000 0.864910930000 1.000000000000 H3 H 0.764627360000 0.915669830000 0.535146250000 1.000000000000 H4 H 0.533304920000 0.302252990000 0.591840200000 1.000000000000 H5 H 0.894284230000 0.871401260000 0.826349440000 1.000000000000 H6 H 0.635503600000 -0.098023190000 1.131525530000 1.000000000000 H7 H 0.870514710000 0.107831960000 1.428692050000 1.000000000000 H8 H 0.965567250000 0.301992380000 1.452153450000 1.000000000000 H9 H 0.662721530000 0.734052520000 0.490232170000 1.000000000000 H10 H 0.661108980000 0.420231490000 0.747954320000 1.000000000000 H11 H 0.979017700000 0.714632060000 1.125579670000 1.000000000000 #END data_mol2_opt_9-QR-9-2876-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.7725 _cell_length_b 5.4579 _cell_length_c 16.3388 _cell_angle_alpha 90.0 _cell_angle_beta 48.592200000000005 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.474396450000 0.745134500000 0.808894960000 1.000000000000 C2 C 0.413477970000 0.905333570000 0.896800120000 1.000000000000 C3 C 0.334581450000 -0.411917010000 0.603101200000 1.000000000000 C4 C 0.447939750000 0.561975070000 0.779777060000 1.000000000000 C5 C 0.246765700000 -0.398560190000 0.671099240000 1.000000000000 C6 C 0.327585150000 0.879359190000 0.953708550000 1.000000000000 C7 C 0.094265650000 0.480132520000 1.020253180000 1.000000000000 C8 C 0.059930260000 0.308226380000 0.999356390000 1.000000000000 C9 C 0.376301160000 -0.240608740000 0.618777230000 1.000000000000 C10 C 0.328701550000 0.345006740000 0.810357620000 1.000000000000 C11 C 0.111533030000 -0.194022200000 0.825633710000 1.000000000000 C12 C 0.359054700000 0.529248640000 0.837049920000 1.000000000000 C13 C 0.202423550000 -0.216756230000 0.752698330000 1.000000000000 C14 C 0.241054370000 0.319594290000 0.868499520000 1.000000000000 C15 C 0.297760990000 0.690689660000 0.925599020000 1.000000000000 C16 C 0.185292830000 0.492937430000 0.956232580000 1.000000000000 C17 C 0.112876610000 0.133260930000 0.913055000000 1.000000000000 C18 C 0.203052650000 0.134480660000 0.846907480000 1.000000000000 C19 C 0.249875210000 -0.050837460000 0.762637660000 1.000000000000 N1 N 0.336739010000 -0.068476270000 0.694220970000 1.000000000000 N2 N 0.068543850000 -0.029010880000 0.901878210000 1.000000000000 N3 N 0.213113360000 0.669469730000 0.982790290000 1.000000000000 H1 H 0.542079420000 0.769422470000 0.765064900000 1.000000000000 H2 H 0.435798310000 1.049272610000 0.918523070000 1.000000000000 H3 H 0.371393310000 -0.548446290000 0.539271410000 1.000000000000 H4 H 0.494048770000 0.439215070000 0.712820010000 1.000000000000 H5 H 0.210771730000 -0.525167450000 0.663351420000 1.000000000000 H6 H 0.279982030000 0.998944560000 1.020921660000 1.000000000000 H7 H 0.055391710000 0.613759070000 1.084968910000 1.000000000000 H8 H -0.008488250000 0.294388230000 1.046233680000 1.000000000000 H9 H 0.445792730000 -0.246165810000 0.566387930000 1.000000000000 H10 H 0.373414350000 0.220914720000 0.744063160000 1.000000000000 H11 H 0.075136870000 -0.320654390000 0.818146350000 1.000000000000 #END data_mol2_opt_14-QR-14-7009-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.7051 _cell_length_b 18.752 _cell_length_c 23.7573 _cell_angle_alpha 90.0 _cell_angle_beta 124.27300000000001 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.370887380000 0.031566870000 0.623937580000 1.000000000000 C2 C 0.749198160000 0.017971870000 0.690247410000 1.000000000000 C3 C -1.136732420000 -0.297629450000 0.339035010000 1.000000000000 C4 C 0.142526850000 -0.023635930000 0.580326850000 1.000000000000 C5 C -0.932946960000 -0.359959270000 0.372159430000 1.000000000000 C6 C 0.891427370000 -0.050313480000 0.711590290000 1.000000000000 C7 C 0.764777880000 -0.300110420000 0.675315940000 1.000000000000 C8 C 0.567826920000 -0.359150600000 0.637467740000 1.000000000000 C9 C -0.954500510000 -0.233113080000 0.374306110000 1.000000000000 C10 C 0.057779370000 -0.153812520000 0.558083680000 1.000000000000 C11 C -0.329559080000 -0.419749600000 0.476012530000 1.000000000000 C12 C 0.280352340000 -0.095463370000 0.600728120000 1.000000000000 C13 C -0.555147400000 -0.357043580000 0.439145880000 1.000000000000 C14 C 0.203626090000 -0.223361020000 0.580139920000 1.000000000000 C15 C 0.661544530000 -0.109079540000 0.667525090000 1.000000000000 C16 C 0.592113050000 -0.230537180000 0.648513250000 1.000000000000 C17 C 0.181780880000 -0.354447580000 0.569536120000 1.000000000000 C18 C -0.005615790000 -0.287639920000 0.539752120000 1.000000000000 C19 C -0.393663390000 -0.289375380000 0.470945110000 1.000000000000 N1 N -0.602014640000 -0.228576210000 0.436915180000 1.000000000000 N2 N 0.019821770000 -0.419068390000 0.537754180000 1.000000000000 N3 N 0.808254410000 -0.175542460000 0.689803470000 1.000000000000 H1 H 0.264730000000 0.086119070000 0.608213440000 1.000000000000 H2 H 0.925302700000 0.062470430000 0.724003450000 1.000000000000 H3 H -1.427652320000 -0.297212260000 0.287562640000 1.000000000000 H4 H -0.146248760000 -0.013647400000 0.529702340000 1.000000000000 H5 H -1.056643890000 -0.411437960000 0.347821850000 1.000000000000 H6 H 1.178407080000 -0.062024250000 0.761804530000 1.000000000000 H7 H 1.056138560000 -0.302564600000 0.726668180000 1.000000000000 H8 H 0.690520470000 -0.412310310000 0.656386670000 1.000000000000 H9 H -1.107593370000 -0.182780010000 0.349543540000 1.000000000000 H10 H -0.230188420000 -0.145118960000 0.507542160000 1.000000000000 H11 H -0.452582160000 -0.471540940000 0.451797440000 1.000000000000 #END data_mol2_opt_33-QR-33-801-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.4407 _cell_length_b 3.8343 _cell_length_c 21.4136 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.283097100000 0.696061090000 0.722076300000 1.000000000000 C2 C 0.352347910000 0.650081220000 0.683085760000 1.000000000000 C3 C 0.308478550000 1.602236880000 1.084689540000 1.000000000000 C4 C 0.291081840000 0.842746350000 0.780028810000 1.000000000000 C5 C 0.389144150000 1.682596620000 1.093112140000 1.000000000000 C6 C 0.427980170000 0.751222740000 0.702729490000 1.000000000000 C7 C 0.604603340000 1.244816410000 0.853583460000 1.000000000000 C8 C 0.620602280000 1.394325870000 0.909425790000 1.000000000000 C9 C 0.285807810000 1.444183720000 1.027910540000 1.000000000000 C10 C 0.380217510000 1.103455380000 0.860954100000 1.000000000000 C11 C 0.529598860000 1.681670350000 1.051401660000 1.000000000000 C12 C 0.368826610000 0.951513480000 0.802101870000 1.000000000000 C13 C 0.445296380000 1.605114160000 1.045361580000 1.000000000000 C14 C 0.457449830000 1.206828180000 0.880720120000 1.000000000000 C15 C 0.438532600000 0.904943010000 0.762788510000 1.000000000000 C16 C 0.523201600000 1.146491940000 0.837085020000 1.000000000000 C17 C 0.557220260000 1.459405550000 0.953979670000 1.000000000000 C18 C 0.475637380000 1.368241350000 0.940966070000 1.000000000000 C19 C 0.416948090000 1.445179210000 0.989390850000 1.000000000000 N1 N 0.336774200000 1.368517170000 0.982366540000 1.000000000000 N2 N 0.583078520000 1.613445460000 1.008413750000 1.000000000000 N3 N 0.513440490000 1.001964580000 0.780862060000 1.000000000000 H1 H 0.223832600000 0.613858490000 0.705465970000 1.000000000000 H2 H 0.344681950000 0.533406470000 0.637334940000 1.000000000000 H3 H 0.263135110000 1.656752580000 1.120048290000 1.000000000000 H4 H 0.238530650000 0.878625660000 0.809991080000 1.000000000000 H5 H 0.410580270000 1.804442970000 1.135792490000 1.000000000000 H6 H 0.481607350000 0.718933900000 0.673917510000 1.000000000000 H7 H 0.651586480000 1.193721560000 0.819345830000 1.000000000000 H8 H 0.681395710000 1.471492990000 0.923099510000 1.000000000000 H9 H 0.222428100000 1.376943740000 1.019742810000 1.000000000000 H10 H 0.328812530000 1.141660280000 0.891509380000 1.000000000000 H11 H 0.551391750000 1.804054540000 1.094151790000 1.000000000000 #END data_mol2_opt_14-QR-14-2189-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.6622 _cell_length_b 15.7305 _cell_length_c 23.9388 _cell_angle_alpha 90.0 _cell_angle_beta 101.4232 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.689554580000 0.698888070000 0.085316720000 1.000000000000 C2 C 0.620009230000 0.614231860000 0.065062740000 1.000000000000 C3 C 1.812383100000 0.816073980000 0.423152190000 1.000000000000 C4 C 0.870788600000 0.713691780000 0.140165950000 1.000000000000 C5 C 1.897609920000 0.738619180000 0.448923960000 1.000000000000 C6 C 0.732541810000 0.546253110000 0.099922620000 1.000000000000 C7 C 1.315507480000 0.428783040000 0.277503140000 1.000000000000 C8 C 1.498421900000 0.434716210000 0.332257720000 1.000000000000 C9 C 1.620293570000 0.816463140000 0.366017860000 1.000000000000 C10 C 1.179457840000 0.656295080000 0.234173800000 1.000000000000 C11 C 1.871278560000 0.581608160000 0.442094930000 1.000000000000 C12 C 0.992401810000 0.644552270000 0.177726480000 1.000000000000 C13 C 1.791330120000 0.663636010000 0.417705890000 1.000000000000 C14 C 1.294340190000 0.586756360000 0.269520010000 1.000000000000 C15 C 0.922063010000 0.559314450000 0.157275730000 1.000000000000 C16 C 1.207643980000 0.503780290000 0.244219760000 1.000000000000 C17 C 1.590453990000 0.515674950000 0.358946040000 1.000000000000 C18 C 1.491753290000 0.592233850000 0.328787560000 1.000000000000 C19 C 1.597876070000 0.670024950000 0.360048490000 1.000000000000 N1 N 1.517175840000 0.747538020000 0.335665720000 1.000000000000 N2 N 1.777080840000 0.511177180000 0.414632180000 1.000000000000 N3 N 1.029555660000 0.491441430000 0.190540780000 1.000000000000 H1 H 0.597700340000 0.751676250000 0.056886150000 1.000000000000 H2 H 0.476071480000 0.603908030000 0.021459790000 1.000000000000 H3 H 1.888226000000 0.875366840000 0.445424880000 1.000000000000 H4 H 0.924778960000 0.778079970000 0.155880030000 1.000000000000 H5 H 2.045017980000 0.733928160000 0.492850480000 1.000000000000 H6 H 0.682825730000 0.481240080000 0.085502600000 1.000000000000 H7 H 1.243717030000 0.368293630000 0.256612840000 1.000000000000 H8 H 1.583548940000 0.379234180000 0.358362610000 1.000000000000 H9 H 1.548283120000 0.876713000000 0.344342300000 1.000000000000 H10 H 1.236127470000 0.719768630000 0.250688210000 1.000000000000 H11 H 2.019272140000 0.576586540000 0.486167470000 1.000000000000 #END data_mol2_opt_14-QR-14-4691-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.6857 _cell_length_b 23.3925 _cell_length_c 14.981 _cell_angle_alpha 90.0 _cell_angle_beta 15.214799999999999 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.453616980000 0.074898370000 0.951500420000 1.000000000000 C2 C 0.248636580000 0.104352780000 1.081178520000 1.000000000000 C3 C 1.406804040000 -0.247018830000 -0.052164330000 1.000000000000 C4 C 0.599540410000 0.023158540000 0.793177630000 1.000000000000 C5 C 1.316719160000 -0.260215660000 -0.053223000000 1.000000000000 C6 C 0.193646810000 0.081579620000 1.050230230000 1.000000000000 C7 C 0.351914060000 -0.064270690000 0.684876620000 1.000000000000 C8 C 0.482630040000 -0.114699130000 0.532724780000 1.000000000000 C9 C 1.281749440000 -0.195300380000 0.101981100000 1.000000000000 C10 C 0.692378670000 -0.054680760000 0.595549240000 1.000000000000 C11 C 1.003638480000 -0.233456470000 0.104797750000 1.000000000000 C12 C 0.548314640000 -0.001908870000 0.755935630000 1.000000000000 C13 C 1.105894810000 -0.222096290000 0.097575020000 1.000000000000 C14 C 0.636127070000 -0.077668550000 0.563999440000 1.000000000000 C15 C 0.341696670000 0.027796600000 0.886770130000 1.000000000000 C16 C 0.423040460000 -0.043868200000 0.706027500000 1.000000000000 C17 C 0.695541820000 -0.149472240000 0.388095740000 1.000000000000 C18 C 0.775355460000 -0.132145730000 0.400647870000 1.000000000000 C19 C 0.991300590000 -0.170682310000 0.247563360000 1.000000000000 N1 N 1.084432610000 -0.158755870000 0.244944620000 1.000000000000 N2 N 0.809184180000 -0.199354820000 0.241972650000 1.000000000000 N3 N 0.283665070000 0.006463930000 0.859752460000 1.000000000000 H1 H 0.493412360000 0.093818440000 0.979116390000 1.000000000000 H2 H 0.135463610000 0.145297660000 1.205660390000 1.000000000000 H3 H 1.568129220000 -0.274977740000 -0.164806700000 1.000000000000 H4 H 0.756172810000 0.000477400000 0.693660350000 1.000000000000 H5 H 1.404375380000 -0.299408130000 -0.167667500000 1.000000000000 H6 H 0.038624340000 0.103168250000 1.146860580000 1.000000000000 H7 H 0.190882420000 -0.037424100000 0.795357120000 1.000000000000 H8 H 0.433566950000 -0.131125640000 0.512757170000 1.000000000000 H9 H 1.348037060000 -0.183566370000 0.107423620000 1.000000000000 H10 H 0.849043710000 -0.077967040000 0.494673610000 1.000000000000 H11 H 1.091074090000 -0.272735000000 -0.009839230000 1.000000000000 #END data_mol2_opt_14-QR-14-5747-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.3848 _cell_length_b 6.8864 _cell_length_c 16.4792 _cell_angle_alpha 90.0 _cell_angle_beta 114.92470000000002 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.040622530000 0.887200930000 0.276016830000 1.000000000000 C2 C -0.031491740000 0.888591480000 0.183267590000 1.000000000000 C3 C 0.739660280000 0.864559230000 0.471564800000 1.000000000000 C4 C 0.152385130000 0.883052140000 0.303347260000 1.000000000000 C5 C 0.759560420000 0.863903790000 0.396333740000 1.000000000000 C6 C 0.009389510000 0.885771020000 0.119860830000 1.000000000000 C7 C 0.306965820000 0.872888470000 0.035725190000 1.000000000000 C8 C 0.415301310000 0.869883470000 0.053803130000 1.000000000000 C9 C 0.629046130000 0.866979090000 0.459552450000 1.000000000000 C10 C 0.311772880000 0.876190200000 0.263805740000 1.000000000000 C11 C 0.685334440000 0.864834020000 0.230985200000 1.000000000000 C12 C 0.198053550000 0.880134780000 0.239316380000 1.000000000000 C13 C 0.669940230000 0.865679990000 0.311295700000 1.000000000000 C14 C 0.353060030000 0.873732640000 0.198885440000 1.000000000000 C15 C 0.125320870000 0.881475880000 0.145915980000 1.000000000000 C16 C 0.271794920000 0.875219160000 0.106790230000 1.000000000000 C17 C 0.498539530000 0.868705400000 0.144103030000 1.000000000000 C18 C 0.469906390000 0.870202940000 0.217460890000 1.000000000000 C19 C 0.560666980000 0.868231270000 0.305434460000 1.000000000000 N1 N 0.543468950000 0.868754610000 0.381026540000 1.000000000000 N2 N 0.604703610000 0.866108930000 0.151506730000 1.000000000000 N3 N 0.163180810000 0.878883890000 0.082276670000 1.000000000000 H1 H 0.006248860000 0.889502220000 0.324960220000 1.000000000000 H2 H -0.119767770000 0.891936660000 0.163049800000 1.000000000000 H3 H 0.805841510000 0.863214220000 0.538283060000 1.000000000000 H4 H 0.207838740000 0.882009420000 0.373958750000 1.000000000000 H5 H 0.842881090000 0.861969730000 0.400983520000 1.000000000000 H6 H -0.043803860000 0.886729610000 0.048877760000 1.000000000000 H7 H 0.242947250000 0.873892550000 -0.031948100000 1.000000000000 H8 H 0.444225950000 0.868271510000 0.001556380000 1.000000000000 H9 H 0.610387250000 0.867437040000 0.517715760000 1.000000000000 H10 H 0.368423530000 0.875121330000 0.333636710000 1.000000000000 H11 H 0.768819160000 0.862946380000 0.235322870000 1.000000000000 #END data_mol2_opt_14-QR-14-3544-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.3405 _cell_length_b 20.8254 _cell_length_c 25.0439 _cell_angle_alpha 90.0 _cell_angle_beta 37.0515 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.540978930000 0.062706670000 0.937563000000 1.000000000000 C2 C 0.749515660000 0.049957900000 0.857326000000 1.000000000000 C3 C 1.338993250000 0.391470820000 1.011494460000 1.000000000000 C4 C 0.685280270000 0.116338600000 0.945372670000 1.000000000000 C5 C 1.683454940000 0.424566290000 0.932926480000 1.000000000000 C6 C 1.097167140000 0.090927430000 0.786690110000 1.000000000000 C7 C 2.109793120000 0.279522840000 0.650538010000 1.000000000000 C8 C 2.281155440000 0.334149270000 0.649866180000 1.000000000000 C9 C 1.139648150000 0.333695180000 1.018514570000 1.000000000000 C10 C 1.205594520000 0.215737610000 0.877967400000 1.000000000000 C11 C 2.177355850000 0.431893310000 0.780487910000 1.000000000000 C12 C 1.046098670000 0.160145950000 0.873292000000 1.000000000000 C13 C 1.822163420000 0.399850280000 0.863398090000 1.000000000000 C14 C 1.559441350000 0.257437840000 0.805808810000 1.000000000000 C15 C 1.255971400000 0.147235400000 0.792501300000 1.000000000000 C16 C 1.745132520000 0.239408200000 0.727781450000 1.000000000000 C17 C 2.106323530000 0.353857650000 0.725816990000 1.000000000000 C18 C 1.748513050000 0.316579430000 0.804117780000 1.000000000000 C19 C 1.601002830000 0.341037030000 0.876354340000 1.000000000000 N1 N 1.261286660000 0.309321080000 0.954806860000 1.000000000000 N2 N 2.314619560000 0.410475980000 0.714917470000 1.000000000000 N3 N 1.597475040000 0.186625470000 0.722178000000 1.000000000000 H1 H 0.266207870000 0.029531140000 0.992580630000 1.000000000000 H2 H 0.629951240000 0.007205490000 0.852535280000 1.000000000000 H3 H 1.221016560000 0.408565320000 1.066748020000 1.000000000000 H4 H 0.527695420000 0.126354890000 1.006367910000 1.000000000000 H5 H 1.851348050000 0.469360110000 0.923229430000 1.000000000000 H6 H 1.261351180000 0.082267280000 0.724929930000 1.000000000000 H7 H 2.236988350000 0.263859300000 0.593913190000 1.000000000000 H8 H 2.555771370000 0.365368980000 0.592576300000 1.000000000000 H9 H 0.866259010000 0.306274090000 1.079801580000 1.000000000000 H10 H 1.053792370000 0.226646650000 0.937977600000 1.000000000000 H11 H 2.346758930000 0.476877950000 0.770458890000 1.000000000000 #END data_mol2_opt_14-QR-14-978-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9857 _cell_length_b 17.6164 _cell_length_c 19.2185 _cell_angle_alpha 90.0 _cell_angle_beta 87.009 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.939261050000 0.345111340000 0.538507010000 1.000000000000 C2 C 0.781331110000 0.403134110000 0.500435850000 1.000000000000 C3 C 1.233333180000 -0.104665480000 0.384622660000 1.000000000000 C4 C 0.978628130000 0.273777790000 0.511049870000 1.000000000000 C5 C 1.101256660000 -0.104414750000 0.320031540000 1.000000000000 C6 C 0.666150290000 0.388758200000 0.435881820000 1.000000000000 C7 C 0.495438850000 0.223978090000 0.246116390000 1.000000000000 C8 C 0.520534940000 0.156304290000 0.213081450000 1.000000000000 C9 C 1.217916890000 -0.036681740000 0.423251120000 1.000000000000 C10 C 0.896849980000 0.184630060000 0.413518130000 1.000000000000 C11 C 0.816471420000 -0.033455980000 0.228840830000 1.000000000000 C12 C 0.862138180000 0.256645390000 0.443970400000 1.000000000000 C13 C 0.957597750000 -0.037185740000 0.295236620000 1.000000000000 C14 C 0.779589380000 0.170297570000 0.347607010000 1.000000000000 C15 C 0.703010320000 0.315135640000 0.405689240000 1.000000000000 C16 C 0.623088010000 0.233666660000 0.313974760000 1.000000000000 C17 C 0.674358510000 0.092086230000 0.244475500000 1.000000000000 C18 C 0.804610200000 0.097424430000 0.311331600000 1.000000000000 C19 C 0.953053070000 0.029021270000 0.337848600000 1.000000000000 N1 N 1.085511570000 0.027090800000 0.401557170000 1.000000000000 N2 N 0.681563730000 0.027473750000 0.204366970000 1.000000000000 N3 N 0.587823820000 0.302619190000 0.342237680000 1.000000000000 H1 H 1.028403780000 0.357897250000 0.589538780000 1.000000000000 H2 H 0.752721510000 0.459263430000 0.523133320000 1.000000000000 H3 H 1.346183360000 -0.154948900000 0.405859530000 1.000000000000 H4 H 1.098878500000 0.229277740000 0.539792570000 1.000000000000 H5 H 1.105053180000 -0.154925420000 0.287672890000 1.000000000000 H6 H 0.545089220000 0.431964970000 0.405895080000 1.000000000000 H7 H 0.380371120000 0.273092050000 0.223280630000 1.000000000000 H8 H 0.426795270000 0.147368720000 0.161848150000 1.000000000000 H9 H 1.320005840000 -0.034934470000 0.474614140000 1.000000000000 H10 H 1.015684720000 0.139541430000 0.441164250000 1.000000000000 H11 H 0.819794190000 -0.084008630000 0.196171700000 1.000000000000 #END data_mol2_opt_33-QR-33-777-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.8373 _cell_length_b 20.77 _cell_length_c 3.7278 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.041338490000 0.127123690000 0.438830700000 1.000000000000 C2 C 0.031379930000 0.192177270000 0.329126760000 1.000000000000 C3 C -0.306358410000 -0.153372330000 0.340723420000 1.000000000000 C4 C -0.016790710000 0.084272480000 0.417466500000 1.000000000000 C5 C -0.367155700000 -0.121229590000 0.202751320000 1.000000000000 C6 C -0.036273450000 0.213058680000 0.200713320000 1.000000000000 C7 C -0.290099580000 0.177030760000 -0.115578860000 1.000000000000 C8 C -0.351629490000 0.139593700000 -0.152105060000 1.000000000000 C9 C -0.239548720000 -0.118298850000 0.389911690000 1.000000000000 C10 C -0.149261290000 0.062229240000 0.257230720000 1.000000000000 C11 C -0.421486100000 -0.019525760000 -0.026243420000 1.000000000000 C12 C -0.088055220000 0.104203510000 0.284996690000 1.000000000000 C13 C -0.360485430000 -0.055399240000 0.116911460000 1.000000000000 C14 C -0.218098100000 0.083726730000 0.125395060000 1.000000000000 C15 C -0.098015440000 0.169748110000 0.174698180000 1.000000000000 C16 C -0.221503700000 0.150871570000 0.022695680000 1.000000000000 C17 C -0.350640920000 0.072794000000 -0.054246630000 1.000000000000 C18 C -0.285076380000 0.043829210000 0.084948680000 1.000000000000 C19 C -0.290683960000 -0.023745920000 0.175277600000 1.000000000000 N1 N -0.231484560000 -0.056773350000 0.312285920000 1.000000000000 N2 N -0.417393230000 0.041201590000 -0.107890740000 1.000000000000 N3 N -0.163765040000 0.191527470000 0.047510650000 1.000000000000 H1 H 0.095461630000 0.111742020000 0.539610510000 1.000000000000 H2 H 0.078163880000 0.225338130000 0.348175820000 1.000000000000 H3 H -0.308818170000 -0.203930250000 0.410730570000 1.000000000000 H4 H -0.009576910000 0.034598750000 0.500592340000 1.000000000000 H5 H -0.420264150000 -0.145455760000 0.158530140000 1.000000000000 H6 H -0.045245110000 0.262324880000 0.115609220000 1.000000000000 H7 H -0.289729520000 0.227516620000 -0.188036920000 1.000000000000 H8 H -0.404103790000 0.158005670000 -0.255973490000 1.000000000000 H9 H -0.190357370000 -0.142278600000 0.498838180000 1.000000000000 H10 H -0.143344080000 0.012628150000 0.338300640000 1.000000000000 H11 H -0.474895660000 -0.043643980000 -0.071175050000 1.000000000000 #END data_mol2_opt_33-QR-33-790-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.7176 _cell_length_b 21.1309 _cell_length_c 4.0933 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.666988910000 0.078516600000 0.862901910000 1.000000000000 C2 C 0.585869840000 0.056185580000 0.965431140000 1.000000000000 C3 C 0.733912050000 0.413237520000 -0.267377580000 1.000000000000 C4 C 0.673649350000 0.132612050000 0.680746850000 1.000000000000 C5 C 0.653230610000 0.436524990000 -0.313733270000 1.000000000000 C6 C 0.513232530000 0.088252640000 0.884072210000 1.000000000000 C7 C 0.370525150000 0.258695680000 0.368942330000 1.000000000000 C8 C 0.368415860000 0.312738250000 0.192350510000 1.000000000000 C9 C 0.742631780000 0.356850240000 -0.086868030000 1.000000000000 C10 C 0.602859220000 0.222970560000 0.405855910000 1.000000000000 C11 C 0.498288700000 0.425356530000 -0.221167860000 1.000000000000 C12 C 0.599465620000 0.167315590000 0.591386430000 1.000000000000 C13 C 0.583316660000 0.403633460000 -0.180947570000 1.000000000000 C14 C 0.528610670000 0.255573030000 0.324092780000 1.000000000000 C15 C 0.517796190000 0.144758080000 0.694732480000 1.000000000000 C16 C 0.449893630000 0.228278880000 0.441695060000 1.000000000000 C17 C 0.444935500000 0.341440270000 0.071678570000 1.000000000000 C18 C 0.525382590000 0.313969250000 0.133053730000 1.000000000000 C19 C 0.598074650000 0.346934270000 -0.001343790000 1.000000000000 N1 N 0.678609640000 0.325000330000 0.040509910000 1.000000000000 N2 N 0.432340380000 0.396215070000 -0.102683660000 1.000000000000 N3 N 0.445500350000 0.175296310000 0.618552720000 1.000000000000 H1 H 0.723594350000 0.052286390000 0.930443590000 1.000000000000 H2 H 0.582010970000 0.013236550000 1.109644400000 1.000000000000 H3 H 0.789547350000 0.436853310000 -0.364795330000 1.000000000000 H4 H 0.735302820000 0.149909300000 0.601818650000 1.000000000000 H5 H 0.642162630000 0.479729200000 -0.450633120000 1.000000000000 H6 H 0.450768980000 0.072206760000 0.959154200000 1.000000000000 H7 H 0.313492990000 0.236335070000 0.462202700000 1.000000000000 H8 H 0.309488040000 0.336749510000 0.134040390000 1.000000000000 H9 H 0.805626190000 0.337096300000 -0.045796810000 1.000000000000 H10 H 0.663487660000 0.241033100000 0.324814730000 1.000000000000 H11 H 0.486872310000 0.468709040000 -0.358321800000 1.000000000000 #END data_mol2_opt_33-QR-33-2609-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.9103 _cell_length_b 18.9633 _cell_length_c 3.627 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.624334790000 0.029026210000 0.003924570000 1.000000000000 C2 C 0.692197940000 0.017140660000 -0.102131200000 1.000000000000 C3 C 0.341924300000 -0.302840550000 0.320356030000 1.000000000000 C4 C 0.581236940000 -0.026525180000 0.049665300000 1.000000000000 C5 C 0.377099610000 -0.363651380000 0.249535650000 1.000000000000 C6 C 0.715571340000 -0.049821430000 -0.160282080000 1.000000000000 C7 C 0.684569540000 -0.297446620000 -0.196827850000 1.000000000000 C8 C 0.647389930000 -0.356659940000 -0.158946460000 1.000000000000 C9 C 0.376377000000 -0.238273760000 0.286861870000 1.000000000000 C10 C 0.561681210000 -0.155647610000 0.035615930000 1.000000000000 C11 C 0.484280810000 -0.420301970000 0.070432390000 1.000000000000 C12 C 0.603731920000 -0.097008960000 -0.008151750000 1.000000000000 C13 C 0.445274280000 -0.359208000000 0.147678540000 1.000000000000 C14 C 0.585796440000 -0.223842790000 -0.023272310000 1.000000000000 C15 C 0.672094110000 -0.108903780000 -0.115086550000 1.000000000000 C16 C 0.655618600000 -0.229337710000 -0.130661510000 1.000000000000 C17 C 0.578061300000 -0.353599870000 -0.052303230000 1.000000000000 C18 C 0.546162230000 -0.288289850000 0.016147110000 1.000000000000 C19 C 0.476112390000 -0.291608770000 0.120815670000 1.000000000000 N1 N 0.440052400000 -0.232331080000 0.192387840000 1.000000000000 N2 N 0.547175300000 -0.418187250000 -0.024731300000 1.000000000000 N3 N 0.696372790000 -0.174044140000 -0.173761690000 1.000000000000 H1 H 0.607012810000 0.082552130000 0.048374190000 1.000000000000 H2 H 0.725512990000 0.061887420000 -0.136782650000 1.000000000000 H3 H 0.289479580000 -0.303628850000 0.399385710000 1.000000000000 H4 H 0.529434440000 -0.017837180000 0.130566260000 1.000000000000 H5 H 0.353490080000 -0.415081060000 0.270217520000 1.000000000000 H6 H 0.766996610000 -0.060220450000 -0.241171450000 1.000000000000 H7 H 0.736949350000 -0.298672410000 -0.276913680000 1.000000000000 H8 H 0.667913350000 -0.408738130000 -0.206684270000 1.000000000000 H9 H 0.350000020000 -0.189120440000 0.340755440000 1.000000000000 H10 H 0.509992890000 -0.148237170000 0.115980080000 1.000000000000 H11 H 0.460801360000 -0.472037940000 0.090929300000 1.000000000000 #END data_mol2_opt_19-QR-19-4981-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.7788 _cell_length_b 14.698 _cell_length_c 24.1894 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.501523530000 0.141637060000 0.424685680000 1.000000000000 C2 C 0.514115150000 0.060312600000 0.392839990000 1.000000000000 C3 C 1.206811720000 0.171525430000 0.758605140000 1.000000000000 C4 C 0.618118900000 0.142120310000 0.478259280000 1.000000000000 C5 C 1.323638490000 0.085390110000 0.770909350000 1.000000000000 C6 C 0.642512400000 -0.018683620000 0.415101250000 1.000000000000 C7 C 1.137823500000 -0.186525780000 0.563351090000 1.000000000000 C8 C 1.262608740000 -0.195000400000 0.615476790000 1.000000000000 C9 C 1.070605650000 0.187043910000 0.705221390000 1.000000000000 C10 C 0.876865950000 0.058171200000 0.557469970000 1.000000000000 C11 C 1.419462020000 -0.073607400000 0.740597980000 1.000000000000 C12 C 0.753793980000 0.061221760000 0.502869740000 1.000000000000 C13 C 1.303166370000 0.016870260000 0.730282070000 1.000000000000 C14 C 1.008245720000 -0.022516540000 0.579945790000 1.000000000000 C15 C 0.766218970000 -0.020651840000 0.470751800000 1.000000000000 C16 C 1.007422850000 -0.100795090000 0.543636650000 1.000000000000 C17 C 1.268851740000 -0.119122090000 0.652774410000 1.000000000000 C18 C 1.143460010000 -0.032683140000 0.636225820000 1.000000000000 C19 C 1.161685900000 0.038684290000 0.677322310000 1.000000000000 N1 N 1.047984320000 0.124504960000 0.666326770000 1.000000000000 N2 N 1.404064080000 -0.138488750000 0.704179300000 1.000000000000 N3 N 0.891051020000 -0.099102840000 0.491536240000 1.000000000000 H1 H 0.398682150000 0.203345730000 0.406125960000 1.000000000000 H2 H 0.420495380000 0.061412770000 0.350470850000 1.000000000000 H3 H 1.217178620000 0.226342020000 0.788474340000 1.000000000000 H4 H 0.609330490000 0.203895170000 0.502769650000 1.000000000000 H5 H 1.431319580000 0.068952660000 0.811283760000 1.000000000000 H6 H 0.654765350000 -0.081443830000 0.391706340000 1.000000000000 H7 H 1.131057240000 -0.242960220000 0.534594670000 1.000000000000 H8 H 1.362934510000 -0.258798970000 0.631446540000 1.000000000000 H9 H 0.975627000000 0.254465880000 0.694127940000 1.000000000000 H10 H 0.870642060000 0.118797910000 0.582589580000 1.000000000000 H11 H 1.527823270000 -0.090417360000 0.781058250000 1.000000000000 #END data_mol2_opt_2-QR-2-5208-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.2145 _cell_length_b 12.8432 _cell_length_c 7.5231 _cell_angle_alpha 44.5613 _cell_angle_beta 96.539 _cell_angle_gamma 92.9325 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.447702610000 0.826404620000 0.373580280000 1.000000000000 C2 C 0.532538310000 0.853611090000 0.499517970000 1.000000000000 C3 C -0.144314630000 0.185016320000 1.092010520000 1.000000000000 C4 C 0.354548480000 0.721488200000 0.499485630000 1.000000000000 C5 C -0.135172230000 0.123947940000 1.334745190000 1.000000000000 C6 C 0.522649210000 0.775641010000 0.748050980000 1.000000000000 C7 C 0.325899880000 0.412175370000 1.515698260000 1.000000000000 C8 C 0.237862060000 0.306569850000 1.660468430000 1.000000000000 C9 C -0.056213540000 0.295906160000 0.926732350000 1.000000000000 C10 C 0.247372160000 0.529755530000 0.895442270000 1.000000000000 C11 C -0.025151900000 0.114657920000 1.656830740000 1.000000000000 C12 C 0.341211090000 0.638117230000 0.758315480000 1.000000000000 C13 C -0.039486820000 0.173797610000 1.408080940000 1.000000000000 C14 C 0.237497380000 0.450755010000 1.148712230000 1.000000000000 C15 C 0.426754900000 0.665600110000 0.884961970000 1.000000000000 C16 C 0.329137220000 0.487951530000 1.256487080000 1.000000000000 C17 C 0.145142530000 0.266521440000 1.561023900000 1.000000000000 C18 C 0.142966980000 0.336207760000 1.307513940000 1.000000000000 C19 C 0.045543770000 0.286611870000 1.228218110000 1.000000000000 N1 N 0.034259550000 0.344967620000 0.989365350000 1.000000000000 N2 N 0.062033290000 0.157758690000 1.731115940000 1.000000000000 N3 N 0.419170050000 0.590797550000 1.128650180000 1.000000000000 H1 H 0.457454180000 0.889610050000 0.176660900000 1.000000000000 H2 H 0.605645920000 0.937242020000 0.396276030000 1.000000000000 H3 H -0.216221390000 0.150263130000 1.027082490000 1.000000000000 H4 H 0.289529120000 0.700205700000 0.404585010000 1.000000000000 H5 H -0.200070970000 0.038029040000 1.471388800000 1.000000000000 H6 H 0.586082080000 0.794311950000 0.848040740000 1.000000000000 H7 H 0.396595990000 0.443970870000 1.587253310000 1.000000000000 H8 H 0.233072100000 0.247699750000 1.856468580000 1.000000000000 H9 H -0.060735980000 0.346524580000 0.733248010000 1.000000000000 H10 H 0.181692270000 0.506790660000 0.804835110000 1.000000000000 H11 H -0.090097160000 0.028426910000 1.794606250000 1.000000000000 #END data_mol2_opt_14-QR-14-1315-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.3705 _cell_length_b 3.9546 _cell_length_c 35.8921 _cell_angle_alpha 90.0 _cell_angle_beta 109.06520000000002 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.259319490000 0.192846680000 0.748853650000 1.000000000000 C2 C 0.127865050000 0.041620360000 0.734176860000 1.000000000000 C3 C 0.817792940000 0.234738470000 0.619825020000 1.000000000000 C4 C 0.344738580000 0.190855220000 0.726746070000 1.000000000000 C5 C 0.751196460000 0.073968030000 0.584909330000 1.000000000000 C6 C 0.084523120000 -0.108215870000 0.697811370000 1.000000000000 C7 C 0.152260520000 -0.430801580000 0.578423870000 1.000000000000 C8 C 0.226186850000 -0.448051300000 0.553658230000 1.000000000000 C9 C 0.749072990000 0.264284560000 0.647656540000 1.000000000000 C10 C 0.386648860000 0.029200400000 0.664932420000 1.000000000000 C11 C 0.544677780000 -0.222518630000 0.542820370000 1.000000000000 C12 C 0.303200480000 0.037459230000 0.688733090000 1.000000000000 C13 C 0.618680130000 -0.053311930000 0.578353890000 1.000000000000 C14 C 0.341865590000 -0.123300830000 0.627832420000 1.000000000000 C15 C 0.170783020000 -0.114868230000 0.673991160000 1.000000000000 C16 C 0.206437500000 -0.268938640000 0.616103660000 1.000000000000 C17 C 0.360691380000 -0.306433590000 0.564085020000 1.000000000000 C18 C 0.420737540000 -0.144194010000 0.600787730000 1.000000000000 C19 C 0.556880510000 -0.011842450000 0.608157250000 1.000000000000 N1 N 0.625244940000 0.148230660000 0.642425120000 1.000000000000 N2 N 0.422510480000 -0.343476420000 0.535800100000 1.000000000000 N3 N 0.125616620000 -0.263458980000 0.638409670000 1.000000000000 H1 H 0.291319530000 0.309965640000 0.777746210000 1.000000000000 H2 H 0.061775660000 0.046041520000 0.752162540000 1.000000000000 H3 H 0.919663930000 0.336537890000 0.626184770000 1.000000000000 H4 H 0.445090840000 0.305761320000 0.737755460000 1.000000000000 H5 H 0.798499840000 0.042726760000 0.562253220000 1.000000000000 H6 H -0.015045350000 -0.225015230000 0.685997480000 1.000000000000 H7 H 0.050599620000 -0.536010180000 0.571083610000 1.000000000000 H8 H 0.187874740000 -0.568282700000 0.525042030000 1.000000000000 H9 H 0.798923340000 0.389984670000 0.675621720000 1.000000000000 H10 H 0.486815120000 0.141961820000 0.675288550000 1.000000000000 H11 H 0.591732370000 -0.254388920000 0.519991380000 1.000000000000 #END data_mol2_opt_14-QR-14-7099-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.1386 _cell_length_b 4.009 _cell_length_c 63.7538 _cell_angle_alpha 90.0 _cell_angle_beta 160.6165 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.027768170000 0.748727720000 0.382473340000 1.000000000000 C2 C -0.214379450000 0.871992240000 0.329561090000 1.000000000000 C3 C 1.287732070000 1.022677010000 0.762996240000 1.000000000000 C4 C 0.223270660000 0.801446730000 0.442580930000 1.000000000000 C5 C 1.198424680000 1.197626540000 0.758604260000 1.000000000000 C6 C -0.256213000000 1.045043300000 0.337742140000 1.000000000000 C7 C 0.021768870000 1.512693950000 0.468254080000 1.000000000000 C8 C 0.197945210000 1.579698170000 0.524912570000 1.000000000000 C9 C 1.118024670000 0.941889130000 0.706373660000 1.000000000000 C10 C 0.380709130000 1.040448110000 0.513525670000 1.000000000000 C11 C 0.841062310000 1.469799190000 0.690984400000 1.000000000000 C12 C 0.187007100000 0.980348970000 0.452996800000 1.000000000000 C13 C 0.944310380000 1.288218000000 0.698542060000 1.000000000000 C14 C 0.336977310000 1.216467660000 0.521613550000 1.000000000000 C15 C -0.056975860000 1.104463050000 0.399659200000 1.000000000000 C16 C 0.083373340000 1.329794410000 0.464329630000 1.000000000000 C17 C 0.451361000000 1.471449160000 0.582820770000 1.000000000000 C18 C 0.525648300000 1.291071330000 0.582555060000 1.000000000000 C19 C 0.785917830000 1.195748940000 0.643734260000 1.000000000000 N1 N 0.879496750000 1.022741120000 0.649523650000 1.000000000000 N2 N 0.607929050000 1.557925850000 0.636393550000 1.000000000000 N3 N -0.103343800000 1.274869600000 0.406308430000 1.000000000000 H1 H 0.056192330000 0.612367030000 0.374772480000 1.000000000000 H2 H -0.366696110000 0.827418680000 0.282341560000 1.000000000000 H3 H 1.481470270000 0.947717570000 0.808089460000 1.000000000000 H4 H 0.408367230000 0.708089050000 0.483134510000 1.000000000000 H5 H 1.319475260000 1.267743800000 0.800428900000 1.000000000000 H6 H -0.438787750000 1.141379470000 0.298229990000 1.000000000000 H7 H -0.170409590000 1.592128640000 0.424049610000 1.000000000000 H8 H 0.156794560000 1.716844810000 0.529301700000 1.000000000000 H9 H 1.182634170000 0.803682490000 0.708162960000 1.000000000000 H10 H 0.566231590000 0.949848100000 0.554520430000 1.000000000000 H11 H 0.961838970000 1.540644720000 0.732829850000 1.000000000000 #END data_mol2_opt_9-QR-9-765-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.0836 _cell_length_b 3.9232 _cell_length_c 16.3397 _cell_angle_alpha 90.0 _cell_angle_beta 62.339800000000004 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.086563790000 1.069600890000 0.785696540000 1.000000000000 C2 C 0.051801270000 0.936708150000 0.876601010000 1.000000000000 C3 C 0.440135800000 2.052009630000 0.598549410000 1.000000000000 C4 C 0.143117130000 1.225703470000 0.759725780000 1.000000000000 C5 C 0.452258080000 2.043234760000 0.672779040000 1.000000000000 C6 C 0.074170030000 0.962443900000 0.939566360000 1.000000000000 C7 C 0.228480300000 1.309556610000 1.025177360000 1.000000000000 C8 C 0.283660330000 1.455459970000 1.008140000000 1.000000000000 C9 C 0.383537530000 1.906980480000 0.609692820000 1.000000000000 C10 C 0.225633570000 1.414077110000 0.800136870000 1.000000000000 C11 C 0.418185780000 1.875438080000 0.835227400000 1.000000000000 C12 C 0.167965640000 1.257183200000 0.823334120000 1.000000000000 C13 C 0.408293770000 1.891758460000 0.755982180000 1.000000000000 C14 C 0.248303260000 1.439057030000 0.864540860000 1.000000000000 C15 C 0.132892490000 1.123312090000 0.914885090000 1.000000000000 C16 C 0.208801500000 1.295078460000 0.954759920000 1.000000000000 C17 C 0.324273510000 1.600563230000 0.919649630000 1.000000000000 C18 C 0.307800150000 1.596452590000 0.847115560000 1.000000000000 C19 C 0.352251770000 1.750969060000 0.761053920000 1.000000000000 N1 N 0.341499850000 1.763431230000 0.686496180000 1.000000000000 N2 N 0.378660420000 1.738307960000 0.913056410000 1.000000000000 N3 N 0.153736290000 1.144876990000 0.978037060000 1.000000000000 H1 H 0.067856960000 1.046083000000 0.737067340000 1.000000000000 H2 H 0.007107390000 0.813926620000 0.895755970000 1.000000000000 H3 H 0.472497140000 2.165705080000 0.533251300000 1.000000000000 H4 H 0.169870320000 1.327529500000 0.690518070000 1.000000000000 H5 H 0.494987040000 2.150651050000 0.668732400000 1.000000000000 H6 H 0.048584070000 0.863354720000 1.009158960000 1.000000000000 H7 H 0.197213560000 1.198613000000 1.091471950000 1.000000000000 H8 H 0.299730260000 1.469711270000 1.059905040000 1.000000000000 H9 H 0.372464080000 1.909821950000 0.552301020000 1.000000000000 H10 H 0.253022440000 1.517058300000 0.731705100000 1.000000000000 H11 H 0.461014290000 1.982841420000 0.831481780000 1.000000000000 #END data_mol2_opt_14-QR-14-3934-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.7155 _cell_length_b 20.6991 _cell_length_c 21.3174 _cell_angle_alpha 90.0 _cell_angle_beta 55.95450000000001 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.636463160000 0.377007720000 0.539729860000 1.000000000000 C2 C 0.585726860000 0.310743620000 0.528517470000 1.000000000000 C3 C 1.486029850000 0.662999280000 0.197105000000 1.000000000000 C4 C 0.775312970000 0.420713620000 0.482365800000 1.000000000000 C5 C 1.549078800000 0.630272660000 0.135652220000 1.000000000000 C6 C 0.674584980000 0.289531870000 0.460400560000 1.000000000000 C7 C 1.123630450000 0.326439360000 0.207034890000 1.000000000000 C8 C 1.260096220000 0.364604490000 0.146176530000 1.000000000000 C9 C 1.344980030000 0.627256360000 0.263284420000 1.000000000000 C10 C 1.013093940000 0.443277700000 0.350197000000 1.000000000000 C11 C 1.531520580000 0.526693810000 0.079333120000 1.000000000000 C12 C 0.870808710000 0.400470550000 0.410653810000 1.000000000000 C13 C 1.471393370000 0.563213900000 0.141064110000 1.000000000000 C14 C 1.102424370000 0.421429550000 0.280888370000 1.000000000000 C15 C 0.819699080000 0.333707810000 0.399429640000 1.000000000000 C16 C 1.039449830000 0.353036310000 0.276191770000 1.000000000000 C17 C 1.325801720000 0.432638040000 0.148452010000 1.000000000000 C18 C 1.250670850000 0.462110500000 0.214621530000 1.000000000000 C19 C 1.328823130000 0.530950620000 0.210304480000 1.000000000000 N1 N 1.269343180000 0.564580580000 0.270174470000 1.000000000000 N2 N 1.463745340000 0.464841450000 0.082260240000 1.000000000000 N3 N 0.904311860000 0.311576970000 0.333202350000 1.000000000000 H1 H 0.564000370000 0.392628690000 0.594198560000 1.000000000000 H2 H 0.475251950000 0.276918680000 0.574711490000 1.000000000000 H3 H 1.541584210000 0.714501040000 0.195612890000 1.000000000000 H4 H 0.814612030000 0.471311070000 0.490537060000 1.000000000000 H5 H 1.657677470000 0.654965340000 0.082973560000 1.000000000000 H6 H 0.638538810000 0.239350790000 0.450477760000 1.000000000000 H7 H 1.072032990000 0.275018580000 0.206434040000 1.000000000000 H8 H 1.325696440000 0.345882320000 0.093306150000 1.000000000000 H9 H 1.292147070000 0.651673730000 0.312965860000 1.000000000000 H10 H 1.054357020000 0.493801430000 0.357069510000 1.000000000000 H11 H 1.640380220000 0.551275360000 0.026351630000 1.000000000000 #END data_mol2_opt_14-QR-14-3917-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.2335 _cell_length_b 32.4147 _cell_length_c 11.5587 _cell_angle_alpha 90.0 _cell_angle_beta 16.0368 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.037093500000 0.002974700000 0.238223560000 1.000000000000 C2 C 0.094447610000 -0.009926390000 0.058863580000 1.000000000000 C3 C -1.097671220000 -0.142650490000 1.984185150000 1.000000000000 C4 C -0.148353610000 -0.021779190000 0.518198720000 1.000000000000 C5 C -1.194741850000 -0.177976000000 2.033012320000 1.000000000000 C6 C -0.034347370000 -0.047192880000 0.162613420000 1.000000000000 C7 C -0.656864780000 -0.173490550000 0.909362990000 1.000000000000 C8 C -0.841700280000 -0.200822750000 1.178981070000 1.000000000000 C9 C -0.904846470000 -0.112198380000 1.710038190000 1.000000000000 C10 C -0.477297450000 -0.087298640000 0.918170590000 1.000000000000 C11 C -1.192532310000 -0.218179230000 1.848453770000 1.000000000000 C12 C -0.286397640000 -0.060805750000 0.633787580000 1.000000000000 C13 C -1.099163750000 -0.182348470000 1.810367530000 1.000000000000 C14 C -0.607438220000 -0.125310940000 1.022295270000 1.000000000000 C15 C -0.228536830000 -0.073756380000 0.452992450000 1.000000000000 C16 C -0.532982710000 -0.135047670000 0.820446120000 1.000000000000 C17 C -0.920628740000 -0.192435930000 1.385117450000 1.000000000000 C18 C -0.808007380000 -0.155120860000 1.313560950000 1.000000000000 C19 C -0.903600140000 -0.149962170000 1.539344910000 1.000000000000 N1 N -0.811305500000 -0.115348000000 1.497335950000 1.000000000000 N2 N -1.109451570000 -0.223230680000 1.648642110000 1.000000000000 N3 N -0.351722050000 -0.110168620000 0.548987220000 1.000000000000 H1 H 0.141769370000 0.032628760000 0.151056370000 1.000000000000 H2 H 0.242132810000 0.010147900000 -0.162373180000 1.000000000000 H3 H -1.165164940000 -0.137905570000 2.148698680000 1.000000000000 H4 H -0.192982300000 -0.012134910000 0.656069170000 1.000000000000 H5 H -1.343695590000 -0.202601810000 2.239650010000 1.000000000000 H6 H 0.005789790000 -0.057694440000 0.030395250000 1.000000000000 H7 H -0.594576420000 -0.179264010000 0.750681160000 1.000000000000 H8 H -0.938114780000 -0.230073710000 1.251671820000 1.000000000000 H9 H -0.824004590000 -0.083838150000 1.664378150000 1.000000000000 H10 H -0.524742440000 -0.078335290000 1.058997660000 1.000000000000 H11 H -1.341954340000 -0.242981950000 2.055411840000 1.000000000000 #END data_mol2_opt_14-QR-14-4252-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8228 _cell_length_b 11.0442 _cell_length_c 34.7213 _cell_angle_alpha 90.0 _cell_angle_beta 111.2096 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.301671880000 0.726292130000 0.495938870000 1.000000000000 C2 C 0.283910030000 0.847414060000 0.509074460000 1.000000000000 C3 C 0.261514760000 0.110706120000 0.642034170000 1.000000000000 C4 C 0.294984340000 0.630998750000 0.520869400000 1.000000000000 C5 C 0.233979200000 0.157317130000 0.677500260000 1.000000000000 C6 C 0.259977780000 0.870833720000 0.546754340000 1.000000000000 C7 C 0.194415890000 0.741670030000 0.674096740000 1.000000000000 C8 C 0.183224180000 0.655969700000 0.701429860000 1.000000000000 C9 C 0.276298180000 0.193097690000 0.611688080000 1.000000000000 C10 C 0.261600050000 0.557431650000 0.586932980000 1.000000000000 C11 C 0.193817220000 0.337461560000 0.718143550000 1.000000000000 C12 C 0.270023240000 0.651760650000 0.560305150000 1.000000000000 C13 C 0.221694140000 0.283848420000 0.682108610000 1.000000000000 C14 C 0.236388080000 0.581782360000 0.625293650000 1.000000000000 C15 C 0.252274460000 0.773807300000 0.573503130000 1.000000000000 C16 C 0.220588710000 0.708413220000 0.635289880000 1.000000000000 C17 C 0.197425470000 0.529461470000 0.692721310000 1.000000000000 C18 C 0.224571540000 0.490084140000 0.655158030000 1.000000000000 C19 C 0.237951880000 0.360472910000 0.649788760000 1.000000000000 N1 N 0.265289010000 0.311796160000 0.615044480000 1.000000000000 N2 N 0.182416020000 0.453661390000 0.723470110000 1.000000000000 N3 N 0.228464400000 0.799400220000 0.610302230000 1.000000000000 H1 H 0.320501170000 0.710069950000 0.465956650000 1.000000000000 H2 H 0.289508350000 0.921594420000 0.488846210000 1.000000000000 H3 H 0.271932800000 0.014155430000 0.637114980000 1.000000000000 H4 H 0.308359420000 0.538422960000 0.511041110000 1.000000000000 H5 H 0.221620000000 0.098747630000 0.702073080000 1.000000000000 H6 H 0.246165760000 0.962216020000 0.557444970000 1.000000000000 H7 H 0.183885520000 0.837556700000 0.680097190000 1.000000000000 H8 H 0.163138300000 0.678398440000 0.730915550000 1.000000000000 H9 H 0.298372370000 0.159218440000 0.583243460000 1.000000000000 H10 H 0.274517410000 0.464686990000 0.577785880000 1.000000000000 H11 H 0.181231920000 0.279031340000 0.742884630000 1.000000000000 #END data_mol2_opt_15-QR-15-8145-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 62.5342 _cell_length_b 3.8945 _cell_length_c 81.8084 _cell_angle_alpha 90.0 _cell_angle_beta 171.9183 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,+y,1/2-z 4 +x,-y,1/2+z 5 1/2-x,1/2-y,-z 6 1/2+x,1/2+y,+z 7 1/2-x,1/2+y,1/2-z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.382039780000 1.266018510000 0.882317860000 1.000000000000 C2 C 0.272000460000 1.162756830000 0.787271390000 1.000000000000 C3 C 0.274342450000 0.935570230000 0.903072900000 1.000000000000 C4 C 0.358082580000 1.206486510000 0.880474530000 1.000000000000 C5 C 0.136776800000 0.771626570000 0.800507960000 1.000000000000 C6 C 0.140581120000 1.002604140000 0.692540760000 1.000000000000 C7 C -0.185050070000 0.546826880000 0.486831900000 1.000000000000 C8 C -0.221913790000 0.471438570000 0.474570400000 1.000000000000 C9 C 0.322478140000 1.025885800000 0.923650740000 1.000000000000 C10 C 0.192875710000 0.972868570000 0.777354210000 1.000000000000 C11 C -0.092992440000 0.532447270000 0.613327690000 1.000000000000 C12 C 0.222678550000 1.040224650000 0.783394880000 1.000000000000 C13 C 0.050357010000 0.701040920000 0.720990660000 1.000000000000 C14 C 0.058820590000 0.808824830000 0.680657430000 1.000000000000 C15 C 0.111913560000 0.936449080000 0.687701280000 1.000000000000 C16 C -0.044531150000 0.716349330000 0.589389560000 1.000000000000 C17 C -0.122639370000 0.557910340000 0.562998280000 1.000000000000 C18 C 0.017421180000 0.726199410000 0.666178660000 1.000000000000 C19 C 0.107963700000 0.801498330000 0.749028490000 1.000000000000 N1 N 0.244439730000 0.963478900000 0.851157810000 1.000000000000 N2 N -0.175804180000 0.463764530000 0.537909310000 1.000000000000 N3 N -0.017973560000 0.778692670000 0.593697500000 1.000000000000 H1 H 0.485239750000 1.392427900000 0.956371290000 1.000000000000 H2 H 0.293226880000 1.212291020000 0.790493390000 1.000000000000 H3 H 0.344674790000 0.995246990000 0.966790290000 1.000000000000 H4 H 0.441527460000 1.284492380000 0.952663150000 1.000000000000 H5 H 0.093156450000 0.695355790000 0.779362690000 1.000000000000 H6 H 0.055113070000 0.921626670000 0.619134760000 1.000000000000 H7 H -0.258409780000 0.483566430000 0.421115720000 1.000000000000 H8 H -0.327051300000 0.343401670000 0.398218990000 1.000000000000 H9 H 0.430807120000 1.156176050000 1.003977780000 1.000000000000 H10 H 0.274284050000 1.048155330000 0.848157710000 1.000000000000 H11 H -0.137215350000 0.455333450000 0.591743890000 1.000000000000 #END data_mol2_opt_2-QR-2-7820-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.297 _cell_length_b 7.4981 _cell_length_c 16.8022 _cell_angle_alpha 52.541 _cell_angle_beta 146.94 _cell_angle_gamma 130.3165 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.275522500000 0.649013910000 0.825358950000 1.000000000000 C2 C 0.387445000000 0.887086870000 0.852517000000 1.000000000000 C3 C -0.958420520000 0.132415510000 0.185681060000 1.000000000000 C4 C 0.077435490000 0.576285630000 0.721229300000 1.000000000000 C5 C -1.010728960000 0.323748450000 0.123699730000 1.000000000000 C6 C 0.299460080000 1.047262010000 0.775332000000 1.000000000000 C7 C -0.261211520000 1.253164450000 0.414018090000 1.000000000000 C8 C -0.455077350000 1.204443190000 0.307996030000 1.000000000000 C9 C -0.759065790000 0.165520430000 0.297761250000 1.000000000000 C10 C -0.221699190000 0.672498350000 0.530675150000 1.000000000000 C11 C -0.910358070000 0.746845170000 0.114049390000 1.000000000000 C12 C -0.019420880000 0.737947770000 0.638569810000 1.000000000000 C13 C -0.865212510000 0.542549200000 0.173802300000 1.000000000000 C14 C -0.310770170000 0.836640830000 0.452042400000 1.000000000000 C15 C 0.093495930000 0.977675330000 0.666070660000 1.000000000000 C16 C -0.181998620000 1.073217730000 0.489419310000 1.000000000000 C17 C -0.587854310000 0.972510790000 0.267348960000 1.000000000000 C18 C -0.520044240000 0.786354340000 0.337340790000 1.000000000000 C19 C -0.667007430000 0.559988670000 0.287694370000 1.000000000000 N1 N -0.619549960000 0.367651770000 0.347012190000 1.000000000000 N2 N -0.780049000000 0.951171840000 0.157684530000 1.000000000000 N3 N 0.010966310000 1.138561980000 0.591914700000 1.000000000000 H1 H 0.348576870000 0.525458060000 0.887926070000 1.000000000000 H2 H 0.544191490000 0.941061260000 0.935470630000 1.000000000000 H3 H -1.065043300000 -0.039169660000 0.150823690000 1.000000000000 H4 H -0.008781980000 0.395033290000 0.699947310000 1.000000000000 H5 H -1.161822310000 0.309993900000 0.036949200000 1.000000000000 H6 H 0.381475000000 1.229400500000 0.794007460000 1.000000000000 H7 H -0.158721080000 1.427044520000 0.446191490000 1.000000000000 H8 H -0.518923540000 1.336723780000 0.249185730000 1.000000000000 H9 H -0.712641810000 0.017630750000 0.349252660000 1.000000000000 H10 H -0.310267670000 0.493209680000 0.507686890000 1.000000000000 H11 H -1.061820380000 0.733898510000 0.026928000000 1.000000000000 #END data_mol2_opt_14-QR-14-3852-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8076 _cell_length_b 16.1169 _cell_length_c 24.8434 _cell_angle_alpha 90.0 _cell_angle_beta 117.07420000000002 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.250955940000 0.336127850000 0.432419510000 1.000000000000 C2 C 0.417823760000 0.417088160000 0.445765600000 1.000000000000 C3 C -1.681241990000 0.207688290000 0.095009160000 1.000000000000 C4 C -0.060357700000 0.319314520000 0.377361230000 1.000000000000 C5 C -1.771006710000 0.279300360000 0.061400620000 1.000000000000 C6 C 0.270657490000 0.479457970000 0.403955960000 1.000000000000 C7 C -0.628144260000 0.581054050000 0.210937970000 1.000000000000 C8 C -0.932182660000 0.572485110000 0.154960830000 1.000000000000 C9 C -1.368896250000 0.210502780000 0.154147130000 1.000000000000 C10 C -0.539347930000 0.368582140000 0.275613840000 1.000000000000 C11 C -1.629967830000 0.427785310000 0.054428690000 1.000000000000 C12 C -0.221523320000 0.382627360000 0.332651510000 1.000000000000 C13 C -1.550569660000 0.351751480000 0.086961380000 1.000000000000 C14 C -0.687837430000 0.432352520000 0.233085180000 1.000000000000 C15 C -0.053243830000 0.464154220000 0.346161370000 1.000000000000 C16 C -0.494559550000 0.512021910000 0.251824160000 1.000000000000 C17 C -1.131430150000 0.494599600000 0.134532820000 1.000000000000 C18 C -1.016540450000 0.424001060000 0.172466820000 1.000000000000 C19 C -1.239214710000 0.348920080000 0.147149680000 1.000000000000 N1 N -1.157147770000 0.277184180000 0.179341360000 1.000000000000 N2 N -1.433347270000 0.495770920000 0.076577290000 1.000000000000 N3 N -0.191622470000 0.526494360000 0.305978270000 1.000000000000 H1 H 0.372723690000 0.287764800000 0.466282880000 1.000000000000 H2 H 0.664395030000 0.429085360000 0.489653130000 1.000000000000 H3 H -1.842384940000 0.150536990000 0.077301810000 1.000000000000 H4 H -0.188943800000 0.257716900000 0.366884840000 1.000000000000 H5 H -2.008321760000 0.281289850000 0.015559600000 1.000000000000 H6 H 0.392549900000 0.541576620000 0.413044300000 1.000000000000 H7 H -0.474009040000 0.639290420000 0.227166570000 1.000000000000 H8 H -1.038974140000 0.623451340000 0.123144900000 1.000000000000 H9 H -1.290259750000 0.154902530000 0.181999330000 1.000000000000 H10 H -0.671705660000 0.307802240000 0.264226960000 1.000000000000 H11 H -1.867821700000 0.430072550000 0.008396670000 1.000000000000 #END data_mol2_opt_14-QR-14-2287-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.1616 _cell_length_b 14.9407 _cell_length_c 15.5931 _cell_angle_alpha 90.0 _cell_angle_beta 104.7467 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.217318290000 0.087221670000 0.340465410000 1.000000000000 C2 C 0.117145510000 0.111255590000 0.250825930000 1.000000000000 C3 C 1.403287820000 -0.228661570000 0.496332430000 1.000000000000 C4 C 0.407835070000 0.036069430000 0.361373490000 1.000000000000 C5 C 1.462387830000 -0.246772940000 0.418930570000 1.000000000000 C6 C 0.209044340000 0.083759550000 0.184056920000 1.000000000000 C7 C 0.764379060000 -0.070848520000 0.080705150000 1.000000000000 C8 C 0.952329120000 -0.120987630000 0.092502100000 1.000000000000 C9 C 1.208957080000 -0.176991910000 0.490782510000 1.000000000000 C10 C 0.703574670000 -0.046103840000 0.311612540000 1.000000000000 C11 C 1.380889360000 -0.230112720000 0.255856790000 1.000000000000 C12 C 0.508507900000 0.006211200000 0.293686350000 1.000000000000 C13 C 1.328446530000 -0.213476350000 0.338148980000 1.000000000000 C14 C 0.796907760000 -0.073821180000 0.243305530000 1.000000000000 C15 C 0.407392480000 0.030443710000 0.203421040000 1.000000000000 C16 C 0.680076410000 -0.045367260000 0.154870530000 1.000000000000 C17 C 1.073477200000 -0.150453700000 0.179018920000 1.000000000000 C18 C 0.999732110000 -0.128115120000 0.255079690000 1.000000000000 C19 C 1.134688290000 -0.161693300000 0.338757540000 1.000000000000 N1 N 1.080268620000 -0.144864790000 0.416359630000 1.000000000000 N2 N 1.261112620000 -0.200616180000 0.180152800000 1.000000000000 N3 N 0.494054970000 0.004432640000 0.136605670000 1.000000000000 H1 H 0.141375030000 0.109820660000 0.392175910000 1.000000000000 H2 H -0.033721550000 0.151839240000 0.235702050000 1.000000000000 H3 H 1.500947850000 -0.252820520000 0.559956210000 1.000000000000 H4 H 0.485104030000 0.017518340000 0.429585910000 1.000000000000 H5 H 1.610078590000 -0.286232700000 0.418650050000 1.000000000000 H6 H 0.135918100000 0.101171800000 0.115331130000 1.000000000000 H7 H 0.670708090000 -0.047947760000 0.015969410000 1.000000000000 H8 H 1.019906540000 -0.141126300000 0.037801260000 1.000000000000 H9 H 1.157327360000 -0.161466920000 0.550813710000 1.000000000000 H10 H 0.783232280000 -0.065316800000 0.378962780000 1.000000000000 H11 H 1.529003120000 -0.269666960000 0.255252950000 1.000000000000 #END data_mol2_opt_14-QR-14-7286-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.1088 _cell_length_b 16.1082 _cell_length_c 21.0793 _cell_angle_alpha 90.0 _cell_angle_beta 88.6731 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.828845970000 0.968117000000 0.380919580000 1.000000000000 C2 C 0.753114490000 0.975146020000 0.315615190000 1.000000000000 C3 C 0.181752510000 1.315805640000 0.660896090000 1.000000000000 C4 C 0.718322250000 1.026144280000 0.423684630000 1.000000000000 C5 C 0.003268890000 1.373213350000 0.628370470000 1.000000000000 C6 C 0.569051680000 1.039840600000 0.294404120000 1.000000000000 C7 C -0.033559550000 1.287034720000 0.329538750000 1.000000000000 C8 C -0.158764090000 1.347988760000 0.366825400000 1.000000000000 C9 C 0.323253440000 1.249933490000 0.626023750000 1.000000000000 C10 C 0.406441780000 1.155289750000 0.445273490000 1.000000000000 C11 C -0.212443830000 1.421656850000 0.526103930000 1.000000000000 C12 C 0.525858310000 1.094360450000 0.403409790000 1.000000000000 C13 C -0.031028290000 1.364164960000 0.562364910000 1.000000000000 C14 C 0.218262040000 1.221053620000 0.423428090000 1.000000000000 C15 C 0.449847570000 1.101379540000 0.337614630000 1.000000000000 C16 C 0.157644640000 1.221689090000 0.356059520000 1.000000000000 C17 C -0.105136110000 1.349626390000 0.433826210000 1.000000000000 C18 C 0.081790610000 1.287407260000 0.463167300000 1.000000000000 C19 C 0.120434160000 1.295522090000 0.530933170000 1.000000000000 N1 N 0.295695510000 1.239701110000 0.564340910000 1.000000000000 N2 N -0.248740540000 1.415339150000 0.465214470000 1.000000000000 N3 N 0.269615540000 1.164180150000 0.315506980000 1.000000000000 H1 H 0.975047720000 0.916306850000 0.396560470000 1.000000000000 H2 H 0.843030770000 0.928491730000 0.282526710000 1.000000000000 H3 H 0.214893460000 1.320190150000 0.711602200000 1.000000000000 H4 H 0.775114640000 1.021150180000 0.473547220000 1.000000000000 H5 H -0.111878730000 1.425444580000 0.652428200000 1.000000000000 H6 H 0.508193220000 1.046551730000 0.244943110000 1.000000000000 H7 H -0.071420320000 1.284707440000 0.278903560000 1.000000000000 H8 H -0.304152320000 1.398012940000 0.348135770000 1.000000000000 H9 H 0.466301870000 1.203420070000 0.650310460000 1.000000000000 H10 H 0.459898890000 1.151543870000 0.495057140000 1.000000000000 H11 H -0.328523750000 1.474167880000 0.550050500000 1.000000000000 #END data_mol2_opt_15-QR-15-2326-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.5191 _cell_length_b 10.5361 _cell_length_c 47.0173 _cell_angle_alpha 90.0 _cell_angle_beta 26.3085 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,+y,1/2-z 4 +x,-y,1/2+z 5 1/2-x,1/2-y,-z 6 1/2+x,1/2+y,+z 7 1/2-x,1/2+y,1/2-z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.240425860000 0.665153180000 0.342109750000 1.000000000000 C2 C 0.321032150000 0.789432850000 0.329918190000 1.000000000000 C3 C -0.666936300000 0.226420620000 0.666769190000 1.000000000000 C4 C 0.095123150000 0.599168100000 0.395090690000 1.000000000000 C5 C -0.708267040000 0.302170610000 0.699901050000 1.000000000000 C6 C 0.255077430000 0.845127100000 0.370783450000 1.000000000000 C7 C -0.160110160000 0.840324720000 0.557935570000 1.000000000000 C8 C -0.303576300000 0.785815360000 0.611951160000 1.000000000000 C9 C -0.518575050000 0.274869240000 0.609602320000 1.000000000000 C10 C -0.126236940000 0.590573620000 0.493706320000 1.000000000000 C11 C -0.638221230000 0.506282520000 0.707932100000 1.000000000000 C12 C 0.022520300000 0.654017000000 0.438769610000 1.000000000000 C13 C -0.602338320000 0.423620560000 0.675820380000 1.000000000000 C14 C -0.193402170000 0.647887270000 0.535304540000 1.000000000000 C15 C 0.103906100000 0.779189080000 0.426420520000 1.000000000000 C16 C -0.100103100000 0.774348430000 0.517878910000 1.000000000000 C17 C -0.400254770000 0.660775540000 0.631049930000 1.000000000000 C18 C -0.348031220000 0.590028800000 0.593787840000 1.000000000000 C19 C -0.454781390000 0.464964560000 0.617597790000 1.000000000000 N1 N -0.416989820000 0.387938380000 0.585830140000 1.000000000000 N2 N -0.543168810000 0.618710760000 0.687090670000 1.000000000000 N3 N 0.041861730000 0.836144250000 0.465723430000 1.000000000000 H1 H 0.295112140000 0.623079120000 0.309029910000 1.000000000000 H2 H 0.435995410000 0.840073590000 0.287677660000 1.000000000000 H3 H -0.744375190000 0.132443640000 0.683386950000 1.000000000000 H4 H 0.032976980000 0.504382960000 0.404679950000 1.000000000000 H5 H -0.820755440000 0.270451570000 0.744244190000 1.000000000000 H6 H 0.314107860000 0.939587200000 0.362538920000 1.000000000000 H7 H -0.085510470000 0.934578130000 0.542737920000 1.000000000000 H8 H -0.352037540000 0.833384830000 0.643112690000 1.000000000000 H9 H -0.482043350000 0.217319150000 0.582169930000 1.000000000000 H10 H -0.190163500000 0.496258600000 0.504183480000 1.000000000000 H11 H -0.751042350000 0.474864830000 0.752465990000 1.000000000000 #END data_mol2_opt_14-QR-14-1604-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.3104 _cell_length_b 8.9897 _cell_length_c 21.4492 _cell_angle_alpha 90.0 _cell_angle_beta 158.3625 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.531707550000 0.822902550000 0.328759380000 1.000000000000 C2 C 0.443782950000 0.797652630000 0.196559080000 1.000000000000 C3 C 0.080133370000 1.401664780000 0.227189860000 1.000000000000 C4 C 0.452450450000 0.917586900000 0.304922040000 1.000000000000 C5 C -0.082975570000 1.455881960000 0.065161320000 1.000000000000 C6 C 0.278916060000 0.867342480000 0.043632300000 1.000000000000 C7 C -0.223014700000 1.193816160000 -0.328357020000 1.000000000000 C8 C -0.315983150000 1.288922750000 -0.368324730000 1.000000000000 C9 C 0.187359220000 1.301932750000 0.280877780000 1.000000000000 C10 C 0.193859300000 1.089850500000 0.116544910000 1.000000000000 C11 C -0.303192830000 1.462827590000 -0.208410920000 1.000000000000 C12 C 0.280811760000 0.992122610000 0.147416310000 1.000000000000 C13 C -0.136055930000 1.410357580000 -0.039610590000 1.000000000000 C14 C 0.025521760000 1.160412840000 -0.039752200000 1.000000000000 C15 C 0.192431150000 0.966625280000 0.014383760000 1.000000000000 C16 C -0.050417320000 1.126204700000 -0.164235970000 1.000000000000 C17 C -0.245864590000 1.325639440000 -0.248856350000 1.000000000000 C18 C -0.076326110000 1.263593430000 -0.084595270000 1.000000000000 C19 C -0.019039600000 1.308934270000 0.025209380000 1.000000000000 N1 N 0.141611110000 1.257165210000 0.186080220000 1.000000000000 N2 N -0.356315660000 1.423448690000 -0.308432120000 1.000000000000 N3 N 0.030591880000 1.033449960000 -0.136934420000 1.000000000000 H1 H 0.662237550000 0.766388760000 0.448755390000 1.000000000000 H2 H 0.508897620000 0.722185870000 0.218064590000 1.000000000000 H3 H 0.126638860000 1.433471620000 0.312291920000 1.000000000000 H4 H 0.518728880000 0.937318990000 0.405174450000 1.000000000000 H5 H -0.171869970000 1.533126010000 0.016088700000 1.000000000000 H6 H 0.209315980000 0.849957080000 -0.058922620000 1.000000000000 H7 H -0.273686900000 1.164689450000 -0.416769150000 1.000000000000 H8 H -0.446550580000 1.341451170000 -0.491178440000 1.000000000000 H9 H 0.317356250000 1.256969950000 0.408469870000 1.000000000000 H10 H 0.257284050000 1.111087060000 0.214422940000 1.000000000000 H11 H -0.392884050000 1.540343930000 -0.258227120000 1.000000000000 #END data_mol2_opt_14-QR-14-3175-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.0283 _cell_length_b 14.4901 _cell_length_c 23.5045 _cell_angle_alpha 90.0 _cell_angle_beta 101.8099 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.673630650000 0.744313810000 0.395616920000 1.000000000000 C2 C 0.802970700000 0.835957730000 0.398865020000 1.000000000000 C3 C -0.062998600000 0.488404030000 0.671674870000 1.000000000000 C4 C 0.559509970000 0.706855240000 0.441529150000 1.000000000000 C5 C -0.026235780000 0.553928150000 0.714732170000 1.000000000000 C6 C 0.815735490000 0.888185620000 0.447788600000 1.000000000000 C7 C 0.626884990000 0.929536900000 0.638600410000 1.000000000000 C8 C 0.520655740000 0.900979950000 0.686650670000 1.000000000000 C9 C 0.041892960000 0.511644310000 0.619882290000 1.000000000000 C10 C 0.454351760000 0.724032970000 0.541321210000 1.000000000000 C11 C 0.157608760000 0.711147230000 0.748576970000 1.000000000000 C12 C 0.568539990000 0.759109530000 0.493191650000 1.000000000000 C13 C 0.112834000000 0.640588430000 0.705595890000 1.000000000000 C14 C 0.467252320000 0.777641520000 0.591069640000 1.000000000000 C15 C 0.698983910000 0.851399130000 0.496412010000 1.000000000000 C16 C 0.604258670000 0.869705670000 0.589327520000 1.000000000000 C17 C 0.382653920000 0.810371080000 0.690150710000 1.000000000000 C18 C 0.353796300000 0.747624270000 0.643330640000 1.000000000000 C19 C 0.211908190000 0.658162060000 0.651796130000 1.000000000000 N1 N 0.172650980000 0.591997080000 0.609983180000 1.000000000000 N2 N 0.285365310000 0.791737460000 0.741689000000 1.000000000000 N3 N 0.714286910000 0.904202870000 0.543860210000 1.000000000000 H1 H 0.666131260000 0.704326070000 0.356393070000 1.000000000000 H2 H 0.892022520000 0.864322030000 0.361996610000 1.000000000000 H3 H -0.168444130000 0.420869780000 0.676717640000 1.000000000000 H4 H 0.460516240000 0.637028000000 0.439337520000 1.000000000000 H5 H -0.101926660000 0.540367440000 0.755674410000 1.000000000000 H6 H 0.913081950000 0.958088210000 0.451311420000 1.000000000000 H7 H 0.731597220000 0.997639840000 0.635123160000 1.000000000000 H8 H 0.534351430000 0.944651650000 0.724437310000 1.000000000000 H9 H 0.016512460000 0.461332960000 0.584920000000 1.000000000000 H10 H 0.354873220000 0.654774740000 0.540086700000 1.000000000000 H11 H 0.081918350000 0.697857710000 0.789733860000 1.000000000000 #END data_mol2_opt_29-QR-29-733-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.5928 _cell_length_b 3.6281 _cell_length_c 22.7 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.760496300000 0.252460030000 0.479458170000 1.000000000000 C2 C 0.822991250000 0.153717630000 0.519368920000 1.000000000000 C3 C 0.841079230000 0.626740440000 0.113772910000 1.000000000000 C4 C 0.777253390000 0.309919640000 0.421135090000 1.000000000000 C5 C 0.922125730000 0.568536500000 0.105742850000 1.000000000000 C6 C 0.900762110000 0.114557220000 0.500263660000 1.000000000000 C7 C 1.098446360000 0.137167160000 0.349689110000 1.000000000000 C8 C 1.122815660000 0.183821180000 0.293350300000 1.000000000000 C9 C 0.809962810000 0.585793110000 0.171140030000 1.000000000000 C10 C 0.877750840000 0.326668110000 0.340319760000 1.000000000000 C11 C 1.054601350000 0.408250070000 0.148906130000 1.000000000000 C12 C 0.857485370000 0.271541760000 0.399580350000 1.000000000000 C13 C 0.970327100000 0.471503110000 0.154449360000 1.000000000000 C14 C 0.957126530000 0.285646060000 0.321030840000 1.000000000000 C15 C 0.920380230000 0.172188460000 0.439832260000 1.000000000000 C16 C 1.015448940000 0.185112660000 0.365644230000 1.000000000000 C17 C 1.066980920000 0.282724870000 0.247754820000 1.000000000000 C18 C 0.984330980000 0.335709690000 0.260307970000 1.000000000000 C19 C 0.933722570000 0.435875930000 0.210935940000 1.000000000000 N1 N 0.853375740000 0.495272070000 0.217566360000 1.000000000000 N2 N 1.100886750000 0.319012180000 0.192831120000 1.000000000000 N3 N 0.997196020000 0.131692330000 0.422282780000 1.000000000000 H1 H 0.699369830000 0.281790470000 0.495654530000 1.000000000000 H2 H 0.808415990000 0.109374650000 0.565391780000 1.000000000000 H3 H 0.801665280000 0.701799820000 0.077691170000 1.000000000000 H4 H 0.729886550000 0.385195500000 0.390464520000 1.000000000000 H5 H 0.949859780000 0.595835360000 0.062666020000 1.000000000000 H6 H 0.949368750000 0.039655910000 0.529781950000 1.000000000000 H7 H 1.139650190000 0.062434280000 0.384699290000 1.000000000000 H8 H 1.185010010000 0.149112950000 0.280030650000 1.000000000000 H9 H 0.746044980000 0.630105040000 0.179041700000 1.000000000000 H10 H 0.831608190000 0.401610820000 0.309055200000 1.000000000000 H11 H 1.082699390000 0.435236420000 0.105751380000 1.000000000000 #END data_mol2_opt_14-QR-14-2486-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.9159 _cell_length_b 9.0667 _cell_length_c 21.3895 _cell_angle_alpha 90.0 _cell_angle_beta 63.408699999999996 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.031279930000 0.178547240000 0.796339830000 1.000000000000 C2 C -0.056969280000 0.203473160000 0.752134400000 1.000000000000 C3 C -0.418333000000 -0.401173430000 1.146551710000 1.000000000000 C4 C -0.048148320000 0.084240850000 0.851997160000 1.000000000000 C5 C -0.580479750000 -0.457097010000 1.147305100000 1.000000000000 C6 C -0.222369770000 0.133896360000 0.764398970000 1.000000000000 C7 C -0.724813090000 -0.192725800000 0.895084420000 1.000000000000 C8 C -0.816834260000 -0.288821680000 0.947855740000 1.000000000000 C9 C -0.312796590000 -0.299544030000 1.093545720000 1.000000000000 C10 C -0.307038470000 -0.088030930000 0.922616790000 1.000000000000 C11 C -0.800739360000 -0.465257990000 1.093939820000 1.000000000000 C12 C -0.220226660000 0.009703070000 0.866423510000 1.000000000000 C13 C -0.634258560000 -0.411398190000 1.095807020000 1.000000000000 C14 C -0.475513540000 -0.158951160000 0.934817960000 1.000000000000 C15 C -0.308997780000 0.034947850000 0.821868660000 1.000000000000 C16 C -0.552040060000 -0.124754650000 0.886437950000 1.000000000000 C17 C -0.745723310000 -0.326010660000 0.996876140000 1.000000000000 C18 C -0.576618150000 -0.262883240000 0.991691980000 1.000000000000 C19 C -0.518818430000 -0.308161320000 1.044094120000 1.000000000000 N1 N -0.359162490000 -0.254646100000 1.044659040000 1.000000000000 N2 N -0.854780350000 -0.425409420000 1.047338070000 1.000000000000 N3 N -0.471255310000 -0.031898330000 0.832661330000 1.000000000000 H1 H 0.162237930000 0.234955930000 0.785544090000 1.000000000000 H2 H 0.008333360000 0.278590860000 0.708314810000 1.000000000000 H3 H -0.371389640000 -0.432988290000 1.185035690000 1.000000000000 H4 H 0.018414390000 0.064712230000 0.885903040000 1.000000000000 H5 H -0.668163050000 -0.535733210000 1.186754270000 1.000000000000 H6 H -0.292247340000 0.151066890000 0.731513260000 1.000000000000 H7 H -0.776170560000 -0.163312380000 0.857564350000 1.000000000000 H8 H -0.947311380000 -0.341869820000 0.955607970000 1.000000000000 H9 H -0.183718020000 -0.253058700000 1.091461120000 1.000000000000 H10 H -0.243300780000 -0.109103690000 0.956992400000 1.000000000000 H11 H -0.889163180000 -0.544234230000 1.133419190000 1.000000000000 #END data_mol2_opt_14-QR-14-903-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.804 _cell_length_b 16.1666 _cell_length_c 22.349 _cell_angle_alpha 90.0 _cell_angle_beta 98.57190000000001 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.624048350000 0.168069520000 0.570638130000 1.000000000000 C2 C 0.499171900000 0.086382640000 0.556525990000 1.000000000000 C3 C 1.858279440000 0.297835060000 0.907350360000 1.000000000000 C4 C 0.820787270000 0.185156060000 0.625648370000 1.000000000000 C5 C 1.897720170000 0.225401010000 0.939768330000 1.000000000000 C6 C 0.573088250000 0.023583920000 0.597549590000 1.000000000000 C7 C 1.102530230000 -0.078600320000 0.788580460000 1.000000000000 C8 C 1.295226410000 -0.070054620000 0.844156840000 1.000000000000 C9 C 1.660203270000 0.295239530000 0.848863130000 1.000000000000 C10 C 1.104129320000 0.135624870000 0.726402890000 1.000000000000 C11 C 1.772165430000 0.075520500000 0.945051430000 1.000000000000 C12 C 0.903349010000 0.121391100000 0.669525490000 1.000000000000 C13 C 1.740985930000 0.152359970000 0.913683460000 1.000000000000 C14 C 1.179419080000 0.071335640000 0.768035660000 1.000000000000 C15 C 0.777300980000 0.039144940000 0.655259100000 1.000000000000 C16 C 1.037910240000 -0.009004300000 0.748632170000 1.000000000000 C17 C 1.440908660000 0.008407510000 0.865128330000 1.000000000000 C18 C 1.386865600000 0.079708480000 0.828274250000 1.000000000000 C19 C 1.545233250000 0.155440370000 0.854188540000 1.000000000000 N1 N 1.510517000000 0.228007870000 0.823189170000 1.000000000000 N2 N 1.630821740000 0.007035490000 0.922461900000 1.000000000000 N3 N 0.846047970000 -0.023648810000 0.694638270000 1.000000000000 H1 H 0.562025570000 0.216760310000 0.537388240000 1.000000000000 H2 H 0.343807260000 0.074170960000 0.512680710000 1.000000000000 H3 H 1.973761750000 0.355470320000 0.925509280000 1.000000000000 H4 H 0.916891540000 0.247299640000 0.636697450000 1.000000000000 H5 H 2.046988720000 0.223221370000 0.985080700000 1.000000000000 H6 H 0.481011800000 -0.039084990000 0.587874210000 1.000000000000 H7 H 0.990539450000 -0.137280350000 0.771937290000 1.000000000000 H8 H 1.348500430000 -0.121477920000 0.875221860000 1.000000000000 H9 H 1.623647260000 0.351509060000 0.821983300000 1.000000000000 H10 H 1.202425920000 0.196938640000 0.738342190000 1.000000000000 H11 H 1.921821160000 0.073029520000 0.990537620000 1.000000000000 #END data_mol2_opt_33-QR-33-2929-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.2655 _cell_length_b 23.3616 _cell_length_c 7.9645 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.302400770000 0.563666790000 0.169314120000 1.000000000000 C2 C 0.343154770000 0.523634440000 0.039917090000 1.000000000000 C3 C 0.360347260000 0.924689000000 0.030122190000 1.000000000000 C4 C 0.314633050000 0.621237120000 0.139382950000 1.000000000000 C5 C 0.413074880000 0.931859940000 -0.134133150000 1.000000000000 C6 C 0.395209830000 0.541873290000 -0.116343740000 1.000000000000 C7 C 0.528621870000 0.689129550000 -0.506880010000 1.000000000000 C8 C 0.544872070000 0.744608860000 -0.552831750000 1.000000000000 C9 C 0.340271360000 0.868292010000 0.089984610000 1.000000000000 C10 C 0.382565480000 0.700322760000 -0.058847690000 1.000000000000 C11 C 0.499647930000 0.887969400000 -0.405840580000 1.000000000000 C12 C 0.368272910000 0.641872730000 -0.021740080000 1.000000000000 C13 C 0.444573780000 0.883271700000 -0.234987060000 1.000000000000 C14 C 0.435340300000 0.718707910000 -0.218507960000 1.000000000000 C15 C 0.409341110000 0.601502750000 -0.151945880000 1.000000000000 C16 C 0.473486850000 0.674073530000 -0.339658540000 1.000000000000 C17 C 0.508033690000 0.790171220000 -0.436820490000 1.000000000000 C18 C 0.453713000000 0.778510800000 -0.269830670000 1.000000000000 C19 C 0.420799180000 0.827788940000 -0.163974720000 1.000000000000 N1 N 0.368585690000 0.821998440000 -0.001030070000 1.000000000000 N2 N 0.530158760000 0.844141280000 -0.502393000000 1.000000000000 N3 N 0.460639630000 0.618204520000 -0.306421180000 1.000000000000 H1 H 0.261457990000 0.548163370000 0.292047970000 1.000000000000 H2 H 0.332565530000 0.478214850000 0.066258310000 1.000000000000 H3 H 0.334638710000 0.960720460000 0.112385590000 1.000000000000 H4 H 0.283718920000 0.651993400000 0.237470700000 1.000000000000 H5 H 0.431078580000 0.974172370000 -0.187924380000 1.000000000000 H6 H 0.426955780000 0.512245750000 -0.216870490000 1.000000000000 H7 H 0.555742270000 0.654155620000 -0.592603680000 1.000000000000 H8 H 0.586020800000 0.757228620000 -0.678133670000 1.000000000000 H9 H 0.298796870000 0.861092870000 0.219480990000 1.000000000000 H10 H 0.352444070000 0.731654350000 0.036785850000 1.000000000000 H11 H 0.517844400000 0.930352680000 -0.460387140000 1.000000000000 #END data_mol2_opt_14-QR-14-1322-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.894 _cell_length_b 22.6961 _cell_length_c 15.8056 _cell_angle_alpha 90.0 _cell_angle_beta 70.9096 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.512008520000 0.453069130000 0.905800550000 1.000000000000 C2 C 0.447638190000 0.502597950000 0.857875570000 1.000000000000 C3 C 1.860946790000 0.164988360000 0.653525850000 1.000000000000 C4 C 0.731033870000 0.408015420000 0.861430180000 1.000000000000 C5 C 1.984131140000 0.178991560000 0.564077790000 1.000000000000 C6 C 0.602890050000 0.506103550000 0.766831410000 1.000000000000 C7 C 1.348053730000 0.429002080000 0.488828460000 1.000000000000 C8 C 1.570678900000 0.387789190000 0.437311290000 1.000000000000 C9 C 1.625926980000 0.205202980000 0.712651310000 1.000000000000 C10 C 1.124417350000 0.365205920000 0.718152100000 1.000000000000 C11 C 1.990487740000 0.249104550000 0.443567040000 1.000000000000 C12 C 0.897669020000 0.410096140000 0.766662860000 1.000000000000 C13 C 1.872481960000 0.232243410000 0.535297140000 1.000000000000 C14 C 1.282709480000 0.369045710000 0.625326950000 1.000000000000 C15 C 0.832505680000 0.460001200000 0.718470090000 1.000000000000 C16 C 1.197014900000 0.421433470000 0.583964860000 1.000000000000 C17 C 1.663188430000 0.335287150000 0.475593370000 1.000000000000 C18 C 1.523370910000 0.324807050000 0.568806120000 1.000000000000 C19 C 1.634243100000 0.270343240000 0.599829920000 1.000000000000 N1 N 1.516622350000 0.255328560000 0.687898150000 1.000000000000 N2 N 1.892682740000 0.297784630000 0.414630060000 1.000000000000 N3 N 0.981475120000 0.464602400000 0.629147730000 1.000000000000 H1 H 0.385953990000 0.451312480000 0.977898450000 1.000000000000 H2 H 0.273303010000 0.537817300000 0.894319780000 1.000000000000 H3 H 1.939232020000 0.124581450000 0.678769340000 1.000000000000 H4 H 0.781316340000 0.370128220000 0.897561910000 1.000000000000 H5 H 2.165614830000 0.149892510000 0.515056180000 1.000000000000 H6 H 0.558006760000 0.543333600000 0.728861250000 1.000000000000 H7 H 1.275183410000 0.468907370000 0.461200160000 1.000000000000 H8 H 1.688834720000 0.392354420000 0.365398710000 1.000000000000 H9 H 1.523185510000 0.195451740000 0.783910800000 1.000000000000 H10 H 1.178198850000 0.327133780000 0.752716920000 1.000000000000 H11 H 2.172739280000 0.220043730000 0.394124780000 1.000000000000 #END data_mol2_opt_14-QR-14-6058-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.8877 _cell_length_b 3.8251 _cell_length_c 35.5655 _cell_angle_alpha 90.0 _cell_angle_beta 145.8853 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.776973740000 0.565839130000 0.390784640000 1.000000000000 C2 C 0.637903700000 0.498730280000 0.335948230000 1.000000000000 C3 C 1.232212190000 1.510549840000 0.755087850000 1.000000000000 C4 C 0.844702920000 0.719308690000 0.448034770000 1.000000000000 C5 C 1.142766310000 1.569522940000 0.746380170000 1.000000000000 C6 C 0.569475840000 0.586132240000 0.339395330000 1.000000000000 C7 C 0.550708020000 1.060030160000 0.454551740000 1.000000000000 C8 C 0.605827980000 1.210464810000 0.508186590000 1.000000000000 C9 C 1.184018080000 1.355457040000 0.701765810000 1.000000000000 C10 C 0.841655620000 0.970883450000 0.511023670000 1.000000000000 C11 C 0.910987810000 1.529001340000 0.673375180000 1.000000000000 C12 C 0.776911910000 0.813863910000 0.453520420000 1.000000000000 C13 C 1.008252080000 1.474050300000 0.685374850000 1.000000000000 C14 C 0.771478800000 1.058862660000 0.514345100000 1.000000000000 C15 C 0.636824070000 0.746223040000 0.398240140000 1.000000000000 C16 C 0.630496650000 0.978440490000 0.455473540000 1.000000000000 C17 C 0.745168580000 1.293873990000 0.567578750000 1.000000000000 C18 C 0.829722050000 1.221955110000 0.571939620000 1.000000000000 C19 C 0.968274520000 1.318190820000 0.634137240000 1.000000000000 N1 N 1.058973870000 1.263099300000 0.644154320000 1.000000000000 N2 N 0.786159610000 1.444813830000 0.617747350000 1.000000000000 N3 N 0.567222050000 0.829084520000 0.400273650000 1.000000000000 H1 H 0.828961230000 0.494199270000 0.386845660000 1.000000000000 H2 H 0.586151880000 0.376856590000 0.291060870000 1.000000000000 H3 H 1.336510920000 1.579551830000 0.801059620000 1.000000000000 H4 H 0.950747300000 0.771151330000 0.490037980000 1.000000000000 H5 H 1.173479470000 1.688275390000 0.785492820000 1.000000000000 H6 H 0.463629680000 0.537760480000 0.298331660000 1.000000000000 H7 H 0.445805290000 0.995014390000 0.409304860000 1.000000000000 H8 H 0.548103770000 1.274605160000 0.508929840000 1.000000000000 H9 H 1.252179930000 1.305329880000 0.706988840000 1.000000000000 H10 H 0.947067560000 1.024765690000 0.553388950000 1.000000000000 H11 H 0.941360840000 1.648032670000 0.712495260000 1.000000000000 #END data_mol2_opt_19-QR-19-4674-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.5972 _cell_length_b 26.6681 _cell_length_c 5.3594 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.014281840000 0.242520090000 0.221261750000 1.000000000000 C2 C 0.156108610000 0.231470220000 0.166902050000 1.000000000000 C3 C -0.437371040000 0.101109320000 1.394359590000 1.000000000000 C4 C -0.052868430000 0.218431670000 0.412051980000 1.000000000000 C5 C -0.343985000000 0.068737090000 1.502792110000 1.000000000000 C6 C 0.227791500000 0.196663190000 0.303835440000 1.000000000000 C7 C 0.254931370000 0.077137020000 0.956107120000 1.000000000000 C8 C 0.201121390000 0.051026740000 1.149668220000 1.000000000000 C9 C -0.391043370000 0.129908010000 1.190226350000 1.000000000000 C10 C -0.045586400000 0.156355860000 0.756321880000 1.000000000000 C11 C -0.106218120000 0.032753760000 1.511351380000 1.000000000000 C12 C 0.018315460000 0.181978440000 0.558888620000 1.000000000000 C13 C -0.207465580000 0.065617510000 1.407200230000 1.000000000000 C14 C 0.028053880000 0.120966700000 0.895745830000 1.000000000000 C15 C 0.161155750000 0.170872850000 0.503880170000 1.000000000000 C16 C 0.171524230000 0.112857720000 0.822885570000 1.000000000000 C17 C 0.059542040000 0.057983210000 1.228315010000 1.000000000000 C18 C -0.028831600000 0.092427180000 1.105141310000 1.000000000000 C19 C -0.169562250000 0.096204120000 1.200091060000 1.000000000000 N1 N -0.264184380000 0.127882820000 1.096524560000 1.000000000000 N2 N 0.020444530000 0.028844310000 1.427850390000 1.000000000000 N3 N 0.234012970000 0.136916500000 0.635277860000 1.000000000000 H1 H -0.040258790000 0.270240150000 0.110129070000 1.000000000000 H2 H 0.207361500000 0.250989700000 0.014988170000 1.000000000000 H3 H -0.543348410000 0.104782170000 1.461282650000 1.000000000000 H4 H -0.160989780000 0.226684680000 0.454533150000 1.000000000000 H5 H -0.373121320000 0.045480330000 1.660553720000 1.000000000000 H6 H 0.335770200000 0.187598720000 0.266071010000 1.000000000000 H7 H 0.361505070000 0.072428420000 0.894047590000 1.000000000000 H8 H 0.261631320000 0.023881360000 1.253715540000 1.000000000000 H9 H -0.462364900000 0.155890240000 1.099927320000 1.000000000000 H10 H -0.153011820000 0.163977820000 0.801857880000 1.000000000000 H11 H -0.134978670000 0.009347940000 1.669761820000 1.000000000000 #END data_mol2_opt_33-QR-33-550-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.3423 _cell_length_b 33.5328 _cell_length_c 3.9324 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.275743810000 0.996866800000 0.185228580000 1.000000000000 C2 C 0.151084500000 1.011030020000 0.279239160000 1.000000000000 C3 C 0.827025480000 1.139168860000 -0.871309740000 1.000000000000 C4 C 0.360094740000 1.021151480000 0.014758940000 1.000000000000 C5 C 0.767500600000 1.175396470000 -0.916460980000 1.000000000000 C6 C 0.113295120000 1.049063570000 0.201192880000 1.000000000000 C7 C 0.191382140000 1.176094100000 -0.284770180000 1.000000000000 C8 C 0.265556000000 1.203049150000 -0.450010960000 1.000000000000 C9 C 0.757137320000 1.109039000000 -0.702393300000 1.000000000000 C10 C 0.407070420000 1.086994370000 -0.244444180000 1.000000000000 C11 C 0.574015780000 1.217773490000 -0.833494210000 1.000000000000 C12 C 0.324266880000 1.060945070000 -0.070798830000 1.000000000000 C13 C 0.640729600000 1.180963450000 -0.793922090000 1.000000000000 C14 C 0.368176220000 1.125782210000 -0.322826550000 1.000000000000 C15 C 0.198658160000 1.075168460000 0.023950040000 1.000000000000 C16 C 0.239244330000 1.136790080000 -0.214695790000 1.000000000000 C17 C 0.393947710000 1.193401180000 -0.560986350000 1.000000000000 C18 C 0.447249340000 1.155204130000 -0.501666220000 1.000000000000 C19 C 0.577317630000 1.148817310000 -0.625685970000 1.000000000000 N1 N 0.638595250000 1.113294210000 -0.584761150000 1.000000000000 N2 N 0.457118460000 1.223944560000 -0.724299040000 1.000000000000 N3 N 0.159087560000 1.112351220000 -0.049213980000 1.000000000000 H1 H 0.303432810000 0.966623470000 0.249928510000 1.000000000000 H2 H 0.085750600000 0.991307700000 0.414245630000 1.000000000000 H3 H 0.924283190000 1.133494330000 -0.961121100000 1.000000000000 H4 H 0.455299430000 1.010544730000 -0.057623440000 1.000000000000 H5 H 0.816022940000 1.199836650000 -1.044689710000 1.000000000000 H6 H 0.018935790000 1.060529520000 0.269955140000 1.000000000000 H7 H 0.094313110000 1.182813080000 -0.198936530000 1.000000000000 H8 H 0.232035960000 1.232924040000 -0.506014800000 1.000000000000 H9 H 0.801391670000 1.079989560000 -0.662606320000 1.000000000000 H10 H 0.502183850000 1.077076280000 -0.318824180000 1.000000000000 H11 H 0.622346580000 1.242392880000 -0.961957730000 1.000000000000 #END data_mol2_opt_15-QR-15-2070-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 32.3329 _cell_length_b 7.0414 _cell_length_c 24.378 _cell_angle_alpha 90.0 _cell_angle_beta 29.7525 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,+y,1/2-z 4 +x,-y,1/2+z 5 1/2-x,1/2-y,-z 6 1/2+x,1/2+y,+z 7 1/2-x,1/2+y,1/2-z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.369579280000 0.453549650000 0.848536200000 1.000000000000 C2 C 0.316729120000 0.430114470000 0.863016830000 1.000000000000 C3 C 0.189830130000 0.773479830000 1.370986500000 1.000000000000 C4 C 0.336994840000 0.505671400000 0.935715180000 1.000000000000 C5 C 0.105179870000 0.792254720000 1.462107960000 1.000000000000 C6 C 0.232619690000 0.459187160000 0.964021920000 1.000000000000 C7 C -0.008497380000 0.618457460000 1.343995710000 1.000000000000 C8 C -0.048416030000 0.669023660000 1.436563630000 1.000000000000 C9 C 0.236965650000 0.721693820000 1.270311140000 1.000000000000 C10 C 0.213282660000 0.590283390000 1.134028910000 1.000000000000 C11 C -0.017982900000 0.776960230000 1.542902300000 1.000000000000 C12 C 0.249718990000 0.537114610000 1.042157850000 1.000000000000 C13 C 0.069251180000 0.759472430000 1.451584730000 1.000000000000 C14 C 0.127448500000 0.619380120000 1.236917790000 1.000000000000 C15 C 0.196560620000 0.513519350000 1.056619240000 1.000000000000 C16 C 0.080124950000 0.591562580000 1.241502330000 1.000000000000 C17 C -0.003928890000 0.697672050000 1.435713370000 1.000000000000 C18 C 0.083499940000 0.674302470000 1.337594130000 1.000000000000 C19 C 0.121718850000 0.707444160000 1.346481540000 1.000000000000 N1 N 0.205287820000 0.689995370000 1.257746920000 1.000000000000 N2 N -0.053215350000 0.748127260000 1.536198970000 1.000000000000 N3 N 0.113824610000 0.541012340000 1.154803710000 1.000000000000 H1 H 0.436001710000 0.429693630000 0.767725080000 1.000000000000 H2 H 0.343810440000 0.388717660000 0.792874240000 1.000000000000 H3 H 0.220223220000 0.797251350000 1.375053490000 1.000000000000 H4 H 0.376934980000 0.523751970000 0.925253000000 1.000000000000 H5 H 0.065350560000 0.831893930000 1.542079880000 1.000000000000 H6 H 0.191110750000 0.442271370000 0.977119420000 1.000000000000 H7 H -0.040968700000 0.596118800000 1.342984920000 1.000000000000 H8 H -0.115214080000 0.690112650000 1.515042420000 1.000000000000 H9 H 0.304162060000 0.705717420000 1.196533270000 1.000000000000 H10 H 0.251816430000 0.609033170000 1.125515490000 1.000000000000 H11 H -0.058209340000 0.816668310000 1.623340860000 1.000000000000 #END data_mol2_opt_14-QR-14-5732-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8788 _cell_length_b 14.812 _cell_length_c 24.3808 _cell_angle_alpha 90.0 _cell_angle_beta 75.4408 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.010136450000 0.167130530000 0.587689710000 1.000000000000 C2 C 0.142411410000 0.087033140000 0.557441040000 1.000000000000 C3 C -0.084641000000 0.241641020000 0.937559540000 1.000000000000 C4 C 0.000818000000 0.175031200000 0.643980330000 1.000000000000 C5 C 0.050791450000 0.163338450000 0.953947030000 1.000000000000 C6 C 0.262312640000 0.016623170000 0.583969150000 1.000000000000 C7 C 0.502683140000 -0.118850320000 0.746467140000 1.000000000000 C8 C 0.509751440000 -0.119381620000 0.801623440000 1.000000000000 C9 C -0.103972280000 0.248480970000 0.880779810000 1.000000000000 C10 C 0.120186000000 0.107973370000 0.730575220000 1.000000000000 C11 C 0.305582150000 0.011246130000 0.928409230000 1.000000000000 C12 C 0.123525010000 0.103187960000 0.673056150000 1.000000000000 C13 C 0.163576380000 0.093891590000 0.913947580000 1.000000000000 C14 C 0.243448210000 0.036055790000 0.757407240000 1.000000000000 C15 C 0.256584270000 0.022536030000 0.642541280000 1.000000000000 C16 C 0.371130830000 -0.041854650000 0.722338210000 1.000000000000 C17 C 0.386442500000 -0.043529220000 0.837838360000 1.000000000000 C18 C 0.252162820000 0.034511680000 0.816992040000 1.000000000000 C19 C 0.134482240000 0.106655490000 0.857366230000 1.000000000000 N1 N -0.000716580000 0.184844900000 0.842365970000 1.000000000000 N2 N 0.411587770000 -0.054250190000 0.892682810000 1.000000000000 N3 N 0.376067840000 -0.047562370000 0.667498550000 1.000000000000 H1 H -0.083324890000 0.221969890000 0.565737350000 1.000000000000 H2 H 0.147545560000 0.082168090000 0.512865630000 1.000000000000 H3 H -0.174688550000 0.296821420000 0.966788360000 1.000000000000 H4 H -0.099638960000 0.235921970000 0.667295020000 1.000000000000 H5 H 0.072685920000 0.153787810000 0.997074980000 1.000000000000 H6 H 0.364161090000 -0.045027870000 0.561866380000 1.000000000000 H7 H 0.594648070000 -0.175402400000 0.718465470000 1.000000000000 H8 H 0.607858120000 -0.176478960000 0.820950980000 1.000000000000 H9 H -0.210061920000 0.309553230000 0.866410740000 1.000000000000 H10 H 0.021495130000 0.167883850000 0.754576810000 1.000000000000 H11 H 0.328153680000 0.001366100000 0.971643840000 1.000000000000 #END data_mol2_opt_14-QR-14-2171-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.884 _cell_length_b 14.7773 _cell_length_c 23.6848 _cell_angle_alpha 90.0 _cell_angle_beta 85.6938 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.822197990000 0.667857030000 0.587713660000 1.000000000000 C2 C 0.748127810000 0.587926620000 0.557399150000 1.000000000000 C3 C 0.215021380000 0.742078510000 0.937692570000 1.000000000000 C4 C 0.716972790000 0.675894980000 0.643951580000 1.000000000000 C5 C 0.047153570000 0.663536500000 0.954168880000 1.000000000000 C6 C 0.570833760000 0.517833460000 0.583804010000 1.000000000000 C7 C -0.004569000000 0.382945600000 0.746072910000 1.000000000000 C8 C -0.120674080000 0.382148120000 0.801330210000 1.000000000000 C9 C 0.344576570000 0.749448000000 0.880711600000 1.000000000000 C10 C 0.419127250000 0.609152820000 0.730423190000 1.000000000000 C11 C -0.160088020000 0.511597300000 0.928568330000 1.000000000000 C12 C 0.531952130000 0.604339440000 0.672915200000 1.000000000000 C13 C 0.011503470000 0.594367410000 0.914061750000 1.000000000000 C14 C 0.239030710000 0.537408540000 0.757186680000 1.000000000000 C15 C 0.457420490000 0.523878960000 0.642325160000 1.000000000000 C16 C 0.178587620000 0.459752090000 0.722018720000 1.000000000000 C17 C -0.065742430000 0.457601600000 0.837699240000 1.000000000000 C18 C 0.111638210000 0.535681050000 0.816840790000 1.000000000000 C19 C 0.150928170000 0.607612680000 0.857297720000 1.000000000000 N1 N 0.315644120000 0.686055700000 0.842203210000 1.000000000000 N2 N -0.198197310000 0.446461370000 0.892702780000 1.000000000000 N3 N 0.284094510000 0.454052270000 0.667176400000 1.000000000000 H1 H 0.963017600000 0.722443150000 0.565859770000 1.000000000000 H2 H 0.833897440000 0.582931970000 0.512873470000 1.000000000000 H3 H 0.248602350000 0.797077490000 0.966991990000 1.000000000000 H4 H 0.772648940000 0.736645500000 0.667321400000 1.000000000000 H5 H -0.058803560000 0.653615190000 0.997437530000 1.000000000000 H6 H 0.511306780000 0.456322870000 0.561646030000 1.000000000000 H7 H -0.043354850000 0.326669360000 0.717964560000 1.000000000000 H8 H -0.259282100000 0.325112030000 0.820632460000 1.000000000000 H9 H 0.478670180000 0.810766480000 0.866250590000 1.000000000000 H10 H 0.471704720000 0.668914640000 0.754483060000 1.000000000000 H11 H -0.266774640000 0.501326420000 0.971951310000 1.000000000000 #END data_mol2_opt_33-QR-33-1108-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.3518 _cell_length_b 33.6574 _cell_length_c 3.9171 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.723811500000 0.997273170000 0.387944060000 1.000000000000 C2 C 0.849033990000 1.011188010000 0.478112900000 1.000000000000 C3 C 0.169782340000 1.140063460000 -0.650598790000 1.000000000000 C4 C 0.638806630000 1.021687830000 0.221711350000 1.000000000000 C5 C 0.230041640000 1.175947940000 -0.700647680000 1.000000000000 C6 C 0.886700200000 1.049114350000 0.400674400000 1.000000000000 C7 C 0.807576650000 1.176035660000 -0.078936720000 1.000000000000 C8 C 0.733343320000 1.202946020000 -0.243760850000 1.000000000000 C9 C 0.239353980000 1.110092890000 -0.479681370000 1.000000000000 C10 C 0.591238220000 1.087491720000 -0.033834850000 1.000000000000 C11 C 0.424572440000 1.217824970000 -0.624803720000 1.000000000000 C12 C 0.674540330000 1.061361210000 0.136573640000 1.000000000000 C13 C 0.357229740000 1.181334040000 -0.580994490000 1.000000000000 C14 C 0.630205100000 1.126116080000 -0.112864020000 1.000000000000 C15 C 0.800686100000 1.075342780000 0.227646110000 1.000000000000 C16 C 0.759607180000 1.136909730000 -0.007978220000 1.000000000000 C17 C 0.604676620000 1.193454380000 -0.352742780000 1.000000000000 C18 C 0.550938250000 1.155523550000 -0.290429740000 1.000000000000 C19 C 0.420345600000 1.149350820000 -0.410870990000 1.000000000000 N1 N 0.358305480000 1.114176840000 -0.364868590000 1.000000000000 N2 N 0.541719580000 1.223862520000 -0.517412030000 1.000000000000 N3 N 0.840202030000 1.112401790000 0.154652090000 1.000000000000 H1 H 0.696236510000 0.967109800000 0.452054230000 1.000000000000 H2 H 0.914903390000 0.991360160000 0.609655410000 1.000000000000 H3 H 0.072160880000 1.134544280000 -0.737912520000 1.000000000000 H4 H 0.543188810000 1.011265440000 0.152153670000 1.000000000000 H5 H 0.181748690000 1.200263210000 -0.830338000000 1.000000000000 H6 H 0.981468650000 1.060394500000 0.466636130000 1.000000000000 H7 H 0.904886380000 1.182629430000 0.005182210000 1.000000000000 H8 H 0.767035550000 1.232661970000 -0.301010820000 1.000000000000 H9 H 0.194460920000 1.081330840000 -0.435654810000 1.000000000000 H10 H 0.495724360000 1.077752220000 -0.105473260000 1.000000000000 H11 H 0.376498880000 1.242311200000 -0.754907680000 1.000000000000 #END data_mol2_opt_19-QR-19-3014-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 32.3137 _cell_length_b 4.1294 _cell_length_c 10.2469 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.744797410000 0.216160120000 0.393587800000 1.000000000000 C2 C 0.729684810000 0.376326710000 0.506914850000 1.000000000000 C3 C 0.614909190000 0.192403550000 -0.329594300000 1.000000000000 C4 C 0.722436130000 0.220245980000 0.280148540000 1.000000000000 C5 C 0.579576670000 0.368759510000 -0.307257820000 1.000000000000 C6 C 0.692632280000 0.536853070000 0.504645460000 1.000000000000 C7 C 0.571473550000 0.888992310000 0.286282670000 1.000000000000 C8 C 0.546608290000 0.912805840000 0.180611660000 1.000000000000 C9 C 0.642754290000 0.153062370000 -0.225009940000 1.000000000000 C10 C 0.659707480000 0.396809270000 0.160248290000 1.000000000000 C11 C 0.536609410000 0.686049870000 -0.153399460000 1.000000000000 C12 C 0.683731400000 0.384992580000 0.273959270000 1.000000000000 C13 C 0.572634530000 0.501640860000 -0.182485910000 1.000000000000 C14 C 0.621981220000 0.561410580000 0.158356650000 1.000000000000 C15 C 0.668539340000 0.546131270000 0.388192420000 1.000000000000 C16 C 0.609806590000 0.714566790000 0.279478830000 1.000000000000 C17 C 0.557535690000 0.765244240000 0.058629110000 1.000000000000 C18 C 0.594771570000 0.588715020000 0.044925430000 1.000000000000 C19 C 0.602509890000 0.449840860000 -0.082388140000 1.000000000000 N1 N 0.637181130000 0.274196280000 -0.107302400000 1.000000000000 N2 N 0.529167430000 0.811661100000 -0.039507690000 1.000000000000 N3 N 0.632301500000 0.705599670000 0.388700080000 1.000000000000 H1 H 0.774233630000 0.090665010000 0.397829930000 1.000000000000 H2 H 0.747890050000 0.370194150000 0.595775720000 1.000000000000 H3 H 0.621567320000 0.085637800000 -0.423810710000 1.000000000000 H4 H 0.733782090000 0.098675130000 0.193375960000 1.000000000000 H5 H 0.556868630000 0.407876920000 -0.383680150000 1.000000000000 H6 H 0.680472170000 0.660531550000 0.589614980000 1.000000000000 H7 H 0.563774880000 0.998725900000 0.379138450000 1.000000000000 H8 H 0.517540870000 1.043098300000 0.182860910000 1.000000000000 H9 H 0.671021700000 0.014605680000 -0.239351360000 1.000000000000 H10 H 0.670395630000 0.277659380000 0.072827580000 1.000000000000 H11 H 0.513736050000 0.726018120000 -0.229810520000 1.000000000000 #END data_mol2_opt_14-QR-14-795-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.768 _cell_length_b 24.5858 _cell_length_c 16.8591 _cell_angle_alpha 90.0 _cell_angle_beta 119.68040000000002 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.412159500000 0.580192810000 0.151032150000 1.000000000000 C2 C 0.368510770000 0.559444710000 0.067873460000 1.000000000000 C3 C 0.441054700000 0.918882300000 0.260205540000 1.000000000000 C4 C 0.415572690000 0.635116190000 0.164678300000 1.000000000000 C5 C 0.394426670000 0.944314470000 0.183079600000 1.000000000000 C6 C 0.329352310000 0.593891720000 0.000213160000 1.000000000000 C7 C 0.250085590000 0.770809380000 -0.118926300000 1.000000000000 C8 C 0.246326370000 0.825684010000 -0.114242860000 1.000000000000 C9 C 0.450034820000 0.861599510000 0.261944730000 1.000000000000 C10 C 0.376281240000 0.728797030000 0.106342550000 1.000000000000 C11 C 0.309486120000 0.936620490000 0.028181340000 1.000000000000 C12 C 0.375337090000 0.672265790000 0.095805260000 1.000000000000 C13 C 0.357841300000 0.912622170000 0.109741070000 1.000000000000 C14 C 0.335397930000 0.763755370000 0.037060200000 1.000000000000 C15 C 0.331526990000 0.651312120000 0.012088000000 1.000000000000 C16 C 0.293678000000 0.737947290000 -0.044298980000 1.000000000000 C17 C 0.285970760000 0.852903500000 -0.034975440000 1.000000000000 C18 C 0.331404210000 0.823123830000 0.041248780000 1.000000000000 C19 C 0.369905280000 0.854858720000 0.117393100000 1.000000000000 N1 N 0.416506120000 0.830813320000 0.194557190000 1.000000000000 N2 N 0.275500390000 0.908690420000 -0.040690590000 1.000000000000 N3 N 0.292330760000 0.684174410000 -0.055459990000 1.000000000000 H1 H 0.442663580000 0.552083820000 0.203595400000 1.000000000000 H2 H 0.366476790000 0.515795130000 0.058442060000 1.000000000000 H3 H 0.470444990000 0.941519960000 0.318263050000 1.000000000000 H4 H 0.448664650000 0.651209290000 0.227914990000 1.000000000000 H5 H 0.385310450000 0.988323620000 0.177422180000 1.000000000000 H6 H 0.295786810000 0.579089990000 -0.063665390000 1.000000000000 H7 H 0.220434010000 0.749526820000 -0.178145020000 1.000000000000 H8 H 0.213480330000 0.851496050000 -0.169518830000 1.000000000000 H9 H 0.486810430000 0.840173540000 0.321999830000 1.000000000000 H10 H 0.408740960000 0.745687990000 0.168656220000 1.000000000000 H11 H 0.300058260000 0.980778640000 0.022184470000 1.000000000000 #END data_mol2_opt_14-QR-14-1781-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.2992 _cell_length_b 3.9076 _cell_length_c 35.1298 _cell_angle_alpha 90.0 _cell_angle_beta 105.9734 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.778580260000 0.984338620000 0.249910730000 1.000000000000 C2 C 0.662397040000 0.916736360000 0.263153390000 1.000000000000 C3 C 1.476424360000 2.002436920000 0.391460190000 1.000000000000 C4 C 0.887631710000 1.149889780000 0.274016550000 1.000000000000 C5 C 1.447364510000 2.071455380000 0.426564770000 1.000000000000 C6 C 0.657499680000 1.015690110000 0.300108700000 1.000000000000 C7 C 0.852371020000 1.537072420000 0.424506860000 1.000000000000 C8 C 0.953249480000 1.700121960000 0.451183240000 1.000000000000 C9 C 1.377157440000 1.833781200000 0.361696710000 1.000000000000 C10 C 0.995362930000 1.426356990000 0.338525130000 1.000000000000 C11 C 1.285333650000 2.037270990000 0.467036880000 1.000000000000 C12 C 0.886339810000 1.256696990000 0.312700530000 1.000000000000 C13 C 1.321292130000 1.972396430000 0.431400240000 1.000000000000 C14 C 0.989983970000 1.526118640000 0.376215620000 1.000000000000 C15 C 0.769231520000 1.188539740000 0.325996850000 1.000000000000 C16 C 0.866559100000 1.443911070000 0.386354720000 1.000000000000 C17 C 1.077320240000 1.785782370000 0.442373370000 1.000000000000 C18 C 1.098153270000 1.702886540000 0.405321730000 1.000000000000 C19 C 1.226906940000 1.802558900000 0.399699390000 1.000000000000 N1 N 1.258413540000 1.737741280000 0.365290630000 1.000000000000 N2 N 1.170024010000 1.950125520000 0.472506320000 1.000000000000 N3 N 0.761723140000 1.282585140000 0.362114190000 1.000000000000 H1 H 0.780033560000 0.903411000000 0.220513770000 1.000000000000 H2 H 0.577109350000 0.785190200000 0.243591650000 1.000000000000 H3 H 1.571889510000 2.073698690000 0.386379010000 1.000000000000 H4 H 0.976550150000 1.202183680000 0.264108260000 1.000000000000 H5 H 1.519445360000 2.200849120000 0.450667970000 1.000000000000 H6 H 0.570226920000 0.967202430000 0.310859990000 1.000000000000 H7 H 0.758049410000 1.470157510000 0.430606390000 1.000000000000 H8 H 0.945413400000 1.773191110000 0.480198130000 1.000000000000 H9 H 1.396870510000 1.775442400000 0.333530120000 1.000000000000 H10 H 1.084804310000 1.480926970000 0.329289140000 1.000000000000 H11 H 1.357375060000 2.166999910000 0.491314730000 1.000000000000 #END data_mol2_opt_19-QR-19-1978-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 32.4677 _cell_length_b 10.2608 _cell_length_c 4.1024 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.994720480000 0.142579330000 0.967033560000 1.000000000000 C2 C 0.979554840000 0.256105550000 1.125953850000 1.000000000000 C3 C 0.865031940000 -0.578858570000 0.940569080000 1.000000000000 C4 C 0.972484250000 0.029261860000 0.971945210000 1.000000000000 C5 C 0.829462060000 -0.555663020000 1.112224340000 1.000000000000 C6 C 0.942584140000 0.254135140000 1.286213560000 1.000000000000 C7 C 0.821647040000 0.036993390000 1.636670670000 1.000000000000 C8 C 0.796675490000 -0.068096760000 1.657944660000 1.000000000000 C9 C 0.893133940000 -0.475173310000 0.906013240000 1.000000000000 C10 C 0.909883480000 -0.090025780000 1.147818340000 1.000000000000 C11 C 0.786327660000 -0.401082440000 1.425613790000 1.000000000000 C12 C 0.933845240000 0.023424880000 1.136130210000 1.000000000000 C13 C 0.822536160000 -0.430930000000 1.245162880000 1.000000000000 C14 C 0.872159540000 -0.091461200000 1.311001490000 1.000000000000 C15 C 0.918612310000 0.137834660000 1.296192600000 1.000000000000 C16 C 0.859978820000 0.029730440000 1.463694940000 1.000000000000 C17 C 0.807528420000 -0.189981710000 1.509657070000 1.000000000000 C18 C 0.844889780000 -0.204363970000 1.336324390000 1.000000000000 C19 C 0.852651610000 -0.331721110000 1.197984630000 1.000000000000 N1 N 0.887568640000 -0.357500300000 1.027132710000 1.000000000000 N2 N 0.778955490000 -0.287315930000 1.552013000000 1.000000000000 N3 N 0.882431370000 0.138676160000 1.455074520000 1.000000000000 H1 H 1.024088560000 0.146587970000 0.841708080000 1.000000000000 H2 H 0.997651900000 0.344881830000 1.119056220000 1.000000000000 H3 H 0.871696590000 -0.673098120000 0.834080590000 1.000000000000 H4 H 0.983863570000 -0.057646880000 0.851217200000 1.000000000000 H5 H 0.806569240000 -0.631405200000 1.147796380000 1.000000000000 H6 H 0.930390460000 0.339252470000 1.409013350000 1.000000000000 H7 H 0.813991560000 0.129792680000 1.746789600000 1.000000000000 H8 H 0.767567340000 -0.065418960000 1.786545670000 1.000000000000 H9 H 0.921617470000 -0.490253870000 0.771691010000 1.000000000000 H10 H 0.920599430000 -0.177563730000 1.029406950000 1.000000000000 H11 H 0.763258220000 -0.476790090000 1.461870110000 1.000000000000 #END data_mol2_opt_33-QR-33-2853-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.8081 _cell_length_b 16.5419 _cell_length_c 5.2736 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.959950820000 0.568487380000 0.230305770000 1.000000000000 C2 C 0.878571480000 0.558882380000 0.119051310000 1.000000000000 C3 C 1.056690880000 0.888185240000 1.462603950000 1.000000000000 C4 C 0.971589890000 0.621016570000 0.427792440000 1.000000000000 C5 C 0.979864610000 0.922986150000 1.516214930000 1.000000000000 C6 C 0.810645840000 0.601847180000 0.207056060000 1.000000000000 C7 C 0.687256240000 0.792182430000 0.767364980000 1.000000000000 C8 C 0.690160580000 0.845460540000 0.961565830000 1.000000000000 C9 C 1.060131670000 0.831938310000 1.262304180000 1.000000000000 C10 C 0.910936610000 0.721195450000 0.726669190000 1.000000000000 C11 C 0.827315620000 0.935481030000 1.417323660000 1.000000000000 C12 C 0.902387890000 0.666777010000 0.524734720000 1.000000000000 C13 C 0.908497110000 0.901421600000 1.371057510000 1.000000000000 C14 C 0.841431240000 0.764746290000 0.816073280000 1.000000000000 C15 C 0.820458150000 0.657062880000 0.412442470000 1.000000000000 C16 C 0.761968750000 0.749996510000 0.687784410000 1.000000000000 C17 C 0.767551210000 0.861743320000 1.094179000000 1.000000000000 C18 C 0.843680520000 0.822593210000 1.025504020000 1.000000000000 C19 C 0.917797020000 0.843896530000 1.171940590000 1.000000000000 N1 N 0.994612250000 0.810470870000 1.123146850000 1.000000000000 N2 N 0.760209850000 0.917124690000 1.287141000000 1.000000000000 N3 N 0.752706230000 0.698410420000 0.495088370000 1.000000000000 H1 H 1.012765790000 0.533773520000 0.157254580000 1.000000000000 H2 H 0.870720890000 0.516935350000 -0.037191950000 1.000000000000 H3 H 1.113257850000 0.902873330000 1.568870280000 1.000000000000 H4 H 1.033466630000 0.628619960000 0.513528390000 1.000000000000 H5 H 0.972950320000 0.966787980000 1.668009140000 1.000000000000 H6 H 0.748094140000 0.595600140000 0.125525880000 1.000000000000 H7 H 0.629476040000 0.779063870000 0.665045450000 1.000000000000 H8 H 0.634793780000 0.878088540000 1.025842790000 1.000000000000 H9 H 1.119990920000 0.803292570000 1.214747390000 1.000000000000 H10 H 0.971879300000 0.729697090000 0.814781710000 1.000000000000 H11 H 0.820066860000 0.979455640000 1.569531940000 1.000000000000 #END data_mol2_opt_14-QR-14-5620-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.9896 _cell_length_b 9.3279 _cell_length_c 26.6825 _cell_angle_alpha 90.0 _cell_angle_beta 129.1532 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.534120180000 0.275112550000 0.413394940000 1.000000000000 C2 C 0.776411280000 0.333021150000 0.450121020000 1.000000000000 C3 C 0.166201700000 -0.566011310000 0.253351040000 1.000000000000 C4 C 0.486245250000 0.139189360000 0.388768800000 1.000000000000 C5 C 0.383490390000 -0.622353100000 0.271592810000 1.000000000000 C6 C 0.965472920000 0.254197210000 0.461461970000 1.000000000000 C7 C 1.279819020000 -0.170162190000 0.439656060000 1.000000000000 C8 C 1.257403810000 -0.305548590000 0.418444780000 1.000000000000 C9 C 0.170744530000 -0.425028630000 0.273007570000 1.000000000000 C10 C 0.639055820000 -0.085900790000 0.375541220000 1.000000000000 C11 C 0.829740370000 -0.590644920000 0.328974660000 1.000000000000 C12 C 0.678337210000 0.053803230000 0.399584080000 1.000000000000 C13 C 0.599404580000 -0.538278620000 0.308717940000 1.000000000000 C14 C 0.832591040000 -0.165960680000 0.387353880000 1.000000000000 C15 C 0.922283180000 0.112281770000 0.436567190000 1.000000000000 C16 C 1.070585050000 -0.095701820000 0.425211870000 1.000000000000 C17 C 1.025087650000 -0.379216990000 0.380901910000 1.000000000000 C18 C 0.810938750000 -0.312280070000 0.364655660000 1.000000000000 C19 C 0.587006120000 -0.396637470000 0.326486570000 1.000000000000 N1 N 0.369396450000 -0.343694100000 0.307725080000 1.000000000000 N2 N 1.032283620000 -0.516112860000 0.363123480000 1.000000000000 N3 N 1.111242920000 0.037305890000 0.448463610000 1.000000000000 H1 H 0.387454230000 0.339654480000 0.405072820000 1.000000000000 H2 H 0.810383870000 0.440912290000 0.469204800000 1.000000000000 H3 H -0.004304410000 -0.626516600000 0.224819690000 1.000000000000 H4 H 0.301938880000 0.094368150000 0.360735350000 1.000000000000 H5 H 0.392438130000 -0.730284690000 0.257996460000 1.000000000000 H6 H 1.151416570000 0.295899000000 0.489258160000 1.000000000000 H7 H 1.453512040000 -0.112816230000 0.468056510000 1.000000000000 H8 H 1.412089910000 -0.364376980000 0.428660370000 1.000000000000 H9 H 0.001852490000 -0.377123970000 0.259351960000 1.000000000000 H10 H 0.457267010000 -0.132612810000 0.347552010000 1.000000000000 H11 H 0.839624720000 -0.698930540000 0.315456290000 1.000000000000 #END data_mol2_opt_19-QR-19-4404-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.1495 _cell_length_b 33.8283 _cell_length_c 3.9681 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.185302670000 0.255193040000 0.229937520000 1.000000000000 C2 C 0.318213670000 0.267155300000 0.178942550000 1.000000000000 C3 C -0.382108110000 0.398161620000 1.237480860000 1.000000000000 C4 C 0.098695860000 0.279459600000 0.394624540000 1.000000000000 C5 C -0.315633650000 0.432054330000 1.323513980000 1.000000000000 C6 C 0.361815960000 0.303019060000 0.293262720000 1.000000000000 C7 C 0.291979720000 0.425395570000 0.845901680000 1.000000000000 C8 C 0.216463670000 0.452107340000 1.009954670000 1.000000000000 C9 C -0.311487090000 0.368455530000 1.066395100000 1.000000000000 C10 C 0.055635700000 0.342971310000 0.686651230000 1.000000000000 C11 C -0.107282800000 0.470120630000 1.321381060000 1.000000000000 C12 C 0.140410360000 0.317031880000 0.517148780000 1.000000000000 C13 C -0.181376270000 0.435767470000 1.238617850000 1.000000000000 C14 C 0.100509610000 0.379549550000 0.802135810000 1.000000000000 C15 C 0.274323930000 0.329038460000 0.465708040000 1.000000000000 C16 C 0.237595240000 0.388437520000 0.735977460000 1.000000000000 C17 C 0.080114630000 0.444519890000 1.080052950000 1.000000000000 C18 C 0.020052760000 0.408676680000 0.980172990000 1.000000000000 C19 C -0.117779540000 0.404217980000 1.065098680000 1.000000000000 N1 N -0.186036060000 0.371020000000 0.983308570000 1.000000000000 N2 N 0.016599200000 0.474531120000 1.247602280000 1.000000000000 N3 N 0.319730310000 0.364068890000 0.575039030000 1.000000000000 H1 H 0.153121810000 0.226645460000 0.137023510000 1.000000000000 H2 H 0.385208710000 0.247488500000 0.047788030000 1.000000000000 H3 H -0.485256190000 0.393969660000 1.297442420000 1.000000000000 H4 H -0.002787140000 0.270525160000 0.434301050000 1.000000000000 H5 H -0.364312610000 0.456045020000 1.455676700000 1.000000000000 H6 H 0.462492700000 0.312785410000 0.257572990000 1.000000000000 H7 H 0.395012870000 0.430583430000 0.790578580000 1.000000000000 H8 H 0.254801210000 0.480239250000 1.095492850000 1.000000000000 H9 H -0.361133910000 0.341231870000 0.994749170000 1.000000000000 H10 H -0.045680450000 0.334694430000 0.728825240000 1.000000000000 H11 H -0.155737500000 0.494281260000 1.453955090000 1.000000000000 #END data_mol2_opt_33-QR-33-374-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 23.4706 _cell_length_b 14.9062 _cell_length_c 3.9189 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.906333020000 0.151211510000 0.437770440000 1.000000000000 C2 C 0.932961710000 0.069096730000 0.343805700000 1.000000000000 C3 C 0.559299290000 0.270291940000 -0.007613190000 1.000000000000 C4 C 0.850387880000 0.166554070000 0.358241420000 1.000000000000 C5 C 0.539130290000 0.195746970000 -0.174446570000 1.000000000000 C6 C 0.903247180000 0.004146810000 0.172672450000 1.000000000000 C7 C 0.734443940000 -0.106009620000 -0.341239390000 1.000000000000 C8 C 0.679066010000 -0.099443390000 -0.432813000000 1.000000000000 C9 C 0.616711810000 0.269925980000 0.097182530000 1.000000000000 C10 C 0.760674100000 0.112872620000 0.093575600000 1.000000000000 C11 C 0.557676090000 0.043912070000 -0.405251970000 1.000000000000 C12 C 0.818042370000 0.100515040000 0.180402470000 1.000000000000 C13 C 0.576069160000 0.122845700000 -0.233484800000 1.000000000000 C14 C 0.730522490000 0.046352310000 -0.080339930000 1.000000000000 C15 C 0.844922400000 0.017846630000 0.085812320000 1.000000000000 C16 C 0.762118490000 -0.034183880000 -0.162652530000 1.000000000000 C17 C 0.646163450000 -0.020904570000 -0.355660670000 1.000000000000 C18 C 0.670698300000 0.052598130000 -0.181313170000 1.000000000000 C19 C 0.633538470000 0.128247070000 -0.118254720000 1.000000000000 N1 N 0.652319080000 0.202879770000 0.046034940000 1.000000000000 N2 N 0.590555900000 -0.024481630000 -0.464533220000 1.000000000000 N3 N 0.816775960000 -0.047051370000 -0.082025690000 1.000000000000 H1 H 0.930766240000 0.201620240000 0.573217120000 1.000000000000 H2 H 0.977319380000 0.058286410000 0.409339340000 1.000000000000 H3 H 0.532523140000 0.327915020000 0.043412520000 1.000000000000 H4 H 0.829818870000 0.229008180000 0.429184350000 1.000000000000 H5 H 0.495332190000 0.191800530000 -0.261947400000 1.000000000000 H6 H 0.922567080000 -0.058888560000 0.098357480000 1.000000000000 H7 H 0.759968160000 -0.164718600000 -0.397037110000 1.000000000000 H8 H 0.657072700000 -0.152591960000 -0.567390320000 1.000000000000 H9 H 0.634058460000 0.327913370000 0.229759920000 1.000000000000 H10 H 0.739367810000 0.174452400000 0.161647540000 1.000000000000 H11 H 0.513747060000 0.039638640000 -0.493460420000 1.000000000000 #END data_mol2_opt_14-QR-14-3703-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.7838 _cell_length_b 9.1911 _cell_length_c 18.9114 _cell_angle_alpha 90.0 _cell_angle_beta 23.9567 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.610663110000 0.972989450000 0.620329310000 1.000000000000 C2 C 0.668047660000 0.826633250000 0.562852820000 1.000000000000 C3 C -0.041890780000 1.336327230000 0.936263190000 1.000000000000 C4 C 0.506111820000 1.025283860000 0.669091340000 1.000000000000 C5 C -0.072220650000 1.225234250000 0.918428250000 1.000000000000 C6 C 0.619987490000 0.735722920000 0.555230250000 1.000000000000 C7 C 0.319996340000 0.639537450000 0.631439100000 1.000000000000 C8 C 0.216749560000 0.677357720000 0.676766110000 1.000000000000 C9 C 0.064897410000 1.307542200000 0.891578210000 1.000000000000 C10 C 0.346209120000 0.982057940000 0.711775720000 1.000000000000 C11 C -0.022993850000 0.969668240000 0.835651290000 1.000000000000 C12 C 0.453258340000 0.933898180000 0.663029480000 1.000000000000 C13 C 0.003461600000 1.088769110000 0.857072790000 1.000000000000 C14 C 0.297282880000 0.888830340000 0.704112160000 1.000000000000 C15 C 0.511196830000 0.786517150000 0.605056460000 1.000000000000 C16 C 0.363810960000 0.742592380000 0.643398480000 1.000000000000 C17 C 0.147790050000 0.821011390000 0.737904980000 1.000000000000 C18 C 0.185982850000 0.928298500000 0.752451540000 1.000000000000 C19 C 0.109722380000 1.069323870000 0.815057860000 1.000000000000 N1 N 0.137502020000 1.181237670000 0.833945550000 1.000000000000 N2 N 0.044879910000 0.842498230000 0.779192940000 1.000000000000 N3 N 0.465959280000 0.694928490000 0.596381370000 1.000000000000 H1 H 0.650483610000 1.042875610000 0.625228970000 1.000000000000 H2 H 0.750781670000 0.787371290000 0.524849780000 1.000000000000 H3 H -0.097186500000 1.443001970000 0.982845430000 1.000000000000 H4 H 0.461863910000 1.136754580000 0.713075660000 1.000000000000 H5 H -0.153225550000 1.240330150000 0.950533980000 1.000000000000 H6 H 0.661986610000 0.623920630000 0.511925070000 1.000000000000 H7 H 0.373226450000 0.531701710000 0.585089110000 1.000000000000 H8 H 0.181415400000 0.601852540000 0.669243680000 1.000000000000 H9 H 0.091638480000 1.393140350000 0.904061470000 1.000000000000 H10 H 0.300673020000 1.092471640000 0.755941420000 1.000000000000 H11 H -0.104238420000 0.984299990000 0.867755740000 1.000000000000 #END data_mol2_opt_14-QR-14-6175-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9217 _cell_length_b 17.1706 _cell_length_c 20.732 _cell_angle_alpha 90.0 _cell_angle_beta 100.13330000000002 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.709975790000 0.463622380000 0.611981900000 1.000000000000 C2 C 0.778096460000 0.464186780000 0.681694190000 1.000000000000 C3 C 1.336290620000 0.828765080000 0.380415990000 1.000000000000 C4 C 0.816571890000 0.524166730000 0.577442450000 1.000000000000 C5 C 1.503490780000 0.881522390000 0.424839100000 1.000000000000 C6 C 0.950801200000 0.525069810000 0.715405980000 1.000000000000 C7 C 1.521899870000 0.768891470000 0.722509730000 1.000000000000 C8 C 1.642347400000 0.831793420000 0.694342960000 1.000000000000 C9 C 1.200395360000 0.761286560000 0.405104880000 1.000000000000 C10 C 1.112310510000 0.651859340000 0.577760080000 1.000000000000 C11 C 1.702043130000 0.918838690000 0.540716370000 1.000000000000 C12 C 0.997285050000 0.588568350000 0.610808070000 1.000000000000 C13 C 1.532336500000 0.866367550000 0.492389560000 1.000000000000 C14 C 1.288965320000 0.713734440000 0.612365010000 1.000000000000 C15 C 1.065628940000 0.589073900000 0.681027100000 1.000000000000 C16 C 1.342636910000 0.707872830000 0.683079280000 1.000000000000 C17 C 1.595355880000 0.839844000000 0.624457370000 1.000000000000 C18 C 1.420137510000 0.782117760000 0.582567830000 1.000000000000 C19 C 1.387232190000 0.796527290000 0.512987440000 1.000000000000 N1 N 1.223114590000 0.745397110000 0.467918480000 1.000000000000 N2 N 1.732990290000 0.906823860000 0.603366280000 1.000000000000 N3 N 1.234694760000 0.648032220000 0.715353020000 1.000000000000 H1 H 0.572734590000 0.414735630000 0.586395660000 1.000000000000 H2 H 0.691474540000 0.415634530000 0.708110790000 1.000000000000 H3 H 1.307688740000 0.837907290000 0.328056870000 1.000000000000 H4 H 0.765542330000 0.524099670000 0.524284050000 1.000000000000 H5 H 1.613816030000 0.934678610000 0.409019240000 1.000000000000 H6 H 1.005695060000 0.526845930000 0.768449490000 1.000000000000 H7 H 1.554907340000 0.761749400000 0.775137210000 1.000000000000 H8 H 1.778784100000 0.878667050000 0.722857920000 1.000000000000 H9 H 1.066264090000 0.718338400000 0.371266170000 1.000000000000 H10 H 1.064435130000 0.652999870000 0.524909380000 1.000000000000 H11 H 1.813256780000 0.972258240000 0.525068220000 1.000000000000 #END data_mol2_opt_14-QR-14-5577-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.9294 _cell_length_b 4.1149 _cell_length_c 21.552 _cell_angle_alpha 90.0 _cell_angle_beta 48.1133 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.988907230000 0.320008510000 0.141568990000 1.000000000000 C2 C 0.959116110000 0.198461230000 0.102953830000 1.000000000000 C3 C 0.732492100000 -0.037156770000 0.650102620000 1.000000000000 C4 C 0.944745550000 0.254977270000 0.223682570000 1.000000000000 C5 C 0.662833120000 -0.225096510000 0.679867080000 1.000000000000 C6 C 0.885992230000 0.014951900000 0.147036460000 1.000000000000 C7 C 0.646864450000 -0.500920660000 0.395579450000 1.000000000000 C8 C 0.597812590000 -0.583873650000 0.476642780000 1.000000000000 C9 C 0.787391130000 0.062617770000 0.566194030000 1.000000000000 C10 C 0.820935960000 -0.009233710000 0.355757490000 1.000000000000 C11 C 0.578113330000 -0.503283320000 0.653403700000 1.000000000000 C12 C 0.868364760000 0.064621910000 0.271612090000 1.000000000000 C13 C 0.649149420000 -0.309706270000 0.626153550000 1.000000000000 C14 C 0.746499780000 -0.197048850000 0.400397290000 1.000000000000 C15 C 0.838414390000 -0.057565830000 0.232645990000 1.000000000000 C16 C 0.722496430000 -0.306572630000 0.354541570000 1.000000000000 C17 C 0.619372090000 -0.481036010000 0.524332460000 1.000000000000 C18 C 0.692811450000 -0.288151210000 0.488038790000 1.000000000000 C19 C 0.708057230000 -0.198148320000 0.542106300000 1.000000000000 N1 N 0.776409340000 -0.012396640000 0.514387720000 1.000000000000 N2 N 0.563430590000 -0.585496530000 0.605679340000 1.000000000000 N3 N 0.766903610000 -0.238363390000 0.274398840000 1.000000000000 H1 H 1.047001150000 0.464787120000 0.105338910000 1.000000000000 H2 H 0.995070820000 0.252745150000 0.037828790000 1.000000000000 H3 H 0.745614710000 0.033997600000 0.689030400000 1.000000000000 H4 H 0.967112750000 0.346844970000 0.253507450000 1.000000000000 H5 H 0.618058160000 -0.309777450000 0.743917430000 1.000000000000 H6 H 0.862018520000 -0.080264440000 0.119047110000 1.000000000000 H7 H 0.631678070000 -0.576239410000 0.358553220000 1.000000000000 H8 H 0.540470340000 -0.730489500000 0.509182730000 1.000000000000 H9 H 0.843115980000 0.211820260000 0.540646530000 1.000000000000 H10 H 0.842006360000 0.079550680000 0.386662670000 1.000000000000 H11 H 0.533014620000 -0.588907070000 0.717634810000 1.000000000000 #END data_mol2_opt_14-QR-14-4126-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8873 _cell_length_b 10.377 _cell_length_c 36.7022 _cell_angle_alpha 90.0 _cell_angle_beta 68.8321 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.463485410000 0.287230890000 0.502415980000 1.000000000000 C2 C 0.502777100000 0.161109700000 0.515618750000 1.000000000000 C3 C -1.032014140000 0.842908910000 0.645343970000 1.000000000000 C4 C 0.217493400000 0.372241810000 0.526752890000 1.000000000000 C5 C -1.201167250000 0.782360960000 0.680590470000 1.000000000000 C6 C 0.296019960000 0.122550400000 0.552765830000 1.000000000000 C7 C -0.607261980000 0.200209570000 0.677998280000 1.000000000000 C8 C -0.857491270000 0.274878550000 0.704898400000 1.000000000000 C9 C -0.767317800000 0.772622790000 0.615350860000 1.000000000000 C10 C -0.257617900000 0.419065900000 0.591700920000 1.000000000000 C11 C -1.270882560000 0.586390420000 0.721115650000 1.000000000000 C12 C -0.002500530000 0.335644810000 0.565639940000 1.000000000000 C13 C -1.104923750000 0.654201660000 0.685337470000 1.000000000000 C14 C -0.467274200000 0.379371950000 0.629581990000 1.000000000000 C15 C 0.037269470000 0.208565220000 0.578896520000 1.000000000000 C16 C -0.403647200000 0.248971230000 0.639661240000 1.000000000000 C17 C -0.928503380000 0.404708980000 0.696151230000 1.000000000000 C18 C -0.739004420000 0.458973090000 0.658933680000 1.000000000000 C19 C -0.833807500000 0.590477950000 0.653400440000 1.000000000000 N1 N -0.671115150000 0.652791110000 0.618856060000 1.000000000000 N2 N -1.189390410000 0.468209780000 0.726512750000 1.000000000000 N3 N -0.161884490000 0.168211200000 0.615197480000 1.000000000000 H1 H 0.630388290000 0.315506860000 0.472864080000 1.000000000000 H2 H 0.699313440000 0.095272300000 0.495872000000 1.000000000000 H3 H -1.096990830000 0.941248390000 0.640323480000 1.000000000000 H4 H 0.186204160000 0.468559920000 0.516875890000 1.000000000000 H5 H -1.407594520000 0.831123300000 0.704873410000 1.000000000000 H6 H 0.320886170000 0.027077880000 0.563491670000 1.000000000000 H7 H -0.549728850000 0.102056850000 0.684046280000 1.000000000000 H8 H -1.014817120000 0.240699360000 0.734054200000 1.000000000000 H9 H -0.628316210000 0.817664330000 0.587068590000 1.000000000000 H10 H -0.293197830000 0.515284090000 0.582499860000 1.000000000000 H11 H -1.478150320000 0.634955890000 0.745573450000 1.000000000000 #END data_mol2_opt_14-QR-14-2284-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.0205 _cell_length_b 9.3051 _cell_length_c 37.3739 _cell_angle_alpha 90.0 _cell_angle_beta 33.5987 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.640786440000 0.274411660000 0.412756210000 1.000000000000 C2 C 0.325190860000 0.332871780000 0.449436850000 1.000000000000 C3 C 1.327392750000 -0.569439080000 0.253382830000 1.000000000000 C4 C 0.736897660000 0.137813260000 0.388504920000 1.000000000000 C5 C 1.075312080000 -0.625004080000 0.271089280000 1.000000000000 C6 C 0.112503440000 0.253889770000 0.461132410000 1.000000000000 C7 C -0.160584980000 -0.171572980000 0.440260270000 1.000000000000 C8 C -0.094863280000 -0.306983910000 0.418787000000 1.000000000000 C9 C 1.281419090000 -0.428844640000 0.273713200000 1.000000000000 C10 C 0.609225110000 -0.087906340000 0.375794490000 1.000000000000 C11 C 0.515132260000 -0.592250570000 0.328219070000 1.000000000000 C12 C 0.522360630000 0.052302210000 0.399633340000 1.000000000000 C13 C 0.784756440000 -0.540540440000 0.308340820000 1.000000000000 C14 C 0.391778970000 -0.167908690000 0.387741140000 1.000000000000 C15 C 0.204492460000 0.111302840000 0.436605870000 1.000000000000 C16 C 0.077832900000 -0.097203360000 0.425678990000 1.000000000000 C17 C 0.213439410000 -0.380883540000 0.380942190000 1.000000000000 C18 C 0.459322240000 -0.314398130000 0.364914910000 1.000000000000 C19 C 0.759662240000 -0.399261270000 0.326727090000 1.000000000000 N1 N 1.013032530000 -0.347124740000 0.308525630000 1.000000000000 N2 N 0.243467630000 -0.517508520000 0.362641230000 1.000000000000 N3 N -0.008994580000 0.036243550000 0.448785420000 1.000000000000 H1 H 0.804868430000 0.339095710000 0.404144750000 1.000000000000 H2 H 0.253936790000 0.441317930000 0.468195980000 1.000000000000 H3 H 1.555110210000 -0.630291250000 0.224803950000 1.000000000000 H4 H 0.977216820000 0.092589630000 0.360486660000 1.000000000000 H5 H 1.095062840000 -0.732655590000 0.257016940000 1.000000000000 H6 H -0.128979440000 0.295990020000 0.488914720000 1.000000000000 H7 H -0.391647500000 -0.114015980000 0.468850590000 1.000000000000 H8 H -0.269852070000 -0.365641620000 0.428988310000 1.000000000000 H9 H 1.476044490000 -0.381619780000 0.260561000000 1.000000000000 H10 H 0.846980970000 -0.135006880000 0.347806830000 1.000000000000 H11 H 0.533883700000 -0.700225440000 0.314193510000 1.000000000000 #END data_mol2_opt_14-QR-14-3577-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.2715 _cell_length_b 11.0115 _cell_length_c 16.897 _cell_angle_alpha 90.0 _cell_angle_beta 132.8551 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.918828520000 0.370538180000 0.189700750000 1.000000000000 C2 C 0.893610940000 0.249617640000 0.151804850000 1.000000000000 C3 C 0.734645430000 0.993632630000 -0.173589290000 1.000000000000 C4 C 0.887397630000 0.467084310000 0.127640010000 1.000000000000 C5 C 0.679273450000 0.948323220000 -0.268079020000 1.000000000000 C6 C 0.837691440000 0.227642900000 0.052948830000 1.000000000000 C7 C 0.658227650000 0.362252430000 -0.275292590000 1.000000000000 C8 C 0.621659520000 0.449281660000 -0.344443390000 1.000000000000 C9 C 0.776543550000 0.909796590000 -0.096124350000 1.000000000000 C10 C 0.794667570000 0.543493990000 -0.042428870000 1.000000000000 C11 C 0.610385740000 0.769326350000 -0.379754190000 1.000000000000 C12 C 0.828948200000 0.447845260000 0.024238230000 1.000000000000 C13 C 0.666649180000 0.821635290000 -0.283704750000 1.000000000000 C14 C 0.737306080000 0.520614940000 -0.143275350000 1.000000000000 C15 C 0.803656950000 0.325999720000 -0.013818600000 1.000000000000 C16 C 0.716667320000 0.394043670000 -0.173023070000 1.000000000000 C17 C 0.639999680000 0.575783580000 -0.318249810000 1.000000000000 C18 C 0.697542310000 0.613758530000 -0.218754440000 1.000000000000 C19 C 0.711626930000 0.743503190000 -0.200960520000 1.000000000000 N1 N 0.766080490000 0.790912630000 -0.108276260000 1.000000000000 N2 N 0.597464220000 0.653025200000 -0.396832980000 1.000000000000 N3 N 0.748800660000 0.301811170000 -0.110495890000 1.000000000000 H1 H 0.963195550000 0.385604190000 0.268285040000 1.000000000000 H2 H 0.919227340000 0.174429450000 0.202234340000 1.000000000000 H3 H 0.746429830000 1.090246140000 -0.157959290000 1.000000000000 H4 H 0.906325740000 0.559514820000 0.156035550000 1.000000000000 H5 H 0.645080290000 1.008039830000 -0.330985820000 1.000000000000 H6 H 0.817554340000 0.136443660000 0.022335600000 1.000000000000 H7 H 0.645139750000 0.266346820000 -0.293610090000 1.000000000000 H8 H 0.577180530000 0.427975150000 -0.422164510000 1.000000000000 H9 H 0.820917910000 0.942621850000 -0.020381680000 1.000000000000 H10 H 0.812577210000 0.636121270000 -0.015819940000 1.000000000000 H11 H 0.575882440000 0.828910350000 -0.443130770000 1.000000000000 #END data_mol2_opt_14-QR-14-4680-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.5187 _cell_length_b 3.8725 _cell_length_c 30.702 _cell_angle_alpha 90.0 _cell_angle_beta 46.5376 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.051726700000 0.349042590000 0.181339460000 1.000000000000 C2 C -0.043726770000 0.488447220000 0.189787240000 1.000000000000 C3 C 0.661115680000 -0.576376150000 -0.146071130000 1.000000000000 C4 C 0.147260350000 0.202706390000 0.127665320000 1.000000000000 C5 C 0.642466810000 -0.552147330000 -0.183688790000 1.000000000000 C6 C -0.041835170000 0.478804070000 0.144569410000 1.000000000000 C7 C 0.142134250000 0.184491230000 -0.053120630000 1.000000000000 C8 C 0.231265580000 0.049531140000 -0.108192500000 1.000000000000 C9 C 0.572805330000 -0.443646800000 -0.087521780000 1.000000000000 C10 C 0.248268820000 0.041669230000 0.023709390000 1.000000000000 C11 C 0.512950620000 -0.365702260000 -0.199421390000 1.000000000000 C12 C 0.152466350000 0.188047710000 0.079512180000 1.000000000000 C13 C 0.537320070000 -0.397751180000 -0.162608650000 1.000000000000 C14 C 0.249891410000 0.033106830000 -0.022304130000 1.000000000000 C15 C 0.056241910000 0.328459700000 0.088088730000 1.000000000000 C16 C 0.147838030000 0.182293980000 -0.008425700000 1.000000000000 C17 C 0.334094330000 -0.100204900000 -0.123852540000 1.000000000000 C18 C 0.345535620000 -0.112337990000 -0.081998190000 1.000000000000 C19 C 0.452799160000 -0.270134880000 -0.102681010000 1.000000000000 N1 N 0.473615610000 -0.297764680000 -0.066463020000 1.000000000000 N2 N 0.416939840000 -0.225448100000 -0.181465240000 1.000000000000 N3 N 0.055808000000 0.322640830000 0.044488170000 1.000000000000 H1 H 0.048170360000 0.359775180000 0.217835520000 1.000000000000 H2 H -0.118555830000 0.603282730000 0.232654980000 1.000000000000 H3 H 0.740500320000 -0.692900200000 -0.160261710000 1.000000000000 H4 H 0.220352080000 0.095995370000 0.120918140000 1.000000000000 H5 H 0.706997380000 -0.649549660000 -0.229321340000 1.000000000000 H6 H -0.113406700000 0.583133980000 0.149907420000 1.000000000000 H7 H 0.063866540000 0.298697260000 -0.040463640000 1.000000000000 H8 H 0.229418230000 0.047943560000 -0.142808200000 1.000000000000 H9 H 0.584735600000 -0.458865290000 -0.056569840000 1.000000000000 H10 H 0.321910650000 -0.065907990000 0.016009710000 1.000000000000 H11 H 0.577478750000 -0.463015170000 -0.245261070000 1.000000000000 #END data_mol2_opt_14-QR-14-5989-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.241 _cell_length_b 13.3405 _cell_length_c 43.6509 _cell_angle_alpha 90.0 _cell_angle_beta 153.6906 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.089538470000 0.794205750000 0.394457180000 1.000000000000 C2 C 0.265202150000 0.702056580000 0.399874520000 1.000000000000 C3 C 0.848752530000 0.952361890000 0.660837050000 1.000000000000 C4 C 0.223488390000 0.815276570000 0.438723940000 1.000000000000 C5 C 1.155742990000 0.872668540000 0.705274690000 1.000000000000 C6 C 0.570209910000 0.632989480000 0.449263000000 1.000000000000 C7 C 1.476484680000 0.525190470000 0.638295030000 1.000000000000 C8 C 1.638605440000 0.537070250000 0.685267070000 1.000000000000 C9 C 0.658822920000 0.946806660000 0.609793600000 1.000000000000 C10 C 0.689493400000 0.763300970000 0.537462190000 1.000000000000 C11 C 1.582141660000 0.704890890000 0.742618050000 1.000000000000 C12 C 0.540776440000 0.745259560000 0.490845060000 1.000000000000 C13 C 1.267401200000 0.789657000000 0.698229670000 1.000000000000 C14 C 1.001634750000 0.692712790000 0.587830570000 1.000000000000 C15 C 0.717282950000 0.652456950000 0.496229530000 1.000000000000 C16 C 1.155503540000 0.601798210000 0.588250540000 1.000000000000 C17 C 1.496107150000 0.626067080000 0.686751900000 1.000000000000 C18 C 1.179025440000 0.704501030000 0.638849950000 1.000000000000 C19 C 1.058964750000 0.790462260000 0.645100990000 1.000000000000 N1 N 0.756191810000 0.870345710000 0.601863330000 1.000000000000 N2 N 1.692279230000 0.627039940000 0.737563230000 1.000000000000 N3 N 1.017173530000 0.583373340000 0.544216070000 1.000000000000 H1 H -0.151657100000 0.847709390000 0.354908450000 1.000000000000 H2 H 0.154736390000 0.686855480000 0.364300760000 1.000000000000 H3 H 0.752363670000 1.017741080000 0.664243680000 1.000000000000 H4 H 0.090982380000 0.885402640000 0.434887800000 1.000000000000 H5 H 1.314065830000 0.872245190000 0.745705330000 1.000000000000 H6 H 0.708689140000 0.562326340000 0.454415940000 1.000000000000 H7 H 1.580051740000 0.458615560000 0.636364340000 1.000000000000 H8 H 1.881456630000 0.480592500000 0.723664110000 1.000000000000 H9 H 0.414300630000 1.008599490000 0.573738270000 1.000000000000 H10 H 0.562259070000 0.832538390000 0.534593790000 1.000000000000 H11 H 1.742037310000 0.704142990000 0.783285920000 1.000000000000 #END data_mol2_opt_14-QR-14-1297-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 35.2008 _cell_length_b 4.0069 _cell_length_c 102.5903 _cell_angle_alpha 90.0 _cell_angle_beta 5.4278 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.219804260000 0.625142390000 0.009622000000 1.000000000000 C2 C 0.600802750000 0.780054030000 -0.122200470000 1.000000000000 C3 C -1.579023120000 0.598842990000 0.565056480000 1.000000000000 C4 C -0.057578260000 0.629893300000 0.094525670000 1.000000000000 C5 C -1.411841670000 0.765995400000 0.497598610000 1.000000000000 C6 C 0.696721980000 0.936238990000 -0.166414860000 1.000000000000 C7 C 0.380836160000 1.277625740000 -0.101526430000 1.000000000000 C8 C 0.135507910000 1.298212230000 -0.028196180000 1.000000000000 C9 C -1.346470850000 0.565388520000 0.497017010000 1.000000000000 C10 C -0.241671980000 0.801214030000 0.134962380000 1.000000000000 C11 C -0.831186330000 1.071390140000 0.290038560000 1.000000000000 C12 C 0.031375020000 0.789891610000 0.052074570000 1.000000000000 C13 C -1.020019370000 0.895635740000 0.364914110000 1.000000000000 C14 C -0.142101750000 0.960208740000 0.089283450000 1.000000000000 C15 C 0.415202370000 0.945922750000 -0.080711740000 1.000000000000 C16 C 0.253598690000 1.109082930000 -0.046438950000 1.000000000000 C17 C -0.258630760000 1.153590550000 0.106565800000 1.000000000000 C18 C -0.404437320000 0.984756260000 0.167508110000 1.000000000000 C19 C -0.806392060000 0.849870730000 0.303841830000 1.000000000000 N1 N -0.979494730000 0.683503030000 0.373052810000 1.000000000000 N2 N -0.470893000000 1.194676040000 0.167696470000 1.000000000000 N3 N 0.517343680000 1.100755420000 -0.126733610000 1.000000000000 H1 H 0.150910770000 0.503003530000 0.042314770000 1.000000000000 H2 H 0.816247000000 0.773355550000 -0.187870680000 1.000000000000 H3 H -1.878993850000 0.495010960000 0.667089770000 1.000000000000 H4 H -0.348614520000 0.512206650000 0.195153710000 1.000000000000 H5 H -1.575211400000 0.800499230000 0.544348950000 1.000000000000 H6 H 0.984646880000 1.055942700000 -0.266278400000 1.000000000000 H7 H 0.679244270000 1.385018330000 -0.203369820000 1.000000000000 H8 H 0.223637890000 1.423494710000 -0.067202350000 1.000000000000 H9 H -1.469897650000 0.434607390000 0.547558720000 1.000000000000 H10 H -0.532763760000 0.685781240000 0.235388310000 1.000000000000 H11 H -0.993969610000 1.106555210000 0.336535130000 1.000000000000 #END data_mol2_opt_14-QR-14-4109-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8724 _cell_length_b 18.9485 _cell_length_c 18.8336 _cell_angle_alpha 90.0 _cell_angle_beta 99.408 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.644778340000 0.026137460000 0.617441590000 1.000000000000 C2 C 0.552224490000 0.016878430000 0.686912420000 1.000000000000 C3 C 1.332025390000 -0.310988210000 0.375913000000 1.000000000000 C4 C 0.754301180000 -0.030121000000 0.581313820000 1.000000000000 C5 C 1.325694340000 -0.369673920000 0.418479630000 1.000000000000 C6 C 0.570978530000 -0.048219450000 0.718812730000 1.000000000000 C7 C 0.815416830000 -0.293230820000 0.718911550000 1.000000000000 C8 C 0.917138830000 -0.352936870000 0.688885140000 1.000000000000 C9 C 1.231343330000 -0.246071580000 0.402725750000 1.000000000000 C10 C 0.886933070000 -0.158000570000 0.577981230000 1.000000000000 C11 C 1.208876080000 -0.421632200000 0.532823390000 1.000000000000 C12 C 0.777032250000 -0.098723840000 0.612752550000 1.000000000000 C13 C 1.220284770000 -0.362819360000 0.486311640000 1.000000000000 C14 C 0.904919330000 -0.224305120000 0.610679480000 1.000000000000 C15 C 0.683836220000 -0.107971020000 0.682740260000 1.000000000000 C16 C 0.804743530000 -0.227186430000 0.681376080000 1.000000000000 C17 C 1.017862890000 -0.352455360000 0.618886200000 1.000000000000 C18 C 1.014831720000 -0.289245100000 0.578902890000 1.000000000000 C19 C 1.122473600000 -0.295050550000 0.509100010000 1.000000000000 N1 N 1.131410990000 -0.237905240000 0.465848180000 1.000000000000 N2 N 1.113641270000 -0.417250480000 0.595718340000 1.000000000000 N3 N 0.699592400000 -0.171247370000 0.715289650000 1.000000000000 H1 H 0.627728380000 0.078222000000 0.593304080000 1.000000000000 H2 H 0.466039630000 0.062142180000 0.714599770000 1.000000000000 H3 H 1.411181210000 -0.313666010000 0.323427490000 1.000000000000 H4 H 0.825198980000 -0.023433890000 0.528323190000 1.000000000000 H5 H 1.400313770000 -0.421238470000 0.400991300000 1.000000000000 H6 H 0.501999660000 -0.056605850000 0.771638350000 1.000000000000 H7 H 0.738351500000 -0.292527690000 0.771645790000 1.000000000000 H8 H 0.927381410000 -0.403504890000 0.715915660000 1.000000000000 H9 H 1.233578980000 -0.198555670000 0.370410620000 1.000000000000 H10 H 0.958628330000 -0.152569170000 0.525257580000 1.000000000000 H11 H 1.283453260000 -0.473496440000 0.515489540000 1.000000000000 #END data_mol2_opt_14-QR-14-16-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.3438 _cell_length_b 5.353 _cell_length_c 17.6305 _cell_angle_alpha 90.0 _cell_angle_beta 91.8085 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.427379200000 0.999988720000 0.650176090000 1.000000000000 C2 C 0.352711610000 0.839575220000 0.626947870000 1.000000000000 C3 C 0.368731160000 2.168803710000 0.972955160000 1.000000000000 C4 C 0.413568190000 1.185097570000 0.702192590000 1.000000000000 C5 C 0.277328420000 2.156862470000 0.993650620000 1.000000000000 C6 C 0.265978330000 0.867283680000 0.656061650000 1.000000000000 C7 C 0.054724200000 1.273854460000 0.816389860000 1.000000000000 C8 C 0.032117670000 1.447731910000 0.868298320000 1.000000000000 C9 C 0.398891510000 1.995416170000 0.918852770000 1.000000000000 C10 C 0.306554940000 1.405924530000 0.787291610000 1.000000000000 C11 C 0.122801930000 1.953053380000 0.979555020000 1.000000000000 C12 C 0.324260110000 1.219663120000 0.733812990000 1.000000000000 C13 C 0.218109490000 1.974386380000 0.960491590000 1.000000000000 C14 C 0.218027130000 1.433088230000 0.816931250000 1.000000000000 C15 C 0.249104750000 1.058005740000 0.710347630000 1.000000000000 C16 C 0.147671720000 1.259339770000 0.788962990000 1.000000000000 C17 C 0.099746820000 1.623155960000 0.897617660000 1.000000000000 C18 C 0.192584200000 1.620349110000 0.872967230000 1.000000000000 C19 C 0.254593650000 1.806328360000 0.906235150000 1.000000000000 N1 N 0.345325640000 1.822603720000 0.886830980000 1.000000000000 N2 N 0.066184400000 1.787486870000 0.950053450000 1.000000000000 N3 N 0.163321480000 1.080896770000 0.738016110000 1.000000000000 H1 H 0.495444050000 0.974303280000 0.626299330000 1.000000000000 H2 H 0.365149350000 0.694076080000 0.585686780000 1.000000000000 H3 H 0.416812330000 2.305777910000 0.996873920000 1.000000000000 H4 H 0.470200270000 1.308031140000 0.720163010000 1.000000000000 H5 H 0.249711270000 2.285098130000 1.034998550000 1.000000000000 H6 H 0.208040400000 0.747576530000 0.639274790000 1.000000000000 H7 H 0.004695550000 1.139848470000 0.793615090000 1.000000000000 H8 H -0.037402350000 1.462884080000 0.890057910000 1.000000000000 H9 H 0.470830080000 1.999816180000 0.901166610000 1.000000000000 H10 H 0.361849440000 1.530224820000 0.805977220000 1.000000000000 H11 H 0.094779850000 2.081319960000 1.021044370000 1.000000000000 #END data_mol2_opt_14-QR-14-4438-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 23.3732 _cell_length_b 3.7648 _cell_length_c 21.2402 _cell_angle_alpha 90.0 _cell_angle_beta 133.3078 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.999607790000 0.712645600000 0.139185630000 1.000000000000 C2 C 0.974565890000 0.724846430000 0.056405220000 1.000000000000 C3 C 0.709271210000 -0.040489080000 0.218231210000 1.000000000000 C4 C 0.950137360000 0.589486620000 0.147748970000 1.000000000000 C5 C 0.639935700000 -0.136593470000 0.137465890000 1.000000000000 C6 C 0.900798330000 0.614138400000 -0.015960910000 1.000000000000 C7 C 0.650217360000 0.144275490000 -0.154484100000 1.000000000000 C8 C 0.596053860000 0.015406860000 -0.154765850000 1.000000000000 C9 C 0.769350320000 0.098137790000 0.225101530000 1.000000000000 C10 C 0.820101430000 0.342859730000 0.079230320000 1.000000000000 C11 C 0.561267520000 -0.187787230000 -0.019570420000 1.000000000000 C12 C 0.872906170000 0.471708570000 0.073910610000 1.000000000000 C13 C 0.631667560000 -0.093573140000 0.065648980000 1.000000000000 C14 C 0.744990860000 0.229578380000 0.005261580000 1.000000000000 C15 C 0.847749490000 0.484250450000 -0.009435320000 1.000000000000 C16 C 0.726149260000 0.254945720000 -0.075263890000 1.000000000000 C17 C 0.612356720000 -0.014881770000 -0.076405900000 1.000000000000 C18 C 0.685832380000 0.090218060000 0.003991850000 1.000000000000 C19 C 0.695581120000 0.048654020000 0.078616220000 1.000000000000 N1 N 0.763489310000 0.141557090000 0.159278640000 1.000000000000 N2 N 0.551536210000 -0.151284290000 -0.087255350000 1.000000000000 N3 N 0.775719050000 0.377144300000 -0.081505580000 1.000000000000 H1 H 1.058319490000 0.801809470000 0.195537970000 1.000000000000 H2 H 1.014685210000 0.823274800000 0.051052470000 1.000000000000 H3 H 0.718335420000 -0.068577970000 0.275291660000 1.000000000000 H4 H 0.968861250000 0.579403880000 0.210676920000 1.000000000000 H5 H 0.591339880000 -0.244893470000 0.127764620000 1.000000000000 H6 H 0.880375320000 0.620876510000 -0.079665350000 1.000000000000 H7 H 0.639035920000 0.169047670000 -0.212919550000 1.000000000000 H8 H 0.538336230000 -0.070392720000 -0.213530560000 1.000000000000 H9 H 0.824984540000 0.177072310000 0.288104670000 1.000000000000 H10 H 0.837486970000 0.330435100000 0.141148410000 1.000000000000 H11 H 0.512340610000 -0.296681830000 -0.029617730000 1.000000000000 #END data_mol2_opt_14-QR-14-4172-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 33.5368 _cell_length_b 3.8267 _cell_length_c 21.4725 _cell_angle_alpha 90.0 _cell_angle_beta 29.3369 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.997216710000 0.176604530000 0.384231760000 1.000000000000 C2 C 1.028878830000 0.048521080000 0.283827780000 1.000000000000 C3 C 1.266104840000 0.156055300000 0.357213580000 1.000000000000 C4 C 1.043356730000 0.165479170000 0.374447860000 1.000000000000 C5 C 1.340042170000 0.012222890000 0.241281490000 1.000000000000 C6 C 1.105784280000 -0.087805120000 0.175974580000 1.000000000000 C7 C 1.357087580000 -0.398578980000 -0.073224860000 1.000000000000 C8 C 1.408864210000 -0.422613970000 -0.094977220000 1.000000000000 C9 C 1.207856510000 0.190960090000 0.388786400000 1.000000000000 C10 C 1.173434250000 0.008876050000 0.248833910000 1.000000000000 C11 C 1.429888530000 -0.244313540000 0.038464140000 1.000000000000 C12 C 1.123722690000 0.025627230000 0.263595540000 1.000000000000 C13 C 1.354600600000 -0.093292510000 0.159574470000 1.000000000000 C14 C 1.251885580000 -0.129730350000 0.138544140000 1.000000000000 C15 C 1.155529080000 -0.103399520000 0.162552680000 1.000000000000 C16 C 1.277361940000 -0.252175930000 0.043128990000 1.000000000000 C17 C 1.386126800000 -0.303777290000 -0.003084690000 1.000000000000 C18 C 1.308444580000 -0.157761990000 0.113845800000 1.000000000000 C19 C 1.292155130000 -0.047901590000 0.199281070000 1.000000000000 N1 N 1.219574610000 0.095078390000 0.314557950000 1.000000000000 N2 N 1.445376120000 -0.345039750000 -0.039193410000 1.000000000000 N3 N 1.230788860000 -0.238336950000 0.055654160000 1.000000000000 H1 H 0.936128120000 0.283368120000 0.468706620000 1.000000000000 H2 H 0.991321690000 0.059847520000 0.293488820000 1.000000000000 H3 H 1.252132610000 0.240870210000 0.423148730000 1.000000000000 H4 H 1.019595690000 0.262756670000 0.450636520000 1.000000000000 H5 H 1.387510240000 -0.022049000000 0.211259630000 1.000000000000 H6 H 1.131236680000 -0.186946510000 0.098270660000 1.000000000000 H7 H 1.373131910000 -0.486666670000 -0.141393920000 1.000000000000 H8 H 1.469391210000 -0.531530950000 -0.181915970000 1.000000000000 H9 H 1.148660400000 0.303627030000 0.479890480000 1.000000000000 H10 H 1.151050530000 0.104161830000 0.323383070000 1.000000000000 H11 H 1.477720940000 -0.279140080000 0.007911700000 1.000000000000 #END data_mol2_opt_14-QR-14-7069-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.8216 _cell_length_b 9.6079 _cell_length_c 16.338 _cell_angle_alpha 90.0 _cell_angle_beta 93.923 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.167187430000 0.563206900000 0.765437710000 1.000000000000 C2 C 0.216258360000 0.703378060000 0.757733560000 1.000000000000 C3 C -0.485780930000 0.181973800000 0.428635010000 1.000000000000 C4 C 0.061520040000 0.507824100000 0.709397720000 1.000000000000 C5 C -0.524124110000 0.283162680000 0.371550510000 1.000000000000 C6 C 0.158904700000 0.785187080000 0.694380580000 1.000000000000 C7 C -0.161864910000 0.855696350000 0.453349420000 1.000000000000 C8 C -0.265754940000 0.813460640000 0.393848870000 1.000000000000 C9 C -0.378509030000 0.216299460000 0.493324600000 1.000000000000 C10 C -0.108918230000 0.537923240000 0.583534890000 1.000000000000 C11 C -0.490989410000 0.524451090000 0.322652740000 1.000000000000 C12 C -0.000751170000 0.589732220000 0.642570780000 1.000000000000 C13 C -0.455725270000 0.415436690000 0.379734400000 1.000000000000 C14 C -0.166829080000 0.621686040000 0.518943860000 1.000000000000 C15 C 0.048739950000 0.730918700000 0.634899370000 1.000000000000 C16 C -0.108541930000 0.762434410000 0.517583820000 1.000000000000 C17 C -0.326241350000 0.674810740000 0.392793220000 1.000000000000 C18 C -0.279274820000 0.577473960000 0.454292460000 1.000000000000 C19 C -0.348192010000 0.440983970000 0.447133520000 1.000000000000 N1 N -0.312495420000 0.338878620000 0.502694170000 1.000000000000 N2 N -0.430366020000 0.647645630000 0.328343530000 1.000000000000 N3 N -0.005565500000 0.813497760000 0.573332370000 1.000000000000 H1 H 0.214302290000 0.500495460000 0.816152990000 1.000000000000 H2 H 0.300094590000 0.745208930000 0.802786250000 1.000000000000 H3 H -0.535352200000 0.078864680000 0.424904040000 1.000000000000 H4 H 0.023628090000 0.401015350000 0.714898660000 1.000000000000 H5 H -0.606067320000 0.263430040000 0.320262370000 1.000000000000 H6 H 0.194433620000 0.892157540000 0.687203000000 1.000000000000 H7 H -0.114853320000 0.959847620000 0.455183230000 1.000000000000 H8 H -0.307915160000 0.881500200000 0.344595880000 1.000000000000 H9 H -0.345673650000 0.138616240000 0.539609200000 1.000000000000 H10 H -0.148193580000 0.432005590000 0.587800480000 1.000000000000 H11 H -0.573143150000 0.505114250000 0.271063290000 1.000000000000 #END data_mol2_opt_15-QR-15-12370-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 49.0646 _cell_length_b 3.8536 _cell_length_c 21.3869 _cell_angle_alpha 90.0 _cell_angle_beta 42.71410000000001 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,+y,1/2-z 4 +x,-y,1/2+z 5 1/2-x,1/2-y,-z 6 1/2+x,1/2+y,+z 7 1/2-x,1/2+y,1/2-z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.251861830000 0.360160080000 0.886724500000 1.000000000000 C2 C 0.265773470000 0.356882970000 0.800370810000 1.000000000000 C3 C 0.387990220000 1.197327040000 0.958858050000 1.000000000000 C4 C 0.275184100000 0.497753730000 0.893933180000 1.000000000000 C5 C 0.422894230000 1.315309090000 0.873161600000 1.000000000000 C6 C 0.302609230000 0.490697720000 0.723161440000 1.000000000000 C7 C 0.425124800000 1.037008400000 0.571772050000 1.000000000000 C8 C 0.450872290000 1.181800410000 0.569720840000 1.000000000000 C9 C 0.359283830000 1.040949820000 0.967889320000 1.000000000000 C10 C 0.338681440000 0.783991970000 0.818848120000 1.000000000000 C11 C 0.464094410000 1.392588500000 0.708334840000 1.000000000000 C12 C 0.313700830000 0.639681840000 0.815091290000 1.000000000000 C13 C 0.428571240000 1.276085060000 0.798676690000 1.000000000000 C14 C 0.376187450000 0.920785020000 0.739950360000 1.000000000000 C15 C 0.327681880000 0.636111340000 0.728147700000 1.000000000000 C16 C 0.387100820000 0.902485640000 0.656123160000 1.000000000000 C17 C 0.441211250000 1.205788470000 0.651238910000 1.000000000000 C18 C 0.404337800000 1.077569940000 0.736707690000 1.000000000000 C19 C 0.397892270000 1.114859050000 0.814136360000 1.000000000000 N1 N 0.363670080000 1.000502630000 0.899678440000 1.000000000000 N2 N 0.470371480000 1.360248410000 0.638063850000 1.000000000000 N3 N 0.363682350000 0.765800720000 0.651304650000 1.000000000000 H1 H 0.222574150000 0.252628260000 0.946890550000 1.000000000000 H2 H 0.246820400000 0.246716570000 0.796170740000 1.000000000000 H3 H 0.382295300000 1.221670210000 1.018117240000 1.000000000000 H4 H 0.264756660000 0.501142990000 0.959568230000 1.000000000000 H5 H 0.446216540000 1.438051060000 0.861570860000 1.000000000000 H6 H 0.313863300000 0.491167940000 0.656668320000 1.000000000000 H7 H 0.431864160000 1.016644150000 0.511015310000 1.000000000000 H8 H 0.479736180000 1.285692560000 0.507110560000 1.000000000000 H9 H 0.331323250000 0.944501580000 1.034785290000 1.000000000000 H10 H 0.328914310000 0.790134780000 0.883396600000 1.000000000000 H11 H 0.487581520000 1.516026130000 0.696377320000 1.000000000000 #END data_mol2_opt_14-QR-14-5696-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.8766 _cell_length_b 9.5765 _cell_length_c 38.0399 _cell_angle_alpha 90.0 _cell_angle_beta 154.7317 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.107812780000 0.059280230000 0.235040020000 1.000000000000 C2 C 0.184562710000 0.200205820000 0.242187170000 1.000000000000 C3 C 0.804075980000 -0.319498230000 0.572301210000 1.000000000000 C4 C 0.227920430000 0.004138080000 0.291352110000 1.000000000000 C5 C 0.987703800000 -0.216667540000 0.628337580000 1.000000000000 C6 C 0.379303000000 0.282972040000 0.305288680000 1.000000000000 C7 C 1.019995670000 0.356390090000 0.545844090000 1.000000000000 C8 C 1.151912890000 0.314991240000 0.605015390000 1.000000000000 C9 C 0.657315440000 -0.286433100000 0.508340280000 1.000000000000 C10 C 0.559832890000 0.035703940000 0.417014920000 1.000000000000 C11 C 1.209136860000 0.026544500000 0.675977300000 1.000000000000 C12 C 0.431319270000 0.087083640000 0.357877210000 1.000000000000 C13 C 1.021737510000 -0.084025000000 0.619837600000 1.000000000000 C14 C 0.757697030000 0.120619650000 0.481154960000 1.000000000000 C15 C 0.508529500000 0.229001650000 0.365017870000 1.000000000000 C16 C 0.819125880000 0.261940970000 0.482089430000 1.000000000000 C17 C 1.096634340000 0.175982100000 0.606290350000 1.000000000000 C18 C 0.902292360000 0.077203440000 0.545575880000 1.000000000000 C19 C 0.864334510000 -0.059770650000 0.553161350000 1.000000000000 N1 N 0.684267160000 -0.163519920000 0.498666530000 1.000000000000 N2 N 1.246275190000 0.149988860000 0.670116140000 1.000000000000 N3 N 0.698817570000 0.312571810000 0.426277560000 1.000000000000 H1 H -0.046961310000 -0.004181090000 0.184511820000 1.000000000000 H2 H 0.086814610000 0.241849420000 0.196905280000 1.000000000000 H3 H 0.771046670000 -0.422970410000 0.576333160000 1.000000000000 H4 H 0.170300060000 -0.103225470000 0.286257530000 1.000000000000 H5 H 1.107339880000 -0.235412950000 0.679071550000 1.000000000000 H6 H 0.441226470000 0.390520080000 0.312053320000 1.000000000000 H7 H 1.058758430000 0.460825350000 0.543818580000 1.000000000000 H8 H 1.304076620000 0.384017960000 0.653811090000 1.000000000000 H9 H 0.510468910000 -0.365481940000 0.462949360000 1.000000000000 H10 H 0.505646420000 -0.070737070000 0.413135750000 1.000000000000 H11 H 1.329582400000 0.008224790000 0.726983460000 1.000000000000 #END data_mol2_opt_15-QR-15-5242-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 45.6449 _cell_length_b 3.972 _cell_length_c 21.6206 _cell_angle_alpha 90.0 _cell_angle_beta 134.0212 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,+y,1/2-z 4 +x,-y,1/2+z 5 1/2-x,1/2-y,-z 6 1/2+x,1/2+y,+z 7 1/2-x,1/2+y,1/2-z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.254315300000 1.060789110000 0.871713020000 1.000000000000 C2 C 0.269065760000 0.949571890000 0.951764860000 1.000000000000 C3 C 0.380476870000 0.712899910000 0.718554530000 1.000000000000 C4 C 0.276041390000 0.997905960000 0.850797700000 1.000000000000 C5 C 0.414869770000 0.537673900000 0.785530680000 1.000000000000 C6 C 0.305131630000 0.778302670000 1.009163530000 1.000000000000 C7 C 0.422984530000 0.292528150000 1.092344370000 1.000000000000 C8 C 0.447144940000 0.212840530000 1.079309690000 1.000000000000 C9 C 0.353419410000 0.808419550000 0.726293450000 1.000000000000 C10 C 0.337056260000 0.748960850000 0.890467610000 1.000000000000 C11 C 0.456744500000 0.280942280000 0.929718180000 1.000000000000 C12 C 0.313713530000 0.820150210000 0.908869980000 1.000000000000 C13 C 0.421673600000 0.461239550000 0.858320370000 1.000000000000 C14 C 0.373776050000 0.573600010000 0.949143720000 1.000000000000 C15 C 0.328541970000 0.708365720000 0.989492440000 1.000000000000 C16 C 0.385670940000 0.473812010000 1.028400440000 1.000000000000 C17 C 0.436461720000 0.306288750000 1.001623520000 1.000000000000 C18 C 0.400216620000 0.486193850000 0.935953460000 1.000000000000 C19 C 0.392637910000 0.567650980000 0.860633430000 1.000000000000 N1 N 0.358887890000 0.740790640000 0.793422180000 1.000000000000 N2 N 0.464032110000 0.206578090000 0.997889240000 1.000000000000 N3 N 0.363815280000 0.539659230000 1.046987840000 1.000000000000 H1 H 0.225663750000 1.195957160000 0.827322550000 1.000000000000 H2 H 0.251376210000 1.001940600000 0.967063300000 1.000000000000 H3 H 0.373961420000 0.777416720000 0.661346680000 1.000000000000 H4 H 0.264966510000 1.081936560000 0.789862010000 1.000000000000 H5 H 0.436939420000 0.456888080000 0.783605440000 1.000000000000 H6 H 0.316998260000 0.691109300000 1.070492320000 1.000000000000 H7 H 0.430513510000 0.224146220000 1.150506190000 1.000000000000 H8 H 0.475437230000 0.075979930000 1.126369060000 1.000000000000 H9 H 0.325905690000 0.947625400000 0.674449880000 1.000000000000 H10 H 0.326621280000 0.830094480000 0.830252030000 1.000000000000 H11 H 0.478974760000 0.199265240000 0.928063400000 1.000000000000 #END data_mol2_opt_14-QR-14-5042-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8728 _cell_length_b 20.753 _cell_length_c 19.5974 _cell_angle_alpha 90.0 _cell_angle_beta 61.9288 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.399384720000 0.376067460000 0.450204850000 1.000000000000 C2 C 0.507852950000 0.311601540000 0.456025180000 1.000000000000 C3 C -0.268321740000 0.650406240000 0.813828920000 1.000000000000 C4 C 0.293855120000 0.417924890000 0.510762850000 1.000000000000 C5 C -0.241248800000 0.618050130000 0.872263420000 1.000000000000 C6 C 0.508619650000 0.290303610000 0.522056150000 1.000000000000 C7 C 0.313622390000 0.323585720000 0.776947130000 1.000000000000 C8 C 0.218092400000 0.360069960000 0.840500570000 1.000000000000 C9 C -0.175712010000 0.616299430000 0.745201750000 1.000000000000 C10 C 0.186333040000 0.438500520000 0.643994930000 1.000000000000 C11 C -0.090697110000 0.516911240000 0.919916730000 1.000000000000 C12 C 0.291281700000 0.397535070000 0.580443450000 1.000000000000 C13 C -0.123603510000 0.552964980000 0.861502250000 1.000000000000 C14 C 0.188366370000 0.416587550000 0.711148010000 1.000000000000 C15 C 0.400479340000 0.332582380000 0.586237240000 1.000000000000 C16 C 0.303354580000 0.350109620000 0.710326280000 1.000000000000 C17 C 0.103277690000 0.426189550000 0.843688710000 1.000000000000 C18 C 0.085300880000 0.455452870000 0.780287240000 1.000000000000 C19 C -0.035232740000 0.522271720000 0.790108760000 1.000000000000 N1 N -0.064747430000 0.555487910000 0.733321610000 1.000000000000 N2 N 0.016218680000 0.456848370000 0.912051670000 1.000000000000 N3 N 0.404034480000 0.310415260000 0.650312140000 1.000000000000 H1 H 0.401098090000 0.391796280000 0.397296130000 1.000000000000 H2 H 0.590556290000 0.279227240000 0.407368050000 1.000000000000 H3 H -0.357500010000 0.700415220000 0.819447570000 1.000000000000 H4 H 0.210902740000 0.467146750000 0.506705520000 1.000000000000 H5 H -0.308712640000 0.641544500000 0.926591670000 1.000000000000 H6 H 0.589964770000 0.241468750000 0.527888250000 1.000000000000 H7 H 0.401102090000 0.273625170000 0.773423080000 1.000000000000 H8 H 0.223588980000 0.341365290000 0.891555400000 1.000000000000 H9 H -0.194337460000 0.640471210000 0.697800190000 1.000000000000 H10 H 0.102898060000 0.487638890000 0.641222090000 1.000000000000 H11 H -0.158013520000 0.540296790000 0.974535450000 1.000000000000 #END data_mol2_opt_33-QR-33-1201-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 22.8258 _cell_length_b 5.3538 _cell_length_c 11.2019 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.770681320000 0.441109820000 0.840949990000 1.000000000000 C2 C 0.767614300000 0.471198070000 0.714904670000 1.000000000000 C3 C 0.580807830000 -0.678803610000 1.217652110000 1.000000000000 C4 C 0.738984180000 0.257805380000 0.896485660000 1.000000000000 C5 C 0.550425660000 -0.806636790000 1.131241320000 1.000000000000 C6 C 0.733025320000 0.318004410000 0.647065290000 1.000000000000 C7 C 0.599699740000 -0.354947770000 0.606432300000 1.000000000000 C8 C 0.566612240000 -0.543432520000 0.650076790000 1.000000000000 C9 C 0.616431500000 -0.478183820000 1.180885000000 1.000000000000 C10 C 0.669288520000 -0.096111770000 0.881359110000 1.000000000000 C11 C 0.525550570000 -0.858266850000 0.917526730000 1.000000000000 C12 C 0.702501710000 0.094564390000 0.828861630000 1.000000000000 C13 C 0.555968230000 -0.733384240000 1.010932940000 1.000000000000 C14 C 0.634174620000 -0.252186950000 0.811755590000 1.000000000000 C15 C 0.699438560000 0.125130690000 0.701913140000 1.000000000000 C16 C 0.634539520000 -0.203462090000 0.684657030000 1.000000000000 C17 C 0.565073250000 -0.598402050000 0.775390260000 1.000000000000 C18 C 0.598134840000 -0.456345600000 0.857740090000 1.000000000000 C19 C 0.593054050000 -0.528191700000 0.981819900000 1.000000000000 N1 N 0.622569770000 -0.405121080000 1.069215280000 1.000000000000 N2 N 0.529543300000 -0.795632690000 0.805738160000 1.000000000000 N3 N 0.665890260000 -0.022598780000 0.633172840000 1.000000000000 H1 H 0.798397060000 0.564783320000 0.892741750000 1.000000000000 H2 H 0.793089620000 0.617553570000 0.672680900000 1.000000000000 H3 H 0.577918910000 -0.728214920000 1.311211400000 1.000000000000 H4 H 0.741129470000 0.233804410000 0.992555380000 1.000000000000 H5 H 0.522206240000 -0.962890270000 1.153656280000 1.000000000000 H6 H 0.729953250000 0.337200770000 0.551007520000 1.000000000000 H7 H 0.601455480000 -0.310638780000 0.512182290000 1.000000000000 H8 H 0.539947000000 -0.660896660000 0.593173300000 1.000000000000 H9 H 0.641056710000 -0.372897310000 1.247039550000 1.000000000000 H10 H 0.670766870000 -0.123365240000 0.976732080000 1.000000000000 H11 H 0.497188090000 -1.015249420000 0.939596050000 1.000000000000 #END data_mol2_opt_2-QR-2-5793-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.1222 _cell_length_b 26.8568 _cell_length_c 4.0848 _cell_angle_alpha 125.66370000000002 _cell_angle_beta 125.7076 _cell_angle_gamma 26.8763 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.973040870000 0.588730880000 0.460640100000 1.000000000000 C2 C 0.800436500000 0.669349000000 0.229589450000 1.000000000000 C3 C 1.525839110000 0.626350480000 1.590594840000 1.000000000000 C4 C 1.055324510000 0.599180110000 0.634264280000 1.000000000000 C5 C 1.412543210000 0.721810480000 1.497117390000 1.000000000000 C6 C 0.713761030000 0.758528260000 0.176709380000 1.000000000000 C7 C 0.682905890000 0.969095030000 0.391853480000 1.000000000000 C8 C 0.748873660000 0.989363920000 0.548833900000 1.000000000000 C9 C 1.469004170000 0.597927260000 1.439210160000 1.000000000000 C10 C 1.047605260000 0.705523000000 0.758153500000 1.000000000000 C11 C 1.123453430000 0.886278010000 1.149776010000 1.000000000000 C12 C 0.969279030000 0.690928330000 0.586170700000 1.000000000000 C13 C 1.246294260000 0.786701560000 1.257058430000 1.000000000000 C14 C 0.958521090000 0.796739580000 0.704051970000 1.000000000000 C15 C 0.795446200000 0.772050620000 0.353256470000 1.000000000000 C16 C 0.783882830000 0.873049520000 0.462858890000 1.000000000000 C17 C 0.921193750000 0.916015860000 0.790212710000 1.000000000000 C18 C 1.028298410000 0.819590750000 0.871429600000 1.000000000000 C19 C 1.199683160000 0.751655970000 1.117125170000 1.000000000000 N1 N 1.314500820000 0.656789110000 1.214279180000 1.000000000000 N2 N 0.969249370000 0.948031590000 0.928617660000 1.000000000000 N3 N 0.707314320000 0.860391390000 0.296671690000 1.000000000000 H1 H 1.038964390000 0.518831400000 0.498186070000 1.000000000000 H2 H 0.737607450000 0.659516830000 0.094699170000 1.000000000000 H3 H 1.654881110000 0.573840170000 1.773907840000 1.000000000000 H4 H 1.186909070000 0.538024570000 0.810877480000 1.000000000000 H5 H 1.448368580000 0.748325150000 1.604116620000 1.000000000000 H6 H 0.582364480000 0.820974860000 0.002169920000 1.000000000000 H7 H 0.553177230000 1.023461630000 0.209140960000 1.000000000000 H8 H 0.675620940000 1.061204880000 0.500603260000 1.000000000000 H9 H 1.555524260000 0.522831230000 1.507344150000 1.000000000000 H10 H 1.178350730000 0.645738770000 0.934989370000 1.000000000000 H11 H 1.158818790000 0.913235490000 1.256573580000 1.000000000000 #END data_mol2_opt_19-QR-19-3051-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.0443 _cell_length_b 17.6349 _cell_length_c 4.0792 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.236084720000 0.843915180000 0.512721080000 1.000000000000 C2 C 0.276317300000 0.901661580000 0.667827530000 1.000000000000 C3 C 0.352453640000 0.377615660000 0.534231980000 1.000000000000 C4 C 0.257612730000 0.769906930000 0.524010140000 1.000000000000 C5 C 0.413722320000 0.375028660000 0.711470570000 1.000000000000 C6 C 0.337091580000 0.884357810000 0.830584560000 1.000000000000 C7 C 0.507305940000 0.708141240000 1.201064870000 1.000000000000 C8 C 0.534014680000 0.637469820000 1.231846190000 1.000000000000 C9 C 0.320683830000 0.448949970000 0.487791090000 1.000000000000 C10 C 0.344813980000 0.674789600000 0.710426040000 1.000000000000 C11 C 0.505354060000 0.443731890000 1.023188020000 1.000000000000 C12 C 0.320581020000 0.749666900000 0.691289150000 1.000000000000 C13 C 0.442031860000 0.442792980000 0.838216510000 1.000000000000 C14 C 0.406750940000 0.657413430000 0.877286390000 1.000000000000 C15 C 0.361066910000 0.807892190000 0.847323370000 1.000000000000 C16 C 0.443193300000 0.720847860000 1.024800580000 1.000000000000 C17 C 0.499513110000 0.573013010000 1.090052780000 1.000000000000 C18 C 0.436274960000 0.581325040000 0.912093540000 1.000000000000 C19 C 0.406308860000 0.512461010000 0.779437440000 1.000000000000 N1 N 0.345781760000 0.513299780000 0.603082010000 1.000000000000 N2 N 0.533016260000 0.505106430000 1.143255520000 1.000000000000 N3 N 0.420873840000 0.792516910000 1.008833420000 1.000000000000 H1 H 0.188132610000 0.859045700000 0.385326520000 1.000000000000 H2 H 0.258318160000 0.959933050000 0.656014230000 1.000000000000 H3 H 0.328742230000 0.327057090000 0.432015770000 1.000000000000 H4 H 0.227179150000 0.725594460000 0.406327550000 1.000000000000 H5 H 0.440829350000 0.321882500000 0.755910710000 1.000000000000 H6 H 0.368623560000 0.927295830000 0.950515830000 1.000000000000 H7 H 0.532548190000 0.757475650000 1.306373720000 1.000000000000 H8 H 0.582237610000 0.626186480000 1.363690320000 1.000000000000 H9 H 0.272143110000 0.453019500000 0.348440420000 1.000000000000 H10 H 0.315377270000 0.629825600000 0.595236660000 1.000000000000 H11 H 0.532735280000 0.390521330000 1.068489240000 1.000000000000 #END data_mol2_opt_14-QR-14-3959-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.1844 _cell_length_b 21.9574 _cell_length_c 9.7417 _cell_angle_alpha 90.0 _cell_angle_beta 63.5216 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.093864880000 0.192523040000 0.506528620000 1.000000000000 C2 C 0.151935260000 0.196453780000 0.346779010000 1.000000000000 C3 C 0.195107040000 -0.133805540000 0.941098350000 1.000000000000 C4 C 0.113291950000 0.138696860000 0.569845920000 1.000000000000 C5 C 0.275297870000 -0.176108830000 0.825386410000 1.000000000000 C6 C 0.227993770000 0.146662010000 0.253759140000 1.000000000000 C7 C 0.428049940000 -0.060919650000 0.173870620000 1.000000000000 C8 C 0.455941040000 -0.116446290000 0.221764680000 1.000000000000 C9 C 0.159818350000 -0.074532830000 0.902506170000 1.000000000000 C10 C 0.215198430000 0.029771950000 0.535806300000 1.000000000000 C11 C 0.401446890000 -0.200658850000 0.550246730000 1.000000000000 C12 C 0.191980180000 0.085873150000 0.476681660000 1.000000000000 C13 C 0.318587610000 -0.158869900000 0.674766640000 1.000000000000 C14 C 0.293245500000 -0.020841910000 0.440406670000 1.000000000000 C15 C 0.250349720000 0.089891250000 0.315799320000 1.000000000000 C16 C 0.346716370000 -0.011343350000 0.280091200000 1.000000000000 C17 C 0.405371200000 -0.127793120000 0.379533520000 1.000000000000 C18 C 0.323924640000 -0.081132420000 0.490641110000 1.000000000000 C19 C 0.278139080000 -0.097848220000 0.646139920000 1.000000000000 N1 N 0.198673290000 -0.056971520000 0.762911970000 1.000000000000 N2 N 0.442916460000 -0.186390270000 0.410071790000 1.000000000000 N3 N 0.325513850000 0.041771400000 0.221854060000 1.000000000000 H1 H 0.034025950000 0.232597270000 0.577823450000 1.000000000000 H2 H 0.135348070000 0.239533820000 0.298928640000 1.000000000000 H3 H 0.159354140000 -0.144936770000 1.058545610000 1.000000000000 H4 H 0.069343200000 0.135386520000 0.691559470000 1.000000000000 H5 H 0.305978180000 -0.222563010000 0.847498940000 1.000000000000 H6 H 0.273219680000 0.148506120000 0.131860880000 1.000000000000 H7 H 0.465340430000 -0.051458600000 0.055332830000 1.000000000000 H8 H 0.517201570000 -0.154659790000 0.144190100000 1.000000000000 H9 H 0.096316670000 -0.039937890000 0.991404780000 1.000000000000 H10 H 0.172502920000 0.025448170000 0.656494100000 1.000000000000 H11 H 0.432544800000 -0.247331450000 0.571886480000 1.000000000000 #END data_mol2_opt_14-QR-14-3791-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.1459 _cell_length_b 16.4159 _cell_length_c 20.2751 _cell_angle_alpha 90.0 _cell_angle_beta 78.3733 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.074322720000 0.814245980000 0.881859820000 1.000000000000 C2 C 0.151757360000 0.896741990000 0.893593470000 1.000000000000 C3 C 0.399068480000 0.423634730000 1.137194600000 1.000000000000 C4 C 0.133003350000 0.754054010000 0.924657490000 1.000000000000 C5 C 0.530188240000 0.459556600000 1.187045810000 1.000000000000 C6 C 0.285965860000 0.917385090000 0.947692280000 1.000000000000 C7 C 0.681720070000 0.848364750000 1.143997810000 1.000000000000 C8 C 0.749701990000 0.794977590000 1.190107820000 1.000000000000 C9 C 0.320949180000 0.474353610000 1.086596380000 1.000000000000 C10 C 0.336587380000 0.713871880000 1.026898750000 1.000000000000 C11 C 0.716070750000 0.585126460000 1.235861360000 1.000000000000 C12 C 0.272305830000 0.773168610000 0.981550500000 1.000000000000 C13 C 0.580758360000 0.544483100000 1.185706090000 1.000000000000 C14 C 0.472850300000 0.735257690000 1.082073630000 1.000000000000 C15 C 0.350283010000 0.856284480000 0.993297300000 1.000000000000 C16 C 0.541500150000 0.820984020000 1.088733480000 1.000000000000 C17 C 0.684926490000 0.709537340000 1.185475340000 1.000000000000 C18 C 0.548015840000 0.678196600000 1.132238430000 1.000000000000 C19 C 0.494277270000 0.591100110000 1.132586080000 1.000000000000 N1 N 0.365078050000 0.553895600000 1.083921650000 1.000000000000 N2 N 0.766553340000 0.663244620000 1.236161090000 1.000000000000 N3 N 0.481959730000 0.878266870000 1.045994050000 1.000000000000 H1 H -0.031821430000 0.799429140000 0.838662740000 1.000000000000 H2 H 0.103236510000 0.943491630000 0.859080690000 1.000000000000 H3 H 0.355863230000 0.358634880000 1.136111270000 1.000000000000 H4 H 0.074487430000 0.691031980000 0.916013720000 1.000000000000 H5 H 0.595839930000 0.423906730000 1.227456660000 1.000000000000 H6 H 0.347062910000 0.979727960000 0.957688670000 1.000000000000 H7 H 0.728706440000 0.913048420000 1.146642690000 1.000000000000 H8 H 0.855195850000 0.813905350000 1.232348000000 1.000000000000 H9 H 0.216916970000 0.447868260000 1.046347720000 1.000000000000 H10 H 0.280290010000 0.650831110000 1.019282440000 1.000000000000 H11 H 0.782257670000 0.549596390000 1.276530480000 1.000000000000 #END data_mol2_opt_14-QR-14-1269-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.7052 _cell_length_b 21.8807 _cell_length_c 10.9317 _cell_angle_alpha 90.0 _cell_angle_beta 91.5497 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.112630100000 0.423573990000 0.443562860000 1.000000000000 C2 C -0.092127730000 0.395833980000 0.391211200000 1.000000000000 C3 C 0.711875440000 0.749773880000 0.163959420000 1.000000000000 C4 C 0.201020430000 0.475967990000 0.394274810000 1.000000000000 C5 C 0.569082990000 0.765814590000 0.066005780000 1.000000000000 C6 C -0.204124430000 0.420920150000 0.290926570000 1.000000000000 C7 C -0.277945860000 0.573237860000 -0.015767860000 1.000000000000 C8 C -0.209617260000 0.624898020000 -0.072525160000 1.000000000000 C9 C 0.655311360000 0.696380240000 0.228840190000 1.000000000000 C10 C 0.172381450000 0.557096860000 0.236169440000 1.000000000000 C11 C 0.220411180000 0.743022490000 -0.065905160000 1.000000000000 C12 C 0.089202920000 0.503461910000 0.289911140000 1.000000000000 C13 C 0.374389380000 0.728821100000 0.034629060000 1.000000000000 C14 C 0.057253360000 0.582571100000 0.134054930000 1.000000000000 C15 C -0.116983050000 0.475461740000 0.237247510000 1.000000000000 C16 C -0.148851620000 0.550258830000 0.088865840000 1.000000000000 C17 C -0.006722510000 0.658389280000 -0.030596300000 1.000000000000 C18 C 0.129323970000 0.638318820000 0.071700100000 1.000000000000 C19 C 0.330281670000 0.675599290000 0.105473860000 1.000000000000 N1 N 0.474640090000 0.660845120000 0.201889750000 1.000000000000 N2 N 0.039593390000 0.709934230000 -0.097567010000 1.000000000000 N3 N -0.230448000000 0.499108560000 0.138903930000 1.000000000000 H1 H 0.198201120000 0.402834830000 0.522989660000 1.000000000000 H2 H -0.159281260000 0.354347280000 0.431692770000 1.000000000000 H3 H 0.863429910000 0.776758830000 0.191483960000 1.000000000000 H4 H 0.357050130000 0.497362960000 0.433751330000 1.000000000000 H5 H 0.603064540000 0.806382900000 0.012192200000 1.000000000000 H6 H -0.360195130000 0.400662020000 0.249423720000 1.000000000000 H7 H -0.430545470000 0.547347480000 -0.045999140000 1.000000000000 H8 H -0.303734130000 0.643328550000 -0.151556590000 1.000000000000 H9 H 0.764821030000 0.682348840000 0.306840670000 1.000000000000 H10 H 0.327221790000 0.579145800000 0.273929740000 1.000000000000 H11 H 0.253789310000 0.783705910000 -0.120163160000 1.000000000000 #END data_mol2_opt_15-QR-15-5734-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 112.8914 _cell_length_b 7.2304 _cell_length_c 19.8623 _cell_angle_alpha 90.0 _cell_angle_beta 170.2617 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,+y,1/2-z 4 +x,-y,1/2+z 5 1/2-x,1/2-y,-z 6 1/2+x,1/2+y,+z 7 1/2-x,1/2+y,1/2-z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.333943910000 1.138247010000 0.240103880000 1.000000000000 C2 C 0.387018770000 1.184993810000 0.584731110000 1.000000000000 C3 C -0.061966440000 0.694967270000 -1.863876770000 1.000000000000 C4 C 0.271369970000 1.067006220000 -0.089032460000 1.000000000000 C5 C -0.059753610000 0.684405000000 -1.782473320000 1.000000000000 C6 C 0.376546080000 1.159655540000 0.593611400000 1.000000000000 C7 C 0.236356140000 0.972354630000 -0.007072670000 1.000000000000 C8 C 0.176974240000 0.904416230000 -0.312113630000 1.000000000000 C9 C -0.002327700000 0.763594030000 -1.563237790000 1.000000000000 C10 C 0.195354940000 0.966576820000 -0.420455840000 1.000000000000 C11 C 0.006600830000 0.733863270000 -1.305198240000 1.000000000000 C12 C 0.258506120000 1.038734150000 -0.091168200000 1.000000000000 C13 C 0.001155470000 0.741769280000 -1.407077560000 1.000000000000 C14 C 0.184875490000 0.941356670000 -0.410215220000 1.000000000000 C15 C 0.312019950000 1.085823610000 0.256205150000 1.000000000000 C16 C 0.242622570000 0.993646120000 -0.043525420000 1.000000000000 C17 C 0.118453430000 0.851266290000 -0.680898200000 1.000000000000 C18 C 0.121019630000 0.867848380000 -0.737404690000 1.000000000000 C19 C 0.059048480000 0.809553270000 -1.120697400000 1.000000000000 N1 N 0.055376880000 0.818372560000 -1.209512030000 1.000000000000 N2 N 0.061937590000 0.785262630000 -0.962036440000 1.000000000000 N3 N 0.303139390000 1.062501550000 0.273016290000 1.000000000000 H1 H 0.343487770000 1.159601300000 0.240328400000 1.000000000000 H2 H 0.436205720000 1.241289140000 0.842258250000 1.000000000000 H3 H -0.107595500000 0.652475960000 -2.147925760000 1.000000000000 H4 H 0.230672090000 1.031101160000 -0.352817370000 1.000000000000 H5 H -0.103928520000 0.632725220000 -2.001161440000 1.000000000000 H6 H 0.416132760000 1.194143310000 0.852356550000 1.000000000000 H7 H 0.281055490000 1.013273880000 0.273384650000 1.000000000000 H8 H 0.170747390000 0.887018200000 -0.293185500000 1.000000000000 H9 H -0.002317380000 0.773674980000 -1.617813450000 1.000000000000 H10 H 0.154163590000 0.929952400000 -0.685902060000 1.000000000000 H11 H -0.037613930000 0.682134540000 -1.523790370000 1.000000000000 #END data_mol2_opt_14-QR-14-524-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.6612 _cell_length_b 22.1431 _cell_length_c 15.581 _cell_angle_alpha 90.0 _cell_angle_beta 44.2924 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.732750770000 0.577339430000 0.941632610000 1.000000000000 C2 C 0.634649720000 0.605058880000 0.888612260000 1.000000000000 C3 C 1.867567190000 0.250799440000 0.669703660000 1.000000000000 C4 C 0.914515380000 0.524727970000 0.893944080000 1.000000000000 C5 C 1.922514820000 0.235036160000 0.571307690000 1.000000000000 C6 C 0.719814640000 0.579720610000 0.789302870000 1.000000000000 C7 C 1.245089980000 0.426773110000 0.486974410000 1.000000000000 C8 C 1.425127910000 0.375273160000 0.430919180000 1.000000000000 C9 C 1.680986280000 0.303788980000 0.734417660000 1.000000000000 C10 C 1.194370260000 0.443254670000 0.738193680000 1.000000000000 C11 C 1.840404990000 0.257890640000 0.438513560000 1.000000000000 C12 C 1.008087430000 0.497006180000 0.790547410000 1.000000000000 C13 C 1.792193660000 0.271911450000 0.539313430000 1.000000000000 C14 C 1.281200620000 0.417660050000 0.636757340000 1.000000000000 C15 C 0.909014870000 0.524964520000 0.737257590000 1.000000000000 C16 C 1.167049620000 0.449877480000 0.590979250000 1.000000000000 C17 C 1.543685130000 0.342009050000 0.473154000000 1.000000000000 C18 C 1.475218840000 0.361991710000 0.575373150000 1.000000000000 C19 C 1.606425650000 0.324766340000 0.609920090000 1.000000000000 N1 N 1.555910160000 0.339228260000 0.706838850000 1.000000000000 N2 N 1.723515810000 0.290774930000 0.406519060000 1.000000000000 N3 N 0.989294310000 0.501108650000 0.639761110000 1.000000000000 H1 H 0.662265380000 0.598282740000 1.020256970000 1.000000000000 H2 H 0.490798280000 0.646735290000 0.927789510000 1.000000000000 H3 H 1.962656360000 0.223876500000 0.697742230000 1.000000000000 H4 H 0.990189910000 0.503360250000 0.933908570000 1.000000000000 H5 H 2.064128490000 0.194750750000 0.517668560000 1.000000000000 H6 H 0.648074870000 0.599950320000 0.747336950000 1.000000000000 H7 H 1.153552850000 0.452515240000 0.456447430000 1.000000000000 H8 H 1.488016640000 0.356819410000 0.352222740000 1.000000000000 H9 H 1.632707190000 0.317552330000 0.812850340000 1.000000000000 H10 H 1.272319350000 0.421240680000 0.776436190000 1.000000000000 H11 H 1.982461070000 0.217508680000 0.384389210000 1.000000000000 #END data_mol2_opt_19-QR-19-1366-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 21.6942 _cell_length_b 15.5247 _cell_length_c 4.0265 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.196583200000 0.085769770000 0.065096180000 1.000000000000 C2 C 0.205971120000 0.165355500000 -0.102677870000 1.000000000000 C3 C -0.139527920000 -0.044201400000 1.036502310000 1.000000000000 C4 C 0.141524140000 0.068662960000 0.217440910000 1.000000000000 C5 C -0.177354180000 0.025585700000 0.987419160000 1.000000000000 C6 C 0.160292570000 0.226092930000 -0.114777620000 1.000000000000 C7 C -0.040994490000 0.323579350000 0.144484610000 1.000000000000 C8 C -0.097412900000 0.314466950000 0.282679320000 1.000000000000 C9 C -0.079601630000 -0.040643050000 0.902471390000 1.000000000000 C10 C 0.035638610000 0.115848410000 0.361497730000 1.000000000000 C11 C -0.192081390000 0.171150570000 0.749079510000 1.000000000000 C12 C 0.092851180000 0.130285440000 0.210043660000 1.000000000000 C13 C -0.155120640000 0.096991790000 0.807560390000 1.000000000000 C14 C -0.010842930000 0.177922510000 0.347866980000 1.000000000000 C15 C 0.102376360000 0.210433560000 0.041057510000 1.000000000000 C16 C 0.004089610000 0.256322730000 0.170722460000 1.000000000000 C17 C -0.114153460000 0.237767640000 0.459791920000 1.000000000000 C18 C -0.071986530000 0.168985380000 0.496463490000 1.000000000000 C19 C -0.093836950000 0.095016100000 0.680624210000 1.000000000000 N1 N -0.057443430000 0.025093760000 0.733152320000 1.000000000000 N2 N -0.173083500000 0.238153790000 0.584912160000 1.000000000000 N3 N 0.058351320000 0.271152050000 0.025150400000 1.000000000000 H1 H 0.233469320000 0.038687900000 0.071221070000 1.000000000000 H2 H 0.249931530000 0.177609770000 -0.221806850000 1.000000000000 H3 H -0.154571850000 -0.100492100000 1.173094670000 1.000000000000 H4 H 0.134054150000 0.008104770000 0.345740840000 1.000000000000 H5 H -0.224020910000 0.026925890000 1.084362890000 1.000000000000 H6 H 0.166325820000 0.287145860000 -0.240874250000 1.000000000000 H7 H -0.027508130000 0.380935530000 0.009811460000 1.000000000000 H8 H -0.132354090000 0.364087660000 0.266542960000 1.000000000000 H9 H -0.048446860000 -0.094793810000 0.936966080000 1.000000000000 H10 H 0.027201660000 0.056079820000 0.490383120000 1.000000000000 H11 H -0.238957520000 0.172776520000 0.845835560000 1.000000000000 #END data_mol2_opt_14-QR-14-7431-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.9336 _cell_length_b 7.3906 _cell_length_c 18.7535 _cell_angle_alpha 90.0 _cell_angle_beta 144.0008 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.800355140000 0.566471850000 0.118190940000 1.000000000000 C2 C 0.695824360000 0.565642110000 0.093582440000 1.000000000000 C3 C 1.611338690000 0.836587080000 0.808952160000 1.000000000000 C4 C 0.928826570000 0.611553180000 0.231082940000 1.000000000000 C5 C 1.611320290000 0.873438500000 0.880719490000 1.000000000000 C6 C 0.721669350000 0.609788670000 0.182005580000 1.000000000000 C7 C 1.018644160000 0.788084510000 0.583480620000 1.000000000000 C8 C 1.140893540000 0.833904820000 0.698499060000 1.000000000000 C9 C 1.488282440000 0.788060680000 0.687254520000 1.000000000000 C10 C 1.089476120000 0.705024810000 0.442565210000 1.000000000000 C11 C 1.483684560000 0.898249280000 0.900376620000 1.000000000000 C12 C 0.959671040000 0.658205560000 0.325511920000 1.000000000000 C13 C 1.490063420000 0.861458390000 0.830652700000 1.000000000000 C14 C 1.115372460000 0.749576930000 0.532498630000 1.000000000000 C15 C 0.854277620000 0.657371900000 0.300589620000 1.000000000000 C16 C 1.001120050000 0.744231950000 0.496743160000 1.000000000000 C17 C 1.256809080000 0.840524080000 0.737777260000 1.000000000000 C18 C 1.246926850000 0.799589440000 0.657101970000 1.000000000000 C19 C 1.370235680000 0.811208810000 0.706583110000 1.000000000000 N1 N 1.373270630000 0.775584100000 0.637733440000 1.000000000000 N2 N 1.373701800000 0.888833190000 0.857195690000 1.000000000000 N3 N 0.876808540000 0.700012450000 0.385652970000 1.000000000000 H1 H 0.777366030000 0.530992560000 0.046650200000 1.000000000000 H2 H 0.594750650000 0.529479070000 0.003542230000 1.000000000000 H3 H 1.701999560000 0.844049340000 0.843390950000 1.000000000000 H4 H 1.009007730000 0.612423380000 0.250468030000 1.000000000000 H5 H 1.702741750000 0.911678400000 0.975207690000 1.000000000000 H6 H 0.643822020000 0.610163860000 0.165499590000 1.000000000000 H7 H 0.930013340000 0.782264500000 0.552141780000 1.000000000000 H8 H 1.157114580000 0.867459050000 0.765884240000 1.000000000000 H9 H 1.484742000000 0.758113740000 0.627919180000 1.000000000000 H10 H 1.170728610000 0.706748630000 0.463854470000 1.000000000000 H11 H 1.575200270000 0.936635210000 0.995266010000 1.000000000000 #END data_mol2_opt_61-QR-61-2555-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.7754 _cell_length_b 26.1849 _cell_length_c 6.6345 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z 5 1/2-x,-y,1/2+z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.616651350000 0.537374450000 0.998832940000 1.000000000000 C2 C 0.663600570000 0.490979230000 0.998263880000 1.000000000000 C3 C 0.849214070000 0.830914790000 1.000289880000 1.000000000000 C4 C 0.657681640000 0.583434080000 0.999538810000 1.000000000000 C5 C 0.934806160000 0.821329480000 0.998784380000 1.000000000000 C6 C 0.750360920000 0.491531690000 0.998458550000 1.000000000000 C7 C 1.012975760000 0.579333080000 0.999217420000 1.000000000000 C8 C 1.060966280000 0.622108450000 0.998684390000 1.000000000000 C9 C 0.793917740000 0.788673260000 1.001631310000 1.000000000000 C10 C 0.792944770000 0.631688580000 1.000012150000 1.000000000000 C11 C 1.051436710000 0.758059220000 0.997370860000 1.000000000000 C12 C 0.747953200000 0.585560610000 0.999645250000 1.000000000000 C13 C 0.963609120000 0.770383560000 0.998610210000 1.000000000000 C14 C 0.881428310000 0.632048910000 0.999786030000 1.000000000000 C15 C 0.795164440000 0.538799770000 0.999137780000 1.000000000000 C16 C 0.922193050000 0.582525430000 0.999467890000 1.000000000000 C17 C 1.023150010000 0.671938000000 0.998574930000 1.000000000000 C18 C 0.934092460000 0.677980790000 0.999492830000 1.000000000000 C19 C 0.903112450000 0.729987130000 0.999884380000 1.000000000000 N1 N 0.818805520000 0.740619580000 1.001434150000 1.000000000000 N2 N 1.080255450000 0.711564980000 0.997492230000 1.000000000000 N3 N 0.880320090000 0.538219110000 0.999202430000 1.000000000000 H1 H 0.547973480000 0.535939750000 0.998657830000 1.000000000000 H2 H 0.629854010000 0.454902720000 0.997661920000 1.000000000000 H3 H 0.824112190000 0.869407240000 1.000528710000 1.000000000000 H4 H 0.622272730000 0.618952830000 0.999935150000 1.000000000000 H5 H 0.980758210000 0.852171770000 0.997804610000 1.000000000000 H6 H 0.787503030000 0.456739180000 0.998058920000 1.000000000000 H7 H 1.040323430000 0.541403300000 0.999234130000 1.000000000000 H8 H 1.129567230000 0.620858210000 0.998281590000 1.000000000000 H9 H 0.725760810000 0.794913190000 1.002966740000 1.000000000000 H10 H 0.759024180000 0.667462270000 1.000376360000 1.000000000000 H11 H 1.097792910000 0.788890740000 0.996330840000 1.000000000000 #END data_mol2_opt_14-QR-14-2932-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.9007 _cell_length_b 7.8042 _cell_length_c 32.456 _cell_angle_alpha 90.0 _cell_angle_beta 43.5283 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.857816380000 0.628300820000 0.778897140000 1.000000000000 C2 C 1.116257010000 0.632414840000 0.739879950000 1.000000000000 C3 C -0.146798940000 0.178769110000 1.125945690000 1.000000000000 C4 C 0.705638670000 0.553764950000 0.834154350000 1.000000000000 C5 C -0.003167980000 0.119738700000 1.132365990000 1.000000000000 C6 C 1.217196670000 0.562136460000 0.756800880000 1.000000000000 C7 C 1.146663300000 0.272476480000 0.897000800000 1.000000000000 C8 C 1.016981910000 0.196207840000 0.950320260000 1.000000000000 C9 C -0.028062080000 0.259822190000 1.071706150000 1.000000000000 C10 C 0.656082380000 0.401807080000 0.909488980000 1.000000000000 C11 C 0.411856510000 0.083600620000 1.089157690000 1.000000000000 C12 C 0.803877330000 0.479330400000 0.853374600000 1.000000000000 C13 C 0.253574200000 0.142181570000 1.085176530000 1.000000000000 C14 C 0.759867650000 0.330631110000 0.926584990000 1.000000000000 C15 C 1.064233250000 0.483514140000 0.814021950000 1.000000000000 C16 C 1.024629560000 0.342311590000 0.883139250000 1.000000000000 C17 C 0.754348830000 0.182207080000 0.994687890000 1.000000000000 C18 C 0.621995470000 0.247617060000 0.984020580000 1.000000000000 C19 C 0.358053560000 0.225813660000 1.031870010000 1.000000000000 N1 N 0.211385660000 0.282845620000 1.026769180000 1.000000000000 N2 N 0.649211180000 0.101840240000 1.046537300000 1.000000000000 N3 N 1.168195400000 0.415631380000 0.829484140000 1.000000000000 H1 H 0.782267270000 0.684837030000 0.764474610000 1.000000000000 H2 H 1.233529210000 0.692123970000 0.696301330000 1.000000000000 H3 H -0.344747710000 0.164412860000 1.160957370000 1.000000000000 H4 H 0.508416090000 0.550216150000 0.864130010000 1.000000000000 H5 H -0.083219460000 0.056081510000 1.173021150000 1.000000000000 H6 H 1.413311920000 0.563648890000 0.727903120000 1.000000000000 H7 H 1.344857650000 0.284337490000 0.862964930000 1.000000000000 H8 H 1.104100660000 0.142559300000 0.962020300000 1.000000000000 H9 H -0.136338610000 0.307968140000 1.065138650000 1.000000000000 H10 H 0.459515710000 0.396860270000 0.940012640000 1.000000000000 H11 H 0.332326940000 0.019673620000 1.129884910000 1.000000000000 #END