└── qm7 ├── 0004.xyz ├── 0001.xyz ├── 0033.xyz ├── 0011.xyz ├── 0052.xyz ├── 0627.xyz ├── 0003.xyz ├── 0023.xyz ├── 0008.xyz ├── 0015.xyz ├── 0032.xyz ├── 1133.xyz ├── 1135.xyz ├── 0424.xyz ├── 0013.xyz ├── 0002.xyz ├── 0022.xyz ├── 0214.xyz ├── 0484.xyz ├── 0626.xyz ├── 0923.xyz ├── 0938.xyz ├── 0045.xyz ├── 0054.xyz ├── 0104.xyz ├── 0113.xyz ├── 0184.xyz ├── 0206.xyz ├── 0216.xyz ├── 0273.xyz ├── 0921.xyz ├── 0948.xyz ├── 7166.xyz ├── 0009.xyz ├── 0185.xyz ├── 0217.xyz ├── 0083.xyz ├── 4947.xyz ├── 6180.xyz ├── 6201.xyz ├── 7109.xyz ├── 0016.xyz ├── 0057.xyz ├── 0074.xyz ├── 0166.xyz ├── 1119.xyz ├── 1134.xyz ├── 2288.xyz ├── 4953.xyz ├── 4977.xyz ├── 4981.xyz ├── 4984.xyz ├── 6198.xyz ├── 6399.xyz ├── 6861.xyz ├── 6992.xyz ├── 6998.xyz ├── 7007.xyz ├── 7117.xyz ├── 7121.xyz ├── 7148.xyz ├── 7165.xyz ├── 0007.xyz ├── 0014.xyz ├── 0035.xyz ├── 0041.xyz ├── 0055.xyz ├── 0056.xyz ├── 0058.xyz ├── 0131.xyz ├── 0134.xyz ├── 0158.xyz ├── 0180.xyz ├── 0215.xyz ├── 0418.xyz ├── 0423.xyz ├── 1016.xyz ├── 1017.xyz ├── 1124.xyz ├── 1141.xyz ├── 2981.xyz ├── 4540.xyz ├── 6222.xyz ├── 6858.xyz ├── 6986.xyz ├── 7115.xyz ├── 0005.xyz ├── 0136.xyz ├── 0147.xyz ├── 0421.xyz ├── 1138.xyz ├── 4964.xyz ├── 6191.xyz ├── 6210.xyz ├── 7004.xyz ├── 7010.xyz ├── 7113.xyz ├── 7119.xyz ├── 5861.xyz ├── 0021.xyz ├── 0026.xyz ├── 0204.xyz ├── 0212.xyz ├── 0269.xyz ├── 0272.xyz ├── 0380.xyz ├── 0491.xyz ├── 0582.xyz ├── 0595.xyz ├── 0628.xyz ├── 0783.xyz ├── 0899.xyz ├── 0902.xyz ├── 0933.xyz ├── 0949.xyz ├── 0957.xyz ├── 0959.xyz ├── 2921.xyz ├── 4927.xyz ├── 4943.xyz ├── 4956.xyz ├── 6172.xyz ├── 6510.xyz ├── 6654.xyz ├── 6873.xyz ├── 6902.xyz ├── 6974.xyz ├── 6980.xyz ├── 6983.xyz ├── 7001.xyz ├── 7107.xyz ├── 0010.xyz ├── 0012.xyz ├── 0028.xyz ├── 0042.xyz ├── 0047.xyz ├── 0048.xyz ├── 0050.xyz ├── 0053.xyz ├── 0103.xyz ├── 0106.xyz ├── 0108.xyz ├── 0130.xyz ├── 0205.xyz ├── 0207.xyz ├── 0213.xyz ├── 0263.xyz ├── 0338.xyz ├── 0340.xyz ├── 0735.xyz ├── 0778.xyz ├── 0781.xyz ├── 0800.xyz ├── 0801.xyz ├── 0883.xyz ├── 0901.xyz ├── 0908.xyz ├── 0922.xyz ├── 0946.xyz ├── 0951.xyz ├── 1162.xyz ├── 2089.xyz ├── 2092.xyz ├── 2924.xyz ├── 2998.xyz ├── 2999.xyz ├── 3036.xyz ├── 4600.xyz ├── 4602.xyz ├── 4749.xyz ├── 4906.xyz ├── 4950.xyz ├── 4989.xyz ├── 4993.xyz ├── 5095.xyz ├── 6394.xyz ├── 6531.xyz ├── 6538.xyz ├── 6539.xyz ├── 6566.xyz ├── 6599.xyz ├── 6603.xyz ├── 6627.xyz ├── 6631.xyz ├── 6646.xyz ├── 6656.xyz ├── 6678.xyz ├── 6700.xyz ├── 6703.xyz ├── 6705.xyz ├── 6727.xyz ├── 6797.xyz ├── 6810.xyz ├── 6854.xyz ├── 6868.xyz ├── 6995.xyz ├── 7042.xyz ├── 7138.xyz ├── 7144.xyz ├── 7146.xyz ├── 7155.xyz ├── 7160.xyz ├── 0043.xyz ├── 0051.xyz ├── 0090.xyz ├── 0101.xyz ├── 0189.xyz ├── 0209.xyz ├── 0211.xyz ├── 0335.xyz ├── 0893.xyz ├── 0927.xyz ├── 0937.xyz ├── 1165.xyz ├── 1166.xyz ├── 2155.xyz ├── 2913.xyz ├── 2918.xyz ├── 2919.xyz ├── 2929.xyz ├── 2931.xyz ├── 4933.xyz ├── 4974.xyz ├── 5474.xyz ├── 6184.xyz ├── 6250.xyz ├── 6407.xyz ├── 6411.xyz ├── 6593.xyz ├── 6702.xyz ├── 6848.xyz ├── 6875.xyz ├── 6901.xyz ├── 6989.xyz ├── 7111.xyz ├── 7134.xyz ├── 7140.xyz ├── 7142.xyz ├── 0183.xyz ├── 0885.xyz ├── 2090.xyz ├── 4999.xyz ├── 6776.xyz ├── 0179.xyz ├── 0986.xyz ├── 1091.xyz ├── 1099.xyz ├── 1116.xyz ├── 1121.xyz ├── 1147.xyz ├── 1155.xyz ├── 1158.xyz ├── 1159.xyz ├── 1163.xyz ├── 1164.xyz ├── 1452.xyz ├── 2904.xyz ├── 2980.xyz ├── 3046.xyz ├── 4067.xyz ├── 4409.xyz ├── 4459.xyz ├── 4501.xyz ├── 4538.xyz ├── 4590.xyz ├── 6117.xyz ├── 6793.xyz ├── 6971.xyz ├── 6997.xyz ├── 7029.xyz ├── 7136.xyz ├── 0030.xyz ├── 0040.xyz ├── 0059.xyz ├── 0073.xyz ├── 0079.xyz ├── 0082.xyz ├── 0127.xyz ├── 0146.xyz ├── 0149.xyz ├── 0153.xyz ├── 0157.xyz ├── 0164.xyz ├── 0165.xyz ├── 0168.xyz ├── 0419.xyz ├── 0420.xyz ├── 0425.xyz ├── 0441.xyz ├── 0616.xyz ├── 0622.xyz ├── 0979.xyz ├── 0990.xyz ├── 1001.xyz ├── 1018.xyz ├── 1037.xyz ├── 1041.xyz ├── 1081.xyz ├── 1088.xyz ├── 1101.xyz ├── 1104.xyz ├── 1117.xyz ├── 1126.xyz ├── 1136.xyz ├── 1139.xyz ├── 1148.xyz ├── 1151.xyz ├── 1372.xyz ├── 1374.xyz ├── 1981.xyz ├── 2001.xyz ├── 2021.xyz ├── 2283.xyz ├── 2286.xyz ├── 2296.xyz ├── 2952.xyz ├── 2984.xyz ├── 2993.xyz ├── 3029.xyz ├── 3052.xyz ├── 3264.xyz ├── 3437.xyz ├── 3472.xyz ├── 3503.xyz ├── 3510.xyz ├── 3658.xyz ├── 3763.xyz ├── 3817.xyz ├── 4062.xyz ├── 4064.xyz ├── 4320.xyz ├── 4346.xyz ├── 4352.xyz ├── 4448.xyz ├── 4450.xyz ├── 4458.xyz ├── 4486.xyz ├── 4502.xyz ├── 4533.xyz ├── 4539.xyz ├── 4559.xyz ├── 4739.xyz ├── 4828.xyz ├── 4829.xyz ├── 4851.xyz ├── 4946.xyz ├── 4952.xyz ├── 4963.xyz ├── 4976.xyz ├── 4983.xyz ├── 5392.xyz ├── 5393.xyz ├── 5844.xyz ├── 6089.xyz ├── 6111.xyz ├── 6160.xyz ├── 6163.xyz ├── 6181.xyz ├── 6215.xyz ├── 6224.xyz ├── 6301.xyz ├── 6336.xyz ├── 6366.xyz ├── 6368.xyz ├── 6369.xyz ├── 6371.xyz ├── 6507.xyz ├── 6516.xyz ├── 6529.xyz ├── 6533.xyz ├── 6588.xyz ├── 6595.xyz ├── 6598.xyz ├── 6602.xyz ├── 6642.xyz ├── 6649.xyz ├── 6675.xyz ├── 6680.xyz ├── 6780.xyz ├── 6800.xyz ├── 6857.xyz ├── 6860.xyz ├── 6898.xyz ├── 6899.xyz ├── 6900.xyz ├── 7003.xyz ├── 7009.xyz ├── 7044.xyz ├── 7150.xyz ├── 7151.xyz ├── 7164.xyz ├── 7169.xyz ├── 0006.xyz ├── 0029.xyz ├── 0037.xyz ├── 0039.xyz ├── 0068.xyz ├── 0077.xyz ├── 0151.xyz ├── 0175.xyz ├── 0177.xyz ├── 0182.xyz ├── 0332.xyz ├── 0453.xyz ├── 0960.xyz ├── 0966.xyz ├── 0967.xyz ├── 0969.xyz ├── 0974.xyz ├── 0976.xyz ├── 0977.xyz ├── 1002.xyz ├── 1022.xyz ├── 1043.xyz ├── 1071.xyz ├── 1073.xyz ├── 1079.xyz ├── 1120.xyz ├── 1125.xyz ├── 1137.xyz ├── 1140.xyz ├── 1153.xyz ├── 1156.xyz ├── 1157.xyz ├── 1959.xyz ├── 1990.xyz ├── 2290.xyz ├── 2886.xyz ├── 2911.xyz ├── 3406.xyz ├── 3455.xyz ├── 3570.xyz ├── 3981.xyz ├── 4031.xyz ├── 4277.xyz ├── 4314.xyz ├── 4337.xyz ├── 4349.xyz ├── 4358.xyz └── 4374.xyz /qm7/0004.xyz: -------------------------------------------------------------------------------- 1 | 4 2 | charge = 0 3 | C 0.899231 -0.022600 0.004100 4 | C 2.096269 -0.022600 0.004100 5 | H -0.165550 -0.022600 0.004100 6 | H 3.161050 -0.022600 0.004100 -------------------------------------------------------------------------------- /qm7/0001.xyz: -------------------------------------------------------------------------------- 1 | 5 2 | charge = 0 3 | C 1.041682 -0.056200 -0.071481 4 | H 2.130894 -0.056202 -0.071496 5 | H 0.678598 0.174941 -1.072044 6 | H 0.678613 0.694746 0.628980 7 | H 0.678614 -1.038285 0.228641 -------------------------------------------------------------------------------- /qm7/0033.xyz: -------------------------------------------------------------------------------- 1 | 5 2 | charge = 0 3 | C 0.914513 -0.034500 0.017800 4 | C 2.115722 -0.034500 0.017800 5 | C 3.484788 -0.034500 0.017800 6 | N 4.638879 -0.034500 0.017800 7 | H -0.151102 -0.034500 0.017800 -------------------------------------------------------------------------------- /qm7/0011.xyz: -------------------------------------------------------------------------------- 1 | 6 2 | charge = 0 3 | C 0.913254 0.051533 0.040878 4 | C 2.363230 0.051510 0.040875 5 | N 3.512238 0.051499 0.040900 6 | H 0.539349 -0.333506 -0.908791 7 | H 0.539334 1.066470 0.182321 8 | H 0.539304 -0.578406 0.849116 -------------------------------------------------------------------------------- /qm7/0052.xyz: -------------------------------------------------------------------------------- 1 | 6 2 | charge = 0 3 | O 0.906032 0.154498 -0.030624 4 | C 2.105986 0.085216 -0.003199 5 | C 2.836437 -1.072625 0.455763 6 | C 3.490940 -2.009691 0.827205 7 | H 2.744737 0.924883 -0.336057 8 | H 4.053468 -2.851082 1.160722 -------------------------------------------------------------------------------- /qm7/0627.xyz: -------------------------------------------------------------------------------- 1 | 6 2 | charge = 0 3 | N 1.003544 0.077000 -0.062800 4 | C 2.158678 0.077000 -0.062800 5 | C 3.522248 0.077000 -0.062800 6 | C 4.729352 0.077000 -0.062800 7 | C 6.092922 0.077000 -0.062800 8 | N 7.248056 0.077000 -0.062800 -------------------------------------------------------------------------------- /qm7/0003.xyz: -------------------------------------------------------------------------------- 1 | 6 2 | charge = 0 3 | C 0.936129 0.030833 -0.074330 4 | C 2.259141 0.030833 -0.074330 5 | H 0.366617 0.952941 -0.118252 6 | H 0.366617 -0.891275 -0.030418 7 | H 2.828653 0.952941 -0.118252 8 | H 2.828653 -0.891275 -0.030418 -------------------------------------------------------------------------------- /qm7/0023.xyz: -------------------------------------------------------------------------------- 1 | 6 2 | charge = 0 3 | C 0.990375 -0.063000 0.077600 4 | C 2.195046 -0.063000 0.077600 5 | C 3.559154 -0.063000 0.077600 6 | C 4.763825 -0.063000 0.077600 7 | H -0.074065 -0.063000 0.077600 8 | H 5.828265 -0.063000 0.077600 -------------------------------------------------------------------------------- /qm7/0008.xyz: -------------------------------------------------------------------------------- 1 | 7 2 | charge = 0 3 | C 1.025891 0.084297 0.042469 4 | C 2.475512 0.084201 0.042447 5 | C 3.675511 0.084292 0.042493 6 | H 0.636480 -0.678308 0.721031 7 | H 0.636489 -0.121976 -0.957267 8 | H 0.636678 1.053308 0.363684 9 | H 4.739548 0.084396 0.042542 -------------------------------------------------------------------------------- /qm7/0015.xyz: -------------------------------------------------------------------------------- 1 | 7 2 | charge = 0 3 | C 0.964196 -0.051148 0.080456 4 | C 2.464625 -0.000292 0.103287 5 | O 3.090427 0.933056 0.523857 6 | H 0.589571 -0.984428 -0.339890 7 | H 0.585862 0.790829 -0.504551 8 | H 0.585931 0.068696 1.098713 9 | H 2.994689 -0.891533 -0.297973 -------------------------------------------------------------------------------- /qm7/0032.xyz: -------------------------------------------------------------------------------- 1 | 7 2 | charge = 0 3 | C 0.925156 0.061522 -0.056115 4 | C 2.254100 0.061475 -0.085825 5 | C 2.997887 0.058568 -1.299858 6 | N 3.620243 0.056248 -2.269192 7 | H 0.395563 0.063784 0.888246 8 | H 0.337222 0.059321 -0.965756 9 | H 2.840428 0.063683 0.827098 -------------------------------------------------------------------------------- /qm7/1133.xyz: -------------------------------------------------------------------------------- 1 | 7 2 | charge = 0 3 | O 0.864004 0.057837 0.032745 4 | C 2.064592 0.019935 0.074493 5 | C 2.827006 -0.799887 0.975701 6 | C 3.479737 -1.478077 1.721220 7 | C 2.879902 0.842404 -0.829704 8 | N 3.511244 1.489145 -1.540707 9 | H 4.049515 -2.084568 2.387962 -------------------------------------------------------------------------------- /qm7/1135.xyz: -------------------------------------------------------------------------------- 1 | 7 2 | charge = 0 3 | O 0.907726 0.050974 0.075718 4 | C 2.106184 -0.017055 0.077503 5 | C 2.825749 -1.272736 0.107481 6 | C 3.462715 -2.297438 0.131955 7 | C 4.172479 -3.464700 0.159830 8 | N 4.775584 -4.449142 0.183341 9 | H 2.751963 0.879286 0.055962 -------------------------------------------------------------------------------- /qm7/0424.xyz: -------------------------------------------------------------------------------- 1 | 7 2 | charge = 0 3 | C 1.045009 -0.031300 0.082700 4 | C 2.250688 -0.031300 0.082700 5 | C 3.606038 -0.031300 0.082700 6 | C 4.817332 -0.031300 0.082700 7 | C 6.178798 -0.031300 0.082700 8 | N 7.335264 -0.031300 0.082700 9 | H -0.020338 -0.031300 0.082700 -------------------------------------------------------------------------------- /qm7/0013.xyz: -------------------------------------------------------------------------------- 1 | 7 2 | charge = 0 3 | C -0.110147 0.881827 0.068506 4 | C -0.794967 -0.397842 -0.068502 5 | O 0.617914 -0.330873 -0.000013 6 | H -0.094148 1.379883 1.034620 7 | H -0.012588 1.532334 -0.796951 8 | H -1.200508 -0.687434 -1.034610 9 | H -1.282066 -0.839885 0.796961 -------------------------------------------------------------------------------- /qm7/0002.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | C 0.995914 0.011511 -0.099221 4 | C 2.514686 0.011466 -0.099226 5 | H 0.597259 0.729877 -0.819596 6 | H 0.597259 0.276170 0.883106 7 | H 0.597278 -0.971531 -0.361167 8 | H 2.913322 0.994509 0.162719 9 | H 2.913341 -0.253192 -1.081553 10 | H 2.913341 -0.706900 0.621148 -------------------------------------------------------------------------------- /qm7/0022.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | C 1.006718 0.074683 0.048163 4 | C 2.336170 0.088664 -0.034538 5 | C 3.059381 0.292303 -1.237376 6 | C 3.703193 0.461976 -2.239572 7 | H 0.512784 -0.086183 0.998341 8 | H 0.384076 0.222691 -0.825968 9 | H 2.934371 -0.062870 0.860422 10 | H 4.264498 0.612928 -3.131061 -------------------------------------------------------------------------------- /qm7/0214.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | O 0.855392 0.004599 -0.173647 4 | N 2.209970 -0.035201 0.027465 5 | C 2.842237 0.179665 -1.058484 6 | C 4.257823 0.182016 -1.070393 7 | C 5.456781 0.198195 -1.152171 8 | H 0.496273 -0.168608 0.701750 9 | H 2.306831 0.364144 -1.990827 10 | H 6.519873 0.208802 -1.205792 -------------------------------------------------------------------------------- /qm7/0484.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | C 0.962815 -0.024251 0.086985 4 | C 2.299485 -0.024686 0.088607 5 | C 3.047223 -0.354052 1.263810 6 | N 3.641693 -0.619802 2.212030 7 | C 3.050261 0.304116 -1.084629 8 | N 3.647572 0.569394 -2.031189 9 | H 0.411259 -0.275503 0.983436 10 | H 0.413793 0.227385 -0.810940 -------------------------------------------------------------------------------- /qm7/0626.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | N 1.028012 -0.008285 0.006773 4 | C 2.179480 -0.037517 0.013004 5 | C 3.598089 -0.043354 0.014202 6 | C 4.302621 -1.155784 0.247910 7 | C 5.721284 -1.161702 0.249142 8 | N 6.872707 -1.192276 0.255554 9 | H 4.090972 0.902148 -0.184448 10 | H 3.809734 -2.101279 0.446563 -------------------------------------------------------------------------------- /qm7/0923.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | O 1.038443 -0.075929 -0.052076 4 | C 2.238318 -0.045136 0.041597 5 | C 2.941145 0.347926 1.233636 6 | C 3.581005 0.669897 2.210074 7 | C 4.284962 1.033918 3.314043 8 | C 4.910013 1.356657 4.292798 9 | H 2.895468 -0.323965 -0.803605 10 | H 5.460656 1.642123 5.158533 -------------------------------------------------------------------------------- /qm7/0938.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | O 1.078096 0.452563 0.395913 4 | C 2.100332 0.042455 -0.083729 5 | C 2.800013 -1.121807 0.406294 6 | C 3.409888 -2.097743 0.773128 7 | C 4.148969 -3.237014 1.264103 8 | O 4.051595 -4.340805 0.800061 9 | H 2.586777 0.534197 -0.946712 10 | H 4.821338 -3.010147 2.112431 -------------------------------------------------------------------------------- /qm7/0045.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | C 0.911603 0.087880 -0.022706 4 | C 2.238416 0.006815 -0.014620 5 | C 2.975996 -0.285002 -1.249851 6 | O 4.174267 -0.374177 -1.321764 7 | H 0.338241 0.301571 0.871342 8 | H 0.353317 -0.060484 -0.942834 9 | H 2.827599 0.149316 0.885717 10 | H 2.334471 -0.424008 -2.147985 -------------------------------------------------------------------------------- /qm7/0054.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | O 0.897997 0.016494 -0.037159 4 | C 2.310539 0.011374 -0.047531 5 | C 2.792536 -0.594916 -1.277302 6 | C 3.217151 -1.090766 -2.283050 7 | H 0.612364 0.422078 0.785442 8 | H 2.714400 -0.557164 0.801974 9 | H 2.714408 1.031418 0.018789 10 | H 3.586105 -1.532219 -3.178465 -------------------------------------------------------------------------------- /qm7/0104.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | C 1.047234 -0.013118 -0.065264 4 | C 2.243976 0.016440 -0.044966 5 | C 3.699443 0.037485 -0.030538 6 | C 4.249509 1.152947 0.735032 7 | N 4.703449 2.022504 1.331829 8 | H -0.017182 -0.035015 -0.080322 9 | H 4.085884 0.100067 -1.053462 10 | H 4.085897 -0.894510 0.395680 -------------------------------------------------------------------------------- /qm7/0113.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | C 0.978822 -0.059910 -0.057523 4 | C 2.421692 -0.059779 -0.057546 5 | C 3.626794 -0.059804 -0.057537 6 | C 4.993633 -0.059910 -0.057496 7 | N 6.149002 -0.060023 -0.057460 8 | H 0.594324 0.448141 -0.945221 9 | H 0.594376 0.454776 0.826371 10 | H 0.594557 -1.082791 -0.053687 -------------------------------------------------------------------------------- /qm7/0184.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | O -0.373263 -1.051375 -0.002117 4 | C -1.144190 0.036446 -0.001966 5 | C -0.381450 1.152750 0.000498 6 | C 0.934953 0.632131 0.001832 7 | N 0.945043 -0.670169 0.000295 8 | H -2.208936 -0.136344 -0.003753 9 | H -0.700946 2.180710 0.001249 10 | H 1.875379 1.163862 0.003862 -------------------------------------------------------------------------------- /qm7/0206.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | N 0.950955 -0.010734 -0.055452 4 | C 2.301701 -0.075212 0.010200 5 | O 2.909956 -0.808659 0.756508 6 | C 2.979060 0.830077 -0.911079 7 | C 3.569861 1.562144 -1.656041 8 | H 0.413777 -0.606435 0.550720 9 | H 0.485800 0.612418 -0.689572 10 | H 4.108391 2.206502 -2.311384 -------------------------------------------------------------------------------- /qm7/0216.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | S -0.347830 -1.376561 -0.001464 4 | C -1.243940 0.059354 -0.001931 5 | C -0.377829 1.116997 0.000064 6 | C 0.955063 0.648492 0.001821 7 | N 1.119959 -0.654831 0.001259 8 | H -2.323933 0.075393 -0.003583 9 | H -0.670329 2.157615 0.000268 10 | H 1.835548 1.281632 0.003574 -------------------------------------------------------------------------------- /qm7/0273.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | C 1.034766 0.071900 -0.047300 4 | C 2.241771 0.071900 -0.047300 5 | C 3.596978 0.071900 -0.047300 6 | C 4.811444 0.071900 -0.047300 7 | C 6.166652 0.071900 -0.047300 8 | C 7.373657 0.071900 -0.047300 9 | H -0.029684 0.071900 -0.047300 10 | H 8.438107 0.071900 -0.047300 -------------------------------------------------------------------------------- /qm7/0921.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | O 0.990409 -0.056394 -0.035605 4 | C 2.198677 -0.056301 -0.035788 5 | C 2.978742 1.008602 0.555362 6 | C 3.626035 1.893337 1.046488 7 | C 2.978725 -1.121299 -0.626791 8 | C 3.626011 -2.006101 -1.117806 9 | H 4.190667 2.683268 1.484935 10 | H 4.190743 -2.795993 -1.556194 -------------------------------------------------------------------------------- /qm7/0948.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | O 2.616860 0.665357 -0.863280 4 | C 2.125497 -0.126589 -0.117331 5 | C 2.911135 -1.229584 0.597821 6 | O 2.317684 -1.980214 1.332182 7 | C 4.324878 -1.294791 0.339732 8 | C 5.502693 -1.326782 0.106846 9 | H 1.047771 -0.150738 0.139260 10 | H 6.548883 -1.362759 -0.093730 -------------------------------------------------------------------------------- /qm7/7166.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | O 1.037946 0.015580 -0.082360 4 | S 2.446426 0.185807 -0.092589 5 | O 3.070924 1.379440 -0.537333 6 | C 3.072009 -0.239754 1.427202 7 | C 3.497951 -0.511538 2.515436 8 | C 3.106763 -1.117976 -1.049203 9 | N 3.526606 -1.964041 -1.706258 10 | H 3.877176 -0.753518 3.483015 -------------------------------------------------------------------------------- /qm7/0009.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | C -0.061634 0.857724 0.060046 4 | C -0.766102 -0.430209 -0.072800 5 | N 0.684143 -0.395387 0.076829 6 | H -0.082673 1.389331 1.005095 7 | H 0.003531 1.493951 -0.817050 8 | H -1.186527 -0.681707 -1.041471 9 | H -1.302985 -0.841550 0.774981 10 | H 1.134138 -0.549054 -0.818331 -------------------------------------------------------------------------------- /qm7/0185.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | O -0.351892 -1.081810 -0.004002 4 | C -1.141467 0.023586 -0.002059 5 | C -0.336284 1.105212 0.000724 6 | N 0.980464 0.686569 0.000545 7 | C 0.901987 -0.596467 -0.002254 8 | H -2.205768 -0.136023 -0.002996 9 | H -0.605128 2.149086 0.002824 10 | H 1.704889 -1.317142 -0.003362 -------------------------------------------------------------------------------- /qm7/0217.xyz: -------------------------------------------------------------------------------- 1 | 8 2 | charge = 0 3 | S -0.469634 -1.440663 -0.003200 4 | C -1.269506 0.065243 -0.001515 5 | C -0.347745 1.066813 -0.000201 6 | N 0.957055 0.672526 -0.000493 7 | C 1.036867 -0.621225 -0.002013 8 | H -2.345629 0.138014 -0.001574 9 | H -0.584344 2.122619 0.001021 10 | H 1.969526 -1.169837 -0.002535 -------------------------------------------------------------------------------- /qm7/0083.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.969857 0.042313 0.051140 4 | C 2.415109 0.042226 0.051166 5 | C 3.622694 0.042223 0.051016 6 | C 4.986242 0.042280 0.051043 7 | C 6.192029 0.042323 0.051091 8 | H 0.580521 0.745879 -0.689397 9 | H 0.580464 0.331860 1.030683 10 | H 0.580443 -0.950763 -0.187901 11 | H 7.256041 0.042359 0.051160 -------------------------------------------------------------------------------- /qm7/4947.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.988390 0.046584 0.022491 4 | C 2.188145 0.091086 0.024178 5 | C 3.590957 0.165598 0.026117 6 | C 4.462437 1.208647 0.024434 7 | N 5.714651 0.669599 0.027907 8 | N 5.652976 -0.579637 0.031454 9 | O 4.311637 -0.959803 0.030498 10 | H -0.075844 0.002371 0.021032 11 | H 4.281962 2.269165 0.021079 -------------------------------------------------------------------------------- /qm7/6180.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | N 0.914385 -0.054837 0.021101 4 | C 2.062542 0.024468 0.024972 5 | C 3.470713 0.152934 0.029620 6 | C 4.279953 1.242314 0.030022 7 | C 5.571018 0.670095 0.035825 8 | N 5.524093 -0.633012 0.038574 9 | O 4.204738 -0.970772 0.034703 10 | H 3.992114 2.279581 0.026696 11 | H 6.531535 1.163928 0.038088 -------------------------------------------------------------------------------- /qm7/6201.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | N 0.983117 0.078538 0.050581 4 | C 2.134521 0.085468 0.052737 5 | C 3.546471 0.077272 0.055312 6 | C 4.396675 1.139201 0.057044 7 | O 5.648964 0.714343 0.059254 8 | N 5.671454 -0.662305 0.059062 9 | C 4.430090 -1.038665 0.056749 10 | H 4.237574 2.206176 0.056933 11 | H 4.182735 -2.089827 0.056127 -------------------------------------------------------------------------------- /qm7/7109.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | N 0.988048 0.092572 0.030083 4 | C 2.140320 0.082779 0.033693 5 | C 3.551511 0.052157 0.038507 6 | C 4.423047 1.114736 0.040565 7 | C 5.750009 0.644436 0.045411 8 | N 5.907250 -0.661158 0.047136 9 | S 4.458796 -1.396645 0.043126 10 | H 4.120538 2.151980 0.038606 11 | H 6.630669 1.276152 0.047773 -------------------------------------------------------------------------------- /qm7/0016.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 1.097968 0.012898 0.013824 4 | O 2.497060 0.031460 -0.013340 5 | C 2.994420 0.770044 -1.093001 6 | H 0.790997 -0.577805 0.877301 7 | H 0.682363 -0.443671 -0.896080 8 | H 0.682385 1.026419 0.109614 9 | H 4.083106 0.736551 -1.044069 10 | H 2.667964 1.819148 -1.049231 11 | H 2.667937 0.349054 -2.054918 -------------------------------------------------------------------------------- /qm7/0057.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.906389 -0.027501 0.019519 4 | N 2.349444 -0.001174 0.045992 5 | C 3.077020 0.799346 0.851274 6 | O 4.284829 0.836269 0.888256 7 | H 0.581717 -0.760357 -0.717670 8 | H 0.486724 0.940561 -0.266941 9 | H 0.486737 -0.319672 0.985878 10 | H 2.871928 -0.608332 -0.564801 11 | H 2.440011 1.439169 1.494793 -------------------------------------------------------------------------------- /qm7/0074.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.984865 -0.071565 0.054864 4 | C 2.182711 -0.052117 0.087665 5 | C 3.640734 -0.038446 0.110756 6 | C 4.200658 0.647868 1.269126 7 | C 4.674520 1.208986 2.216151 8 | H -0.079073 -0.085550 0.031253 9 | H 4.011287 0.437892 -0.804366 10 | H 4.011271 -1.069888 0.088937 11 | H 5.089946 1.708530 3.059114 -------------------------------------------------------------------------------- /qm7/0166.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 1.018461 0.050205 -0.085542 4 | C 2.516467 -0.017209 -0.128530 5 | O 3.129405 -0.893006 -0.687434 6 | C 3.210802 1.061080 0.559631 7 | C 3.765744 1.959557 1.132787 8 | H 0.597791 -0.796126 -0.625774 9 | H 0.676790 0.989893 -0.527764 10 | H 0.676766 0.044700 0.952979 11 | H 4.276083 2.748006 1.635857 -------------------------------------------------------------------------------- /qm7/1119.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | O 1.044584 -0.064558 0.061540 4 | C 2.236393 -0.012534 0.057602 5 | C 3.096761 1.223945 0.056727 6 | C 4.353662 0.796739 0.051363 7 | C 4.281632 -0.696933 0.048442 8 | N 3.099331 -1.172644 0.051692 9 | H 2.702638 2.228561 0.060131 10 | H 5.267135 1.374830 0.049236 11 | H 5.154865 -1.343905 0.043866 -------------------------------------------------------------------------------- /qm7/1134.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | O 0.977768 0.120792 0.075225 4 | C 2.172741 -0.003640 0.045625 5 | C 2.862690 -1.279065 0.288604 6 | C 4.196444 -1.336531 0.238001 7 | C 4.937967 -2.525408 0.459985 8 | N 5.559081 -3.479352 0.636853 9 | H 2.841534 0.856504 -0.171934 10 | H 2.251711 -2.148518 0.505378 11 | H 4.777364 -0.444082 0.017763 -------------------------------------------------------------------------------- /qm7/2288.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.919662 0.043154 -0.067410 4 | C 2.114677 0.082277 -0.073220 5 | C 3.576028 0.115266 -0.078108 6 | C 4.106484 0.576613 -1.368889 7 | N 4.524137 0.910519 -2.383890 8 | C 4.106370 0.931967 1.022843 9 | N 4.523944 1.546554 1.896955 10 | H -0.145350 0.013044 -0.062779 11 | H 3.953048 -0.906404 0.073699 -------------------------------------------------------------------------------- /qm7/4953.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.922021 -0.025398 0.067749 4 | C 2.121562 -0.002657 0.068277 5 | C 3.534120 -0.028718 0.068788 6 | N 4.275313 1.049452 0.071316 7 | O 5.546279 0.618802 0.070934 8 | N 5.626082 -0.729093 0.068177 9 | C 4.403752 -1.153634 0.066809 10 | H -0.142958 -0.030795 0.067312 11 | H 4.166838 -2.205370 0.064538 -------------------------------------------------------------------------------- /qm7/4977.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.923973 -0.054236 0.055783 4 | C 2.121425 0.010370 0.053032 5 | C 3.530723 0.078854 0.049813 6 | N 4.288967 1.131757 0.045733 7 | C 5.530480 0.572251 0.044331 8 | N 5.549142 -0.726615 0.047304 9 | O 4.219675 -1.069183 0.050982 10 | H -0.140034 -0.106493 0.058214 11 | H 6.444649 1.147104 0.041017 -------------------------------------------------------------------------------- /qm7/4981.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.957952 0.042761 0.077911 4 | C 2.156825 0.050057 0.078229 5 | C 3.573612 0.042438 0.078592 6 | N 4.275194 1.146289 0.079689 7 | O 5.573881 0.699596 0.079677 8 | C 5.520956 -0.627098 0.078583 9 | N 4.328569 -1.107665 0.077883 10 | H -0.106935 0.038874 0.077630 11 | H 6.459547 -1.161841 0.078407 -------------------------------------------------------------------------------- /qm7/4984.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 1.069985 0.033712 0.044384 4 | C 2.268294 0.087964 0.044788 5 | C 3.674481 0.155296 0.045265 6 | N 4.431264 1.204677 0.046491 7 | N 5.726750 0.745297 0.046429 8 | C 5.653492 -0.537000 0.045160 9 | O 4.391557 -0.995975 0.044348 10 | H 0.005714 -0.008416 0.044030 11 | H 6.457253 -1.255556 0.044694 -------------------------------------------------------------------------------- /qm7/6198.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | N 1.028924 -0.090581 0.083111 4 | C 2.179549 -0.034611 0.085993 5 | C 3.583091 0.072521 0.089385 6 | C 4.434274 1.130048 0.087961 7 | N 5.722606 0.660992 0.093079 8 | C 5.596882 -0.621845 0.097216 9 | O 4.333122 -1.065451 0.095380 10 | H 4.195565 2.181397 0.083639 11 | H 6.375098 -1.369371 0.101925 -------------------------------------------------------------------------------- /qm7/6399.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | N 0.956450 -0.025862 0.068747 4 | C 2.303845 0.028174 0.012670 5 | O 2.940813 0.737820 -0.730011 6 | C 2.976143 -0.868874 0.950286 7 | C 3.597880 -1.582501 1.696275 8 | C 4.295928 -2.394838 2.545820 9 | N 4.878225 -3.083968 3.266513 10 | H 0.428271 0.565764 -0.550226 11 | H 0.477744 -0.635805 0.706526 -------------------------------------------------------------------------------- /qm7/6861.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | O 1.021464 0.183246 0.064211 4 | N 2.364770 -0.006642 -0.008400 5 | C 3.002753 1.027191 0.386935 6 | C 4.412672 1.013876 0.381846 7 | C 5.618949 1.068489 0.402734 8 | C 6.982532 1.115416 0.420681 9 | N 8.137355 1.157883 0.436930 10 | H 0.655284 -0.648726 -0.253933 11 | H 2.482812 1.922468 0.729286 -------------------------------------------------------------------------------- /qm7/6992.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.948912 0.073167 0.013173 4 | C 2.148449 0.132719 0.013775 5 | C 3.566316 0.154127 0.014400 6 | N 4.255508 1.286531 0.016642 7 | S 5.817788 0.888214 0.016602 8 | N 5.682182 -0.726928 0.013756 9 | C 4.399599 -1.001131 0.012751 10 | H -0.115123 0.034960 0.012666 11 | H 4.050759 -2.025858 0.010836 -------------------------------------------------------------------------------- /qm7/6998.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 1.033022 -0.092535 0.040394 4 | C 2.233551 -0.067250 0.042365 5 | C 3.648740 -0.020803 0.044639 6 | C 4.422819 1.114872 0.042620 7 | S 6.030912 0.648272 0.046725 8 | N 5.642987 -0.991155 0.050876 9 | N 4.389409 -1.174576 0.049275 10 | H -0.031076 -0.125661 0.038677 11 | H 4.083536 2.138626 0.039038 -------------------------------------------------------------------------------- /qm7/7007.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 1.043170 -0.110852 0.060337 4 | C 2.241681 -0.056504 0.060874 5 | C 3.663132 0.005341 0.061507 6 | N 4.283413 1.167935 0.063223 7 | S 5.886860 0.871511 0.063472 8 | C 5.661058 -0.816074 0.061243 9 | N 4.403627 -1.142945 0.060338 10 | H -0.020426 -0.158526 0.059861 11 | H 6.470294 -1.534995 0.060646 -------------------------------------------------------------------------------- /qm7/7117.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | N 0.998331 -0.082780 0.038873 4 | C 2.149773 -0.052911 0.041717 5 | C 3.567688 -0.029696 0.044993 6 | C 4.340341 1.108273 0.046698 7 | S 5.961715 0.654074 0.050475 8 | N 5.687273 -0.959240 0.049996 9 | C 4.399240 -1.182879 0.046992 10 | H 4.004805 2.134758 0.045844 11 | H 4.031644 -2.202399 0.046222 -------------------------------------------------------------------------------- /qm7/7121.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | N 0.938532 0.118925 0.070125 4 | C 2.089100 0.073391 0.066621 5 | C 3.504458 -0.031903 0.062501 6 | N 4.317747 0.987556 0.057389 7 | C 5.602761 0.561192 0.054513 8 | C 5.779170 -0.793287 0.057443 9 | S 4.273025 -1.574150 0.064366 10 | H 6.403349 1.288490 0.050120 11 | H 6.703069 -1.350924 0.056002 -------------------------------------------------------------------------------- /qm7/7148.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | O 2.874040 -0.734334 -0.825554 4 | C 2.298730 -0.030301 -0.068815 5 | S 3.117056 1.171371 1.053970 6 | O 2.704612 2.473432 0.627766 7 | O 2.867684 0.717454 2.387733 8 | C 4.768304 0.955625 0.685648 9 | C 5.927781 0.797956 0.420697 10 | H 1.201392 0.012005 0.076442 11 | H 6.960001 0.662003 0.189214 -------------------------------------------------------------------------------- /qm7/7165.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | O 1.061274 0.039468 0.127834 4 | S 2.476941 -0.031027 -0.002843 5 | O 3.088942 -0.640758 -1.134143 6 | C 3.107069 1.548443 0.158223 7 | C 3.525822 2.671097 0.225996 8 | C 3.106770 -0.765228 1.404980 9 | C 3.525277 -1.326074 2.379970 10 | H 3.896920 3.668787 0.286932 11 | H 3.896484 -1.824108 3.246562 -------------------------------------------------------------------------------- /qm7/0007.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 1.047131 -0.042815 -0.071017 4 | C 2.545641 -0.062963 -0.009037 5 | C 3.257094 -0.408663 1.054736 6 | H 0.689354 0.275576 -1.050738 7 | H 0.628094 0.641401 0.671580 8 | H 0.628087 -1.032864 0.127478 9 | H 3.076553 0.230386 -0.911735 10 | H 2.783586 -0.710844 1.984608 11 | H 4.340571 -0.402815 1.036725 -------------------------------------------------------------------------------- /qm7/0014.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 1.041270 -0.091993 -0.010130 4 | C 2.554404 -0.085301 -0.041296 5 | O 3.084012 0.963077 -0.827254 6 | H 0.669741 -0.884195 0.645372 7 | H 0.627861 -0.268450 -1.008173 8 | H 0.660042 0.864998 0.352253 9 | H 2.930493 -1.058977 -0.385874 10 | H 2.952534 0.074210 0.963530 11 | H 2.750753 0.864822 -1.722818 -------------------------------------------------------------------------------- /qm7/0035.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 1.048304 -0.041540 -0.008308 4 | C 2.573619 -0.061559 0.037031 5 | C 3.088128 -0.610768 1.282561 6 | N 3.478576 -1.047908 2.271559 7 | H 0.712154 0.377484 -0.957628 8 | H 0.642656 0.566776 0.800679 9 | H 0.642552 -1.049140 0.087448 10 | H 2.977892 0.948197 -0.077282 11 | H 2.977819 -0.657542 -0.786159 -------------------------------------------------------------------------------- /qm7/0041.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | N 1.015897 -0.068444 -0.096412 4 | C 2.472669 -0.068853 -0.051399 5 | C 2.969640 -0.884201 1.047421 6 | C 3.380616 -1.534011 1.968599 7 | H 0.695348 0.557748 -0.824554 8 | H 0.642031 0.270085 0.781476 9 | H 2.922471 0.932113 0.043340 10 | H 2.845287 -0.488308 -0.992035 11 | H 3.743831 -2.119938 2.779354 -------------------------------------------------------------------------------- /qm7/0055.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 1.039945 0.054757 -0.067269 4 | C 2.532818 0.020540 -0.048669 5 | N 3.139842 -0.954339 0.480849 6 | O 4.515071 -0.809973 0.402447 7 | H 0.683250 0.959776 -0.558845 8 | H 0.633687 0.034152 0.946428 9 | H 0.633702 -0.806798 -0.601815 10 | H 3.104561 0.838241 -0.492804 11 | H 4.840544 -1.604456 0.833978 -------------------------------------------------------------------------------- /qm7/0056.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.928742 0.017415 -0.053157 4 | C 2.437153 0.056780 -0.017940 5 | N 3.068705 -0.838682 -0.818699 6 | O 3.044009 0.838863 0.681426 7 | H 0.520899 -0.736554 -0.727393 8 | H 0.565030 1.001379 -0.352484 9 | H 0.565018 -0.170520 0.958007 10 | H 2.570570 -1.486935 -1.398397 11 | H 4.074064 -0.845346 -0.824655 -------------------------------------------------------------------------------- /qm7/0058.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 1.007954 -0.106111 0.226364 4 | O 2.393051 -0.098759 -0.054919 5 | N 2.642122 0.738674 -1.111584 6 | C 3.871381 0.782033 -1.405632 7 | H 0.881266 -0.785422 1.068896 8 | H 0.436206 -0.469454 -0.631650 9 | H 0.658859 0.892978 0.500319 10 | H 4.149221 1.423724 -2.232610 11 | H 4.626039 0.210739 -0.866763 -------------------------------------------------------------------------------- /qm7/0131.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | N 1.010548 0.062538 -0.050227 4 | C 2.157751 -0.011930 0.006465 5 | C 3.591112 -0.081134 0.068694 6 | C 4.314114 -0.791376 -1.016884 7 | N 4.387171 0.652327 -0.915728 8 | H 3.996845 -0.081984 1.074573 9 | H 3.714580 -1.239145 -1.801913 10 | H 5.226122 -1.319717 -0.763144 11 | H 3.778357 1.094521 -1.597037 -------------------------------------------------------------------------------- /qm7/0134.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | N 1.052693 0.071362 0.074156 4 | C 2.398653 0.021285 0.017159 5 | C 3.131502 -0.725810 -0.833257 6 | C 4.541136 -0.696901 -0.800348 7 | N 5.696145 -0.685483 -0.787350 8 | H 0.589285 0.656772 0.740548 9 | H 0.483194 -0.473978 -0.546592 10 | H 2.906655 0.654075 0.737464 11 | H 2.664117 -1.371811 -1.568600 -------------------------------------------------------------------------------- /qm7/0158.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.948044 -0.084944 0.033320 4 | C 2.393220 -0.093915 0.007267 5 | C 3.597829 -0.114582 -0.038006 6 | C 5.035509 -0.106129 -0.032591 7 | O 5.723208 -0.585227 -0.898129 8 | H 0.561395 -1.107161 0.021338 9 | H 0.555079 0.429985 -0.847000 10 | H 0.569221 0.417537 0.925786 11 | H 5.486395 0.386955 0.850316 -------------------------------------------------------------------------------- /qm7/0180.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | O 1.118037 0.363614 0.277040 4 | C 2.156534 -0.167288 0.013068 5 | C 2.968039 0.162869 -1.227587 6 | C 4.396765 0.086186 -0.994781 7 | C 5.570643 0.015920 -0.757578 8 | H 2.588739 -0.958728 0.659122 9 | H 2.663472 1.147151 -1.591223 10 | H 2.677653 -0.568539 -1.994405 11 | H 6.615018 -0.041186 -0.559557 -------------------------------------------------------------------------------- /qm7/0215.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | S -0.467586 -1.426669 -0.003804 4 | C -1.266643 0.079414 -0.001703 5 | C -0.378436 1.114202 0.000393 6 | C 0.967750 0.671851 0.000286 7 | C 1.069059 -0.688088 -0.001889 8 | H -2.344961 0.124524 -0.002123 9 | H -0.676005 2.154478 0.001958 10 | H 1.824358 1.332869 0.001758 11 | H 1.963964 -1.291372 -0.002465 -------------------------------------------------------------------------------- /qm7/0418.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.991467 -0.057445 0.038841 4 | C 2.329745 -0.090982 0.015570 5 | C 3.078145 -1.085310 -0.676286 6 | C 3.725408 -1.915297 -1.253866 7 | C 3.084689 0.910930 0.712824 8 | N 3.688301 1.715122 1.272481 9 | H 0.415739 -0.809416 -0.484460 10 | H 0.466533 0.719142 0.579225 11 | H 4.297283 -2.652333 -1.767338 -------------------------------------------------------------------------------- /qm7/0423.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.899784 -0.031523 0.051159 4 | C 2.101752 -0.076552 0.070424 5 | C 3.512167 -0.088598 0.075587 6 | C 4.242299 -1.122858 0.518246 7 | C 5.659760 -1.103371 0.509912 8 | N 6.812497 -1.110586 0.513005 9 | H -0.164576 0.000848 0.037310 10 | H 4.014047 0.797180 -0.303518 11 | H 3.768100 -2.019250 0.901894 -------------------------------------------------------------------------------- /qm7/1016.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 1.033250 -0.064397 0.086986 4 | C 2.367801 -0.018970 0.075936 5 | C 3.135138 -0.739498 1.126396 6 | O 4.329105 -0.759824 1.202775 7 | C 3.094148 0.703978 -0.918343 8 | N 3.677132 1.287159 -1.720518 9 | H 0.520461 -0.625651 0.860927 10 | H 0.431353 0.443277 -0.655591 11 | H 2.486421 -1.271265 1.853142 -------------------------------------------------------------------------------- /qm7/1017.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 1.362761 -0.307816 0.044140 4 | C 1.870236 0.425589 -0.942407 5 | C 3.298960 0.448189 -1.268746 6 | O 3.782759 1.102977 -2.156048 7 | C 4.173635 -0.401231 -0.432484 8 | N 4.863546 -1.058152 0.211446 9 | H 1.993189 -0.935779 0.665830 10 | H 0.301272 -0.302544 0.260120 11 | H 1.257143 1.059067 -1.574341 -------------------------------------------------------------------------------- /qm7/1124.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | O 0.939405 0.037685 -0.045058 4 | C 2.137211 0.102170 -0.048652 5 | C 3.036742 1.280820 -0.052092 6 | C 4.271423 0.782672 -0.055435 7 | N 4.322239 -0.669463 -0.054650 8 | C 3.119604 -1.069886 -0.050826 9 | H 2.717493 2.310594 -0.051811 10 | H 5.214185 1.311939 -0.058575 11 | H 2.831887 -2.116022 -0.049301 -------------------------------------------------------------------------------- /qm7/1141.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | O 1.032876 -0.066899 -0.073503 4 | C 2.440532 -0.081445 -0.071865 5 | C 2.912224 -1.444908 0.082832 6 | C 3.332862 -2.566132 0.210042 7 | C 3.809871 -3.839271 0.354469 8 | N 4.216813 -4.913490 0.476305 9 | H 0.745222 0.844066 -0.176821 10 | H 2.856658 0.516086 0.752133 11 | H 2.856642 0.316292 -1.008793 -------------------------------------------------------------------------------- /qm7/2981.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | N 1.048884 -0.006486 -0.129222 4 | C 2.193436 -0.055043 -0.058303 5 | C 3.651255 -0.101720 0.009851 6 | C 4.140711 -0.874173 1.137807 7 | C 4.562694 -1.510253 2.066620 8 | C 5.046053 -2.233399 3.122586 9 | N 5.457389 -2.842863 4.012546 10 | H 4.032642 0.923871 0.069456 11 | H 4.032637 -0.528034 -0.924841 -------------------------------------------------------------------------------- /qm7/4540.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | O 0.947064 -0.101643 -0.230046 4 | C 2.270340 0.105349 -0.131181 5 | O 2.833394 0.916764 -0.801681 6 | C 2.939742 -0.729225 0.844123 7 | C 3.530727 -1.409837 1.649816 8 | C 4.195487 -2.175563 2.556243 9 | C 4.783018 -2.854638 3.359635 10 | H 0.674088 -0.791324 0.386893 11 | H 5.305441 -3.453283 4.068898 -------------------------------------------------------------------------------- /qm7/6222.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | N 0.999715 -0.013137 -0.073258 4 | C 2.148052 0.054127 -0.076879 5 | C 3.563749 0.133469 -0.081336 6 | N 4.294491 1.198613 -0.085471 7 | C 5.581570 0.721856 -0.088527 8 | C 5.550405 -0.630844 -0.086004 9 | O 4.257377 -1.022301 -0.081354 10 | H 6.434441 1.380950 -0.092305 11 | H 6.293999 -1.409242 -0.086866 -------------------------------------------------------------------------------- /qm7/6858.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | O 0.917255 -0.013245 -0.097540 4 | N 2.262776 -0.030005 -0.015173 5 | C 2.829286 0.200891 -1.147514 6 | C 2.161768 0.451241 -2.375463 7 | C 1.614218 0.664643 -3.422049 8 | C 4.262388 0.198842 -1.137292 9 | N 5.412105 0.205845 -1.171469 10 | H 0.633381 -0.197277 0.804973 11 | H 1.125523 0.854064 -4.349472 -------------------------------------------------------------------------------- /qm7/6986.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.825324 0.102126 -0.025790 4 | C 2.027392 0.084798 -0.023921 5 | C 3.432012 0.057743 -0.021732 6 | C 4.313996 1.115541 -0.022382 7 | N 5.614643 0.754434 -0.019724 8 | N 5.811228 -0.506862 -0.017074 9 | S 4.372766 -1.356509 -0.017834 10 | H -0.239313 0.120618 -0.027412 11 | H 4.041962 2.161021 -0.024730 -------------------------------------------------------------------------------- /qm7/7115.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | N 0.927942 0.235427 -0.069024 4 | C 2.077802 0.154687 -0.065430 5 | C 3.483804 0.057329 -0.061043 6 | C 4.398109 1.080217 -0.060612 7 | N 5.697091 0.701781 -0.055913 8 | C 5.793883 -0.593938 -0.052735 9 | S 4.312179 -1.447098 -0.055250 10 | H 4.134067 2.129244 -0.063731 11 | H 6.735705 -1.127250 -0.048752 -------------------------------------------------------------------------------- /qm7/0005.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C -0.026376 0.860245 0.053380 4 | C -0.735778 -0.452689 -0.069205 5 | C 0.761037 -0.407493 -0.069527 6 | H -0.041600 1.358344 1.014983 7 | H -0.047169 1.530567 -0.797065 8 | H -1.237845 -0.674304 -1.002949 9 | H -1.232253 -0.846542 0.809121 10 | H 1.275608 -0.597576 -1.003414 11 | H 1.281176 -0.769842 0.808665 -------------------------------------------------------------------------------- /qm7/0136.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | O -0.352980 -1.073772 -0.004264 4 | C -1.132471 0.030020 -0.002197 5 | C -0.371635 1.149255 0.001002 6 | C 0.983887 0.702455 0.000892 7 | C 0.930075 -0.649825 -0.002347 8 | H -2.195953 -0.141861 -0.003358 9 | H -0.728911 2.166577 0.003166 10 | H 1.876064 1.307940 0.002957 11 | H 1.682913 -1.420390 -0.003641 -------------------------------------------------------------------------------- /qm7/0147.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.899710 0.099637 -0.079517 4 | C 2.098015 0.035404 -0.091254 5 | C 3.532534 -0.043704 -0.067271 6 | C 4.277738 -0.729022 -1.128064 7 | O 4.247371 0.680643 -1.061238 8 | H -0.163164 0.158579 -0.078021 9 | H 3.979312 -0.000084 0.923657 10 | H 3.723985 -1.169794 -1.952207 11 | H 5.231188 -1.191659 -0.885086 -------------------------------------------------------------------------------- /qm7/0421.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.925255 -0.034615 -0.058517 4 | C 2.256072 -0.119234 -0.056734 5 | C 2.960343 -1.342099 -0.031733 6 | C 3.592032 -2.372745 -0.010662 7 | C 4.294847 -3.541853 0.013238 8 | N 4.890169 -4.532645 0.033495 9 | H 0.434154 0.930070 -0.078229 10 | H 0.301071 -0.919723 -0.040470 11 | H 2.864346 0.781253 -0.075088 -------------------------------------------------------------------------------- /qm7/1138.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | O 1.037352 -0.075333 0.005681 4 | C 2.442555 -0.069951 -0.087270 5 | C 2.947207 -0.864843 -1.206525 6 | C 3.333392 -1.560674 -2.102306 7 | C 2.883632 1.327962 -0.202898 8 | N 3.258334 2.410980 -0.265053 9 | H 0.736852 -0.972031 -0.172311 10 | H 2.895833 -0.459834 0.837661 11 | H 3.680944 -2.166276 -2.906778 -------------------------------------------------------------------------------- /qm7/4964.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.967170 -0.033305 -0.101193 4 | C 2.167190 0.000103 -0.099480 5 | C 3.575663 0.049207 -0.097552 6 | C 4.422569 1.111720 -0.099298 7 | O 5.663007 0.666433 -0.096203 8 | N 5.583886 -0.744812 -0.092389 9 | N 4.385257 -1.069926 -0.093251 10 | H -0.096865 -0.070307 -0.102719 11 | H 4.262722 2.177178 -0.102516 -------------------------------------------------------------------------------- /qm7/6191.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | N 0.925639 0.092713 -0.093010 4 | C 2.075290 0.074503 -0.092773 5 | C 3.495622 -0.007331 -0.092501 6 | N 4.224941 1.083379 -0.092528 7 | O 5.511854 0.654531 -0.092227 8 | C 5.546953 -0.680844 -0.092023 9 | C 4.292666 -1.180518 -0.092178 10 | H 6.527032 -1.130792 -0.091776 11 | H 3.969483 -2.206921 -0.092083 -------------------------------------------------------------------------------- /qm7/6210.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | N 0.944289 -0.080827 -0.072463 4 | C 2.095004 -0.089713 -0.069280 5 | C 3.512468 -0.070225 -0.065542 6 | C 4.323474 1.016364 -0.067024 7 | O 5.595644 0.574094 -0.062120 8 | C 5.492463 -0.771164 -0.057872 9 | N 4.289777 -1.216280 -0.059630 10 | H 4.158024 2.079839 -0.071042 11 | H 6.413458 -1.332588 -0.053516 -------------------------------------------------------------------------------- /qm7/7004.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.984523 -0.024214 -0.001143 4 | C 2.185809 -0.012288 -0.003716 5 | C 3.595711 -0.053385 -0.006553 6 | N 4.392413 0.989597 -0.011704 7 | C 5.670130 0.549680 -0.012931 8 | N 5.923209 -0.736461 -0.009179 9 | S 4.490877 -1.519008 -0.003548 10 | H -0.080424 -0.018789 0.001086 11 | H 6.487450 1.260760 -0.017022 -------------------------------------------------------------------------------- /qm7/7010.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | C 0.972542 0.065966 -0.068297 4 | C 2.173044 0.034220 -0.068033 5 | C 3.581668 -0.038550 -0.067739 6 | N 4.377783 0.998147 -0.067031 7 | N 5.675375 0.658172 -0.066897 8 | C 5.862678 -0.625579 -0.067500 9 | S 4.424062 -1.546225 -0.068303 10 | H -0.091479 0.109235 -0.068523 11 | H 6.844627 -1.078187 -0.067497 -------------------------------------------------------------------------------- /qm7/7113.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | N 1.008874 -0.119057 -0.016789 4 | C 2.157713 -0.055209 -0.016399 5 | C 3.586366 -0.027788 -0.015889 6 | N 4.218148 1.131897 -0.015252 7 | S 5.818433 0.856245 -0.014795 8 | C 5.710696 -0.833330 -0.015443 9 | C 4.393843 -1.191479 -0.016026 10 | H 6.578800 -1.475971 -0.015374 11 | H 4.014628 -2.203019 -0.016522 -------------------------------------------------------------------------------- /qm7/7119.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | charge = 0 3 | N 0.919432 -0.102845 -0.044046 4 | C 2.070234 -0.085438 -0.040786 5 | C 3.493740 -0.024033 -0.036896 6 | C 4.201955 1.146901 -0.038801 7 | S 5.861701 0.798918 -0.032853 8 | C 5.496392 -0.880586 -0.028247 9 | N 4.236940 -1.171268 -0.030892 10 | H 3.819576 2.155380 -0.043298 11 | H 6.284539 -1.621729 -0.023482 -------------------------------------------------------------------------------- /qm7/5861.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.962952 0.620772 0.010275 4 | N 2.178162 0.289283 0.086287 5 | O 2.926965 1.362402 0.577806 6 | C 4.253527 1.077327 0.687983 7 | O 4.782196 0.047365 0.413228 8 | C 4.931947 2.246137 1.201480 9 | C 5.549648 3.182737 1.624628 10 | H 0.287886 -0.141415 -0.361428 11 | H 0.589057 1.603249 0.293443 12 | H 6.101059 4.013734 1.999308 -------------------------------------------------------------------------------- /qm7/0021.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.856728 -0.343419 -0.012216 4 | C 2.053588 0.237241 -0.086189 5 | C 2.707634 0.895996 1.026671 6 | C 3.904490 1.476663 0.952697 7 | H 0.404385 -0.825189 -0.870268 8 | H 0.292634 -0.352898 0.915016 9 | H 2.595221 0.230524 -1.029910 10 | H 2.166004 0.902704 1.970394 11 | H 4.468585 1.486144 0.025465 12 | H 4.356831 1.958433 1.810750 -------------------------------------------------------------------------------- /qm7/0026.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.892564 0.034115 0.001584 4 | C 2.344087 0.033748 0.001928 5 | C 3.546122 0.034096 0.001990 6 | C 4.997633 0.034214 0.001624 7 | H 0.498583 -0.267222 0.975579 8 | H 0.498943 -0.658584 -0.746706 9 | H 0.499368 1.028601 -0.224429 10 | H 5.390927 0.671671 -0.794421 11 | H 5.391259 -0.973756 -0.152534 12 | H 5.391513 0.404807 0.951486 -------------------------------------------------------------------------------- /qm7/0204.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 1.038758 0.016704 -0.130175 4 | C 2.380019 0.075829 -0.035293 5 | C 3.103684 0.536822 1.006570 6 | C 4.542014 0.521959 0.927644 7 | O 5.303520 0.904738 1.788218 8 | H 0.592526 -0.344503 -0.950494 9 | H 0.452532 0.333951 0.620290 10 | H 2.909485 -0.295848 -0.909818 11 | H 2.640573 0.921749 1.909627 12 | H 4.939980 0.111789 -0.031178 -------------------------------------------------------------------------------- /qm7/0212.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.713318 -0.592156 0.441030 4 | C 2.284071 0.277711 -0.135823 5 | N 2.958971 1.339198 0.513270 6 | C 4.130485 1.806166 -0.245706 7 | C 2.900021 2.593203 -0.255831 8 | H 2.326681 0.315784 -1.251277 9 | H 4.387406 1.265034 -1.153202 10 | H 4.968861 2.088348 0.378622 11 | H 2.311637 2.592465 -1.170247 12 | H 2.796939 3.477157 0.360842 -------------------------------------------------------------------------------- /qm7/0269.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.004270 -0.047914 0.054907 4 | C 2.334366 -0.017729 0.157167 5 | C 3.032983 0.329321 1.333185 6 | C 3.665725 0.621860 2.324491 7 | C 4.366097 0.951786 3.442509 8 | C 4.989270 1.244191 4.433382 9 | H 0.528197 -0.323161 -0.877810 10 | H 0.366438 0.199908 0.894704 11 | H 2.947712 -0.271939 -0.704280 12 | H 5.538533 1.502186 5.307645 -------------------------------------------------------------------------------- /qm7/0272.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.894095 0.074068 0.069833 4 | C 2.097542 0.090338 0.039718 5 | C 3.509000 0.089097 0.042006 6 | C 4.253851 0.620390 -0.942103 7 | C 5.665304 0.619184 -0.939872 8 | C 6.868750 0.635493 -0.970083 9 | H -0.170066 0.063800 0.088819 10 | H 4.000150 -0.371127 0.894472 11 | H 3.762655 1.080606 -1.794551 12 | H 7.932909 0.645780 -0.989139 -------------------------------------------------------------------------------- /qm7/0380.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.967284 -0.028672 0.054228 4 | C 2.300332 -0.028670 0.052497 5 | C 3.231424 1.093826 0.050575 6 | N 4.446380 0.686834 0.049175 7 | N 4.446383 -0.744168 0.050123 8 | C 3.231429 -1.151164 0.052062 9 | H 0.401551 0.896623 0.054361 10 | H 0.401555 -0.953969 0.055587 11 | H 2.982771 2.147939 0.050209 12 | H 2.982781 -2.205278 0.053093 -------------------------------------------------------------------------------- /qm7/0491.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.890058 0.042556 0.040404 4 | C 2.425457 0.008652 0.057862 5 | C 2.943909 0.051435 1.425856 6 | N 3.318221 0.114580 2.509446 7 | C 2.940282 -1.162359 -0.653411 8 | N 3.312433 -2.075532 -1.241571 9 | H 0.539690 0.942935 0.544317 10 | H 0.484121 -0.830103 0.550574 11 | H 0.537426 0.046711 -0.990615 12 | H 2.813313 0.894125 -0.459763 -------------------------------------------------------------------------------- /qm7/0582.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.404591 0.665028 0.169538 4 | N 2.633699 0.377191 0.046626 5 | N 3.028656 -0.608728 0.941618 6 | C 4.268336 -0.884985 0.804491 7 | C 4.896453 -1.864474 1.612738 8 | C 5.492223 -2.681726 2.262590 9 | H 0.994256 1.426867 -0.485978 10 | H 0.765354 0.173187 0.904372 11 | H 4.873369 -0.367843 0.055945 12 | H 6.002163 -3.409808 2.848770 -------------------------------------------------------------------------------- /qm7/0595.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 0.914092 -0.103641 0.092978 4 | C 2.175017 0.002464 0.089723 5 | C 3.030404 1.217444 0.089769 6 | C 4.292165 0.782297 0.085451 7 | C 4.206776 -0.695929 0.082770 8 | N 3.009221 -1.149023 0.085164 9 | H 0.486691 0.823037 0.095979 10 | H 2.663607 2.233851 0.092778 11 | H 5.203963 1.363175 0.084093 12 | H 5.063364 -1.363375 0.079104 -------------------------------------------------------------------------------- /qm7/0628.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 0.907538 0.049004 0.071701 4 | C 2.056440 0.041779 0.083909 5 | C 3.509830 0.047695 0.075090 6 | C 4.054613 0.811468 -1.141216 7 | C 5.507980 0.817236 -1.150310 8 | N 6.656873 0.809554 -1.138110 9 | H 3.868079 -0.984492 0.065397 10 | H 3.867722 0.505062 1.000600 11 | H 3.696507 1.843703 -1.131428 12 | H 3.696556 0.354220 -2.066722 -------------------------------------------------------------------------------- /qm7/0783.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.951601 -0.001051 0.072619 4 | C 2.270002 0.156375 0.024649 5 | C 3.025214 1.040657 0.930542 6 | O 4.228545 1.156873 0.854144 7 | C 2.272202 1.779692 1.932665 8 | C 1.675138 2.401470 2.769349 9 | H 0.436905 -0.662574 -0.614045 10 | H 0.350064 0.529750 0.802908 11 | H 2.888334 -0.365716 -0.698378 12 | H 1.161586 2.960224 3.517147 -------------------------------------------------------------------------------- /qm7/0899.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.971426 -0.215453 0.028002 4 | C 2.291574 -0.007369 0.032944 5 | C 3.085018 1.093863 0.034035 6 | C 4.422822 0.582742 0.040417 7 | C 4.323456 -0.762145 0.042616 8 | O 3.007194 -1.133945 0.038010 9 | H 0.526567 0.636103 0.024632 10 | H 2.768227 2.124172 0.030768 11 | H 5.336744 1.155198 0.043003 12 | H 5.036262 -1.567966 0.047052 -------------------------------------------------------------------------------- /qm7/0902.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.847670 -0.055306 0.055873 4 | C 2.199001 -0.014468 0.061134 5 | C 3.043238 1.049768 0.064571 6 | O 4.330500 0.609026 0.069513 7 | C 4.289074 -0.735096 0.069146 8 | C 3.012121 -1.183942 0.064137 9 | H 0.499793 0.840145 0.054698 10 | H 2.896186 2.116694 0.064154 11 | H 5.241150 -1.239659 0.072768 12 | H 2.674867 -2.207651 0.062686 -------------------------------------------------------------------------------- /qm7/0933.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.931597 0.122604 0.001814 4 | C 2.343243 0.097923 0.002472 5 | C 2.813858 -1.272953 0.043277 6 | C 3.235631 -2.403241 0.077093 7 | C 3.709485 -3.680579 0.115238 8 | C 4.129272 -4.810017 0.149210 9 | H 0.653894 1.041965 -0.027312 10 | H 2.754039 0.630676 0.872563 11 | H 2.753986 0.577894 -0.897835 12 | H 4.498406 -5.807684 0.179279 -------------------------------------------------------------------------------- /qm7/0949.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.103396 0.120357 -0.301684 4 | C 2.474686 0.047729 0.037569 5 | C 2.871412 1.342278 0.751672 6 | O 3.741367 2.069595 0.371321 7 | C 2.699668 -1.071141 0.935904 8 | C 2.927343 -1.950711 1.718787 9 | H 1.013558 0.735808 -1.035788 10 | H 3.113538 -0.055741 -0.848360 11 | H 2.243485 1.570623 1.636911 12 | H 3.122247 -2.745007 2.400669 -------------------------------------------------------------------------------- /qm7/0957.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 3.479278 2.092786 0.487213 4 | C 2.698567 1.266134 0.852471 5 | O 2.964753 -0.012506 1.135267 6 | C 4.330708 -0.432177 1.001719 7 | C 4.809409 -0.998315 2.247675 8 | C 5.225847 -1.473165 3.266675 9 | H 1.624726 1.441248 1.008464 10 | H 4.940700 0.422417 0.701289 11 | H 4.359707 -1.181793 0.207100 12 | H 5.592604 -1.891718 4.174238 -------------------------------------------------------------------------------- /qm7/0959.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.898014 0.170328 0.361227 4 | C 2.199947 -0.011731 0.075810 5 | O 2.597059 -0.846192 -0.681232 6 | C 3.035932 0.984453 0.850096 7 | C 4.460434 0.877976 0.616876 8 | C 5.643132 0.807520 0.438725 9 | H 0.406714 -0.484928 -0.153670 10 | H 2.804944 0.851837 1.912509 11 | H 2.673977 1.986164 0.594788 12 | H 6.691947 0.735783 0.272771 -------------------------------------------------------------------------------- /qm7/2921.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 0.907219 0.046601 0.086994 4 | C 2.059426 0.051338 0.090449 5 | C 3.471530 0.044847 0.094664 6 | C 4.312692 1.141083 0.098111 7 | N 5.555913 0.644334 0.101402 8 | N 5.601929 -0.689708 0.100411 9 | C 4.341853 -1.069955 0.096321 10 | H 4.101415 2.198114 0.098376 11 | H 6.417691 1.162477 0.104418 12 | H 4.081432 -2.117012 0.094654 -------------------------------------------------------------------------------- /qm7/4927.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.906377 -0.127972 0.044177 4 | C 2.104873 -0.049255 0.047033 5 | C 3.508588 0.056755 0.050379 6 | C 4.349567 1.126370 0.050129 7 | C 5.627893 0.529895 0.054726 8 | N 5.557538 -0.772173 0.057468 9 | O 4.228515 -1.080946 0.054770 10 | H -0.155854 -0.201545 0.041674 11 | H 4.084004 2.169401 0.047113 12 | H 6.598898 1.003551 0.056142 -------------------------------------------------------------------------------- /qm7/4943.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.903774 -0.052957 0.065604 4 | C 2.104790 -0.000960 0.067757 5 | C 3.504854 0.088117 0.070159 6 | C 4.380223 1.127972 0.067933 7 | N 5.664512 0.641385 0.072289 8 | C 5.518488 -0.638162 0.076849 9 | O 4.246551 -1.061280 0.075965 10 | H -0.159712 -0.100804 0.063702 11 | H 4.159019 2.182886 0.063504 12 | H 6.284589 -1.398097 0.081228 -------------------------------------------------------------------------------- /qm7/4956.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.918062 0.063858 0.040291 4 | C 2.119173 0.069532 0.042619 5 | C 3.532443 0.088895 0.045326 6 | C 4.356826 1.166864 0.043054 7 | O 5.632448 0.719289 0.047174 8 | C 5.518322 -0.622889 0.051801 9 | N 4.313409 -1.061392 0.051021 10 | H -0.146191 0.051858 0.038260 11 | H 4.200630 2.231438 0.038901 12 | H 6.435677 -1.190755 0.055654 -------------------------------------------------------------------------------- /qm7/6172.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 0.928569 -0.066040 0.044162 4 | C 2.078699 0.007165 0.048235 5 | C 3.483250 0.131007 0.053137 6 | C 4.294347 1.224492 0.053503 7 | C 5.621435 0.724219 0.059624 8 | C 5.511798 -0.628170 0.062478 9 | O 4.221831 -1.007030 0.058616 10 | H 3.970045 2.252534 0.049823 11 | H 6.536368 1.294026 0.061638 12 | H 6.235267 -1.426805 0.067083 -------------------------------------------------------------------------------- /qm7/6510.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.088922 -0.042985 -0.238721 4 | C 2.266259 0.079669 -0.069693 5 | O 3.027620 -1.072674 0.035908 6 | N 4.376139 -1.090408 0.228970 7 | C 4.975737 0.039590 0.318216 8 | C 4.322109 1.309936 0.228406 9 | C 2.995985 1.329568 0.038543 10 | H 6.046083 -0.039853 0.471267 11 | H 4.904290 2.220199 0.314510 12 | H 2.414056 2.238470 -0.042085 -------------------------------------------------------------------------------- /qm7/6654.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 2.249006 -1.321288 -0.183934 4 | C 2.132403 -0.127710 -0.068635 5 | C 2.829794 0.663597 0.936084 6 | C 2.764814 2.006755 1.145278 7 | O 3.544250 2.356406 2.153914 8 | N 4.168650 1.227222 2.660738 9 | C 3.743872 0.236857 1.940115 10 | H 1.466833 0.449378 -0.742708 11 | H 2.218461 2.802316 0.660670 12 | H 4.091016 -0.765812 2.141770 -------------------------------------------------------------------------------- /qm7/6873.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.909386 0.026153 0.101348 4 | N 2.268724 -0.028070 0.051330 5 | C 2.844196 1.029420 0.505535 6 | C 2.116879 2.223141 1.044601 7 | O 2.691697 3.191584 1.458525 8 | C 4.265095 1.055951 0.488358 9 | C 5.462958 1.129882 0.496659 10 | H 0.643961 -0.822300 -0.266972 11 | H 1.018120 2.152152 1.035498 12 | H 6.525975 1.188887 0.500528 -------------------------------------------------------------------------------- /qm7/6902.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.619390 -0.559901 0.597502 4 | O 2.144094 0.548946 -0.235027 5 | C 3.018725 0.823149 0.782767 6 | N 3.963016 1.659172 1.056444 7 | S 4.463590 1.199253 2.581567 8 | C 3.362468 -0.123756 2.794513 9 | C 2.621022 -0.182092 1.665614 10 | H 1.774331 -1.513909 0.093743 11 | H 0.567609 -0.391377 0.828303 12 | H 3.367746 -0.711375 3.701175 -------------------------------------------------------------------------------- /qm7/6974.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.982580 -0.014606 0.016642 4 | C 2.185237 -0.004564 0.019534 5 | C 3.592145 -0.017366 0.022870 6 | C 4.469354 1.043253 0.024145 7 | C 5.798331 0.579542 0.027639 8 | N 5.967584 -0.724416 0.029020 9 | S 4.514052 -1.461243 0.026120 10 | H -0.081950 -0.017950 0.014037 11 | H 4.165460 2.080142 0.022647 12 | H 6.675217 1.217409 0.029237 -------------------------------------------------------------------------------- /qm7/6980.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.911260 -0.044760 0.089364 4 | C 2.111300 0.007996 0.089750 5 | C 3.533494 0.029786 0.090192 6 | N 4.184153 1.182185 0.090809 7 | S 5.785638 0.894040 0.091193 8 | C 5.662443 -0.795451 0.090542 9 | C 4.343070 -1.138329 0.090015 10 | H -0.152700 -0.077878 0.089027 11 | H 6.524228 -1.446617 0.090569 12 | H 3.956214 -2.147081 0.089530 -------------------------------------------------------------------------------- /qm7/6983.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.860902 0.063002 0.088800 4 | C 2.062727 0.011014 0.091478 5 | C 3.467150 -0.053106 0.094675 6 | C 4.373617 0.977838 0.094134 7 | N 5.681507 0.622625 0.097825 8 | C 5.801968 -0.670115 0.101226 9 | S 4.330401 -1.543659 0.100172 10 | H -0.202243 0.113814 0.086452 11 | H 4.094597 2.022953 0.090990 12 | H 6.753074 -1.186567 0.104538 -------------------------------------------------------------------------------- /qm7/7001.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.973799 0.042391 0.034440 4 | C 2.175335 0.017429 0.031602 5 | C 3.586024 -0.055146 0.028443 6 | N 4.393640 0.971487 0.023578 7 | C 5.686272 0.562984 0.021653 8 | C 5.887959 -0.786012 0.025017 9 | S 4.388682 -1.588156 0.030830 10 | H -0.090088 0.079409 0.036944 11 | H 6.475556 1.303125 0.017663 12 | H 6.821319 -1.327291 0.024330 -------------------------------------------------------------------------------- /qm7/7107.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 0.866498 0.109127 0.074694 4 | C 2.018225 0.051998 0.079738 5 | C 3.426679 -0.021889 0.085014 6 | C 4.317200 1.023679 0.086945 7 | C 5.655863 0.586196 0.092489 8 | C 5.758781 -0.776532 0.094594 9 | S 4.239834 -1.535510 0.089855 10 | H 4.003967 2.058629 0.084470 11 | H 6.509751 1.249659 0.094832 12 | H 6.657891 -1.374366 0.098699 -------------------------------------------------------------------------------- /qm7/0010.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.967519 0.064216 0.069187 4 | C 2.481619 0.040246 0.081647 5 | N 2.973820 -1.242234 -0.402061 6 | H 0.586506 1.035157 0.393844 7 | H 0.558766 -0.693883 0.744381 8 | H 0.590102 -0.143009 -0.934275 9 | H 2.840246 0.296395 1.091282 10 | H 2.862404 0.816461 -0.589420 11 | H 2.666715 -1.987897 0.211818 12 | H 3.986104 -1.261851 -0.402293 -------------------------------------------------------------------------------- /qm7/0012.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.922280 0.028362 -0.041992 4 | N 2.365554 -0.025877 -0.072658 5 | C 2.887931 -1.307156 0.342511 6 | H 0.581074 1.030855 -0.308224 7 | H 0.482933 -0.239085 0.934750 8 | H 0.515517 -0.665817 -0.783435 9 | H 2.749039 0.706332 0.510129 10 | H 2.588057 -2.073952 -0.378029 11 | H 2.537350 -1.634922 1.336615 12 | H 3.979375 -1.278042 0.356533 -------------------------------------------------------------------------------- /qm7/0028.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.036853 0.102361 -0.014505 4 | C 2.562014 0.056537 -0.061360 5 | C 3.071711 -0.897707 -1.032648 6 | C 3.472042 -1.690551 -1.840661 7 | H 0.701455 0.830423 0.726849 8 | H 0.627381 -0.873526 0.251454 9 | H 0.627186 0.385815 -0.985372 10 | H 2.958160 -0.200238 0.926739 11 | H 2.957957 1.049167 -0.300415 12 | H 3.833541 -2.391591 -2.554782 -------------------------------------------------------------------------------- /qm7/0042.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.350812 1.058109 -0.089758 4 | C 0.980042 -0.314303 0.168750 5 | O -0.303343 -0.914509 0.390951 6 | C -0.973802 0.333578 0.168554 7 | H 0.480001 1.447404 -1.098673 8 | H 0.607755 1.833203 0.630894 9 | H 1.619823 -0.384697 1.054540 10 | H 1.498822 -0.768401 -0.681782 11 | H -1.529047 0.659446 1.054224 12 | H -1.660963 0.279361 -0.682099 -------------------------------------------------------------------------------- /qm7/0047.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.889529 0.017593 0.042091 4 | C 2.400381 0.010930 0.053769 5 | C 3.144152 0.667309 -1.085892 6 | O 3.003312 -0.510406 0.958625 7 | H 0.461451 0.517457 -0.825684 8 | H 0.535364 0.504893 0.953411 9 | H 0.535419 -1.015236 0.077740 10 | H 2.490904 1.102276 -1.841021 11 | H 3.794410 -0.076090 -1.552714 12 | H 3.794478 1.444085 -0.677123 -------------------------------------------------------------------------------- /qm7/0048.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.931933 -0.142155 -0.060562 4 | C 2.446979 -0.002848 0.030545 5 | C 2.958684 1.084512 -0.866059 6 | O 3.663032 1.992268 -0.520609 7 | H 0.584627 -0.989357 0.532543 8 | H 0.609399 -0.305060 -1.092324 9 | H 0.431204 0.755072 0.309394 10 | H 2.918919 -0.936746 -0.301795 11 | H 2.781376 0.197639 1.050089 12 | H 2.627846 1.002664 -1.927524 -------------------------------------------------------------------------------- /qm7/0050.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.053547 0.050033 0.127428 4 | O 2.419269 -0.125700 -0.173086 5 | C 2.930776 0.753603 -1.059814 6 | C 4.197383 0.726073 -1.450448 7 | H 0.785698 -0.721783 0.847373 8 | H 0.430626 -0.064547 -0.766697 9 | H 0.866669 1.033577 0.572779 10 | H 2.229263 1.495829 -1.438557 11 | H 4.891010 -0.013661 -1.071198 12 | H 4.550648 1.456685 -2.163691 -------------------------------------------------------------------------------- /qm7/0053.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.017489 0.141898 0.235109 4 | C 2.371570 -0.124171 -0.081685 5 | C 2.811057 -1.328210 0.675985 6 | C 3.409814 -2.376052 0.130923 7 | H 0.786790 1.003762 -0.118553 8 | H 3.005920 0.728402 0.205343 9 | H 2.508205 -0.292619 -1.158512 10 | H 2.621789 -1.298393 1.746416 11 | H 3.593846 -2.429982 -0.937791 12 | H 3.741218 -3.216255 0.729756 -------------------------------------------------------------------------------- /qm7/0103.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.956875 -0.021041 0.242349 4 | C 2.225866 0.183681 -0.069351 5 | C 2.942959 -0.553404 -1.164454 6 | C 3.546759 0.346822 -2.138978 7 | N 4.025263 1.065110 -2.897987 8 | H 0.483283 0.519786 1.052701 9 | H 0.344244 -0.734770 -0.299291 10 | H 2.816693 0.910503 0.480515 11 | H 2.258812 -1.227606 -1.686434 12 | H 3.746656 -1.169890 -0.744961 -------------------------------------------------------------------------------- /qm7/0106.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.865111 0.010921 0.068724 4 | C 2.357068 -0.028316 0.052250 5 | C 3.074202 -1.065453 -0.383172 6 | C 4.494869 -1.066593 -0.383651 7 | N 5.647257 -1.090375 -0.393636 8 | H 0.495160 0.955573 0.465308 9 | H 0.457090 -0.795070 0.684625 10 | H 0.457088 -0.113884 -0.937943 11 | H 2.892360 0.843093 0.418093 12 | H 2.597285 -1.965427 -0.761008 -------------------------------------------------------------------------------- /qm7/0108.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.047389 -0.004525 -0.088470 4 | C 2.543292 -0.065060 -0.052115 5 | C 3.249019 -1.033726 0.529806 6 | C 3.233107 1.011228 -0.698700 7 | N 3.755128 1.891514 -1.227536 8 | H 0.619284 -0.863648 0.427657 9 | H 0.685751 0.004720 -1.119693 10 | H 0.685763 0.910260 0.387642 11 | H 2.748255 -1.857547 1.024720 12 | H 4.331412 -1.027216 0.525888 -------------------------------------------------------------------------------- /qm7/0130.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 0.988995 0.041176 0.015648 4 | C 2.140113 0.041495 0.027691 5 | C 3.571307 0.041910 0.035361 6 | C 4.312086 -0.698117 -1.051018 7 | C 4.311836 0.789098 -1.046290 8 | H 4.007981 0.038676 1.026772 9 | H 3.712490 -1.206184 -1.794384 10 | H 5.211631 -1.219598 -0.751339 11 | H 3.712383 1.301799 -1.786607 12 | H 5.211378 1.308834 -0.743534 -------------------------------------------------------------------------------- /qm7/0205.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 1.035337 -0.100596 -0.358947 4 | C 2.254999 0.029513 0.224231 5 | O 2.760331 1.111795 0.439727 6 | C 2.911419 -1.261905 0.571908 7 | C 4.105177 -1.277408 1.146193 8 | H 0.538670 0.733590 -0.618608 9 | H 0.618870 -0.995202 -0.536610 10 | H 2.388314 -2.186502 0.343433 11 | H 4.606422 -0.340317 1.363822 12 | H 4.601452 -2.203967 1.407861 -------------------------------------------------------------------------------- /qm7/0207.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.135018 -0.055438 0.463310 4 | C 2.273214 0.029873 0.100176 5 | C 3.279564 1.168295 -0.133486 6 | C 4.267535 0.056702 -0.546676 7 | N 3.200456 -0.898284 -0.277961 8 | H 3.539855 1.720744 0.768697 9 | H 2.989312 1.860606 -0.922999 10 | H 5.138873 -0.053302 0.103105 11 | H 4.587233 0.086310 -1.590934 12 | H 3.150339 -1.902597 -0.344532 -------------------------------------------------------------------------------- /qm7/0213.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.972023 -0.047045 0.143870 4 | N 2.337843 0.113491 0.195436 5 | C 2.941238 -1.006683 0.246380 6 | C 4.384574 -1.036566 0.305568 7 | C 5.086810 -2.166760 0.360750 8 | H 0.644942 0.856414 0.109247 9 | H 2.379100 -1.942619 0.245725 10 | H 4.880151 -0.070522 0.302806 11 | H 4.599097 -3.136148 0.363911 12 | H 6.168620 -2.159053 0.404406 -------------------------------------------------------------------------------- /qm7/0263.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.858436 0.038103 0.071952 4 | C 2.199600 0.038141 0.071929 5 | C 2.949283 -0.398807 -1.062635 6 | C 3.592195 -0.763544 -2.009691 7 | C 2.949309 0.475078 1.206463 8 | C 3.592230 0.839781 2.153528 9 | H 0.307387 -0.296581 -0.797025 10 | H 0.307483 0.372768 0.941007 11 | H 4.159502 -1.087239 -2.850103 12 | H 4.159287 1.163301 2.994176 -------------------------------------------------------------------------------- /qm7/0338.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C -0.745617 1.089032 0.030713 4 | C 0.641062 1.158968 0.033807 5 | N 1.399233 0.070085 0.036504 6 | C 0.754457 -1.089552 0.036061 7 | C -0.632222 -1.159488 0.032945 8 | N -1.390393 -0.070605 0.030259 9 | H -1.348968 1.992311 0.028539 10 | H 1.150475 2.118366 0.034118 11 | H 1.357807 -1.992831 0.038239 12 | H -1.141635 -2.118886 0.032626 -------------------------------------------------------------------------------- /qm7/0340.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C -0.744265 1.149696 0.008926 4 | C 0.639850 1.180342 0.026149 5 | N 1.373511 0.073368 0.054110 6 | C 0.698970 -1.069726 0.064627 7 | N -0.619429 -1.222688 0.050288 8 | C -1.333661 -0.103078 0.022363 9 | H -1.334338 2.057116 -0.013838 10 | H 1.181309 2.122832 0.017295 11 | H 1.291360 -1.980709 0.087493 12 | H -2.414727 -0.215754 0.010398 -------------------------------------------------------------------------------- /qm7/0735.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.931490 -0.215706 -0.089350 4 | C 2.240634 0.008217 0.034081 5 | C 2.960079 0.900126 -0.793428 6 | C 3.620706 1.650659 -1.473762 7 | C 4.344792 2.558578 -2.318227 8 | O 5.526876 2.776392 -2.225132 9 | H 0.423235 -0.909199 0.569167 10 | H 0.341570 0.286146 -0.846880 11 | H 2.812762 -0.506403 0.801333 12 | H 3.725655 3.061790 -3.085393 -------------------------------------------------------------------------------- /qm7/0778.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.973373 -0.042222 0.083831 4 | C 2.418894 -0.043644 0.099225 5 | C 3.621170 -0.046490 0.111706 6 | C 5.058412 -0.043598 0.058174 7 | O 5.606880 -0.145503 1.279429 8 | O 5.704437 0.039442 -0.951907 9 | H 0.592256 0.304253 -0.879241 10 | H 0.579137 0.607886 0.868376 11 | H 0.591591 -1.051089 0.259684 12 | H 6.565750 -0.135254 1.146122 -------------------------------------------------------------------------------- /qm7/0781.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.907823 0.026348 -0.027407 4 | C 2.244549 0.048963 -0.094131 5 | C 2.995895 0.220553 1.179149 6 | O 4.189321 0.259829 1.277221 7 | C 2.975834 -0.080948 -1.304254 8 | C 3.620285 -0.188164 -2.312149 9 | H 0.412479 0.131255 0.932052 10 | H 0.289081 -0.094493 -0.907109 11 | H 2.333648 0.312867 2.066451 12 | H 4.192373 -0.281809 -3.205023 -------------------------------------------------------------------------------- /qm7/0800.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.874529 0.024241 -0.035596 4 | C 2.205695 0.097003 0.005284 5 | C 2.863172 1.181103 0.759419 6 | O 4.055543 1.318983 0.846906 7 | C 3.051114 -0.906126 -0.703501 8 | O 2.593720 -1.818993 -1.339709 9 | H 0.256154 0.752718 0.479181 10 | H 0.384848 -0.770116 -0.588111 11 | H 2.164833 1.886612 1.258670 12 | H 4.139810 -0.753106 -0.604943 -------------------------------------------------------------------------------- /qm7/0801.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.251546 -0.028886 -0.130305 4 | C 1.689849 1.014518 0.572175 5 | C 3.094676 1.335295 0.842665 6 | O 3.415598 2.306913 1.492293 7 | C 4.263851 0.482774 0.333144 8 | O 4.189462 -0.514464 -0.324567 9 | H 1.930183 -0.746418 -0.571402 10 | H 0.187816 -0.181186 -0.275614 11 | H 0.996980 1.727520 1.009715 12 | H 5.230451 0.918334 0.659196 -------------------------------------------------------------------------------- /qm7/0883.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.457858 0.796896 0.420906 4 | O 2.816189 0.418040 0.207648 5 | C 3.215718 0.454957 -1.063943 6 | O 2.525261 0.775187 -1.992972 7 | C 4.600435 0.056586 -1.186886 8 | C 5.744379 -0.265300 -1.346678 9 | H 1.293632 0.708948 1.492051 10 | H 0.785949 0.134596 -0.126480 11 | H 1.290950 1.822751 0.089857 12 | H 6.760708 -0.551462 -1.487514 -------------------------------------------------------------------------------- /qm7/0901.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.134611 0.144667 0.407616 4 | C 2.271095 0.018488 0.085504 5 | C 3.124913 -1.231186 -0.010545 6 | C 4.436702 -0.692095 -0.468927 7 | C 4.304645 0.620173 -0.595509 8 | O 3.049534 1.091426 -0.281691 9 | H 2.657253 -1.934824 -0.705699 10 | H 3.154597 -1.723494 0.966085 11 | H 5.332356 -1.260351 -0.663554 12 | H 5.006313 1.381496 -0.900480 -------------------------------------------------------------------------------- /qm7/0908.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.093647 -0.061000 -0.211523 4 | C 2.249095 0.056395 0.063698 5 | O 3.040503 -1.009636 0.387540 6 | C 4.355559 -0.568373 0.662501 7 | C 4.320017 0.908193 0.477566 8 | C 3.091510 1.267608 0.127854 9 | H 5.053274 -1.059847 -0.024798 10 | H 4.627445 -0.856005 1.684294 11 | H 5.183973 1.544475 0.616733 12 | H 2.705077 2.252080 -0.086783 -------------------------------------------------------------------------------- /qm7/0922.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.075855 -0.260105 -0.031775 4 | C 2.269498 -0.097861 -0.055685 5 | C 2.941015 0.969043 -0.796382 6 | C 4.277520 1.068508 -0.762000 7 | C 5.032566 2.052041 -1.433711 8 | C 5.703938 2.878045 -1.994904 9 | H 2.952386 -0.774305 0.503842 10 | H 2.324086 1.659328 -1.360968 11 | H 4.840278 0.343055 -0.175579 12 | H 6.289057 3.613052 -2.496127 -------------------------------------------------------------------------------- /qm7/0946.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.999228 0.006574 -0.364845 4 | C 2.349939 0.113808 0.022235 5 | C 2.840703 -1.168759 0.484542 6 | C 3.295676 -2.213450 0.877096 7 | C 3.772647 -3.490204 1.334060 8 | O 4.892654 -3.695287 1.726990 9 | H 0.706693 0.871493 -0.663901 10 | H 2.484791 0.840811 0.836336 11 | H 2.988933 0.439458 -0.811537 12 | H 3.014726 -4.295953 1.298304 -------------------------------------------------------------------------------- /qm7/0951.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.648349 -0.965527 -0.516002 4 | C 2.402890 0.135718 -0.142645 5 | C 2.083433 0.565238 1.266202 6 | O 1.257821 -0.031166 1.918926 7 | C 2.807314 1.705861 1.774910 8 | C 3.429405 2.657616 2.162225 9 | H 1.092175 -1.179709 0.248878 10 | H 2.223256 0.994944 -0.806024 11 | H 3.481394 -0.076187 -0.193913 12 | H 3.972272 3.500723 2.523153 -------------------------------------------------------------------------------- /qm7/1162.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.999038 -0.025575 0.050224 4 | S 2.755796 -0.143661 -0.041955 5 | O 3.169537 -1.363095 0.579711 6 | O 3.170548 0.176842 -1.372329 7 | C 3.247151 1.152165 0.980623 8 | C 3.614530 2.049142 1.688558 9 | H 0.618987 -0.827948 -0.584686 10 | H 0.685291 0.944322 -0.332336 11 | H 0.684462 -0.174242 1.081920 12 | H 3.948770 2.843860 2.315670 -------------------------------------------------------------------------------- /qm7/2089.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.027342 -0.045195 0.121037 4 | C 2.223224 -0.028037 0.087333 5 | C 3.687030 -0.025748 0.043769 6 | C 4.211961 0.625266 -1.158432 7 | C 4.647061 1.143516 -2.145178 8 | C 4.249409 0.582400 1.260477 9 | N 4.698713 1.035064 2.214734 10 | H -0.037080 -0.055192 0.151744 11 | H 4.027639 -1.071482 0.039126 12 | H 5.031900 1.610209 -3.021610 -------------------------------------------------------------------------------- /qm7/2092.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.945693 -0.102851 -0.099318 4 | C 2.141561 -0.088804 -0.035634 5 | C 3.597497 -0.074240 0.030669 6 | C 4.105710 0.219154 1.360769 7 | C 4.536620 0.461209 2.458130 8 | C 5.025621 0.736263 3.705130 9 | N 5.440512 0.968427 4.757685 10 | H -0.117627 -0.114761 -0.152940 11 | H 3.992948 0.669202 -0.671900 12 | H 3.992874 -1.044300 -0.293903 -------------------------------------------------------------------------------- /qm7/2924.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 0.908480 0.013251 -0.161923 4 | C 2.054591 0.026763 -0.067010 5 | C 3.488202 0.014175 0.034242 6 | N 4.278930 -0.701719 -0.953926 7 | C 4.263984 0.750593 -1.010657 8 | C 5.479456 1.432494 -0.650407 9 | N 6.434052 2.002495 -0.360096 10 | H 3.879619 -0.022338 1.045011 11 | H 3.691087 -1.089554 -1.685386 12 | H 3.686390 1.243131 -1.786536 -------------------------------------------------------------------------------- /qm7/2998.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 1.064407 0.135025 -0.102330 4 | C 2.392524 0.082870 -0.037563 5 | C 3.106540 -0.647904 0.870621 6 | C 2.404772 -1.420001 1.830264 7 | N 1.739750 -2.011341 2.564862 8 | C 4.523254 -0.633723 0.852912 9 | N 5.675734 -0.613780 0.828079 10 | H 0.603276 0.692962 -0.795699 11 | H 0.496396 -0.387066 0.546540 12 | H 2.933538 0.671847 -0.769566 -------------------------------------------------------------------------------- /qm7/2999.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 1.504915 -0.175702 -0.494232 4 | C 2.671320 0.379341 -0.090857 5 | C 2.860921 1.687398 0.214819 6 | C 1.775110 2.582939 0.167431 7 | N 0.847795 3.269646 0.114594 8 | C 3.790515 -0.513101 -0.018652 9 | N 4.674296 -1.247001 0.041115 10 | H 0.666730 0.381379 -0.467323 11 | H 1.408832 -1.173634 -0.526261 12 | H 3.840366 2.048476 0.490396 -------------------------------------------------------------------------------- /qm7/3036.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 1.106014 0.007459 -0.038999 4 | C 2.463823 0.111697 -0.115769 5 | N 3.168371 0.966318 -0.744755 6 | C 3.165072 -0.904528 0.632113 7 | C 3.740172 -1.757180 1.259610 8 | C 4.397799 -2.722020 1.969668 9 | N 4.945252 -3.541132 2.572479 10 | H 0.520249 0.663708 -0.522030 11 | H 0.672650 -0.720963 0.497000 12 | H 2.586989 1.640631 -1.241008 -------------------------------------------------------------------------------- /qm7/4600.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.448305 -0.146278 -0.579501 4 | O 1.799778 0.699545 0.588365 5 | C 2.577599 1.461507 -0.260914 6 | C 3.410490 2.457274 -0.613880 7 | O 3.623366 2.306568 -1.957758 8 | N 2.928289 1.214692 -2.470330 9 | C 2.326921 0.752082 -1.422326 10 | H 0.377115 -0.103856 -0.773902 11 | H 1.795321 -1.168158 -0.429899 12 | H 3.919526 3.285114 -0.151236 -------------------------------------------------------------------------------- /qm7/4602.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.536028 -0.201143 -0.679917 4 | O 2.197494 0.836934 0.156362 5 | C 3.112916 0.957662 -0.845872 6 | N 4.179600 1.592527 -1.202674 7 | O 4.410341 1.008850 -2.463134 8 | C 3.467596 0.077909 -2.754772 9 | C 2.602267 0.011079 -1.729765 10 | H 0.525624 0.114574 -0.936951 11 | H 1.543134 -1.158910 -0.160982 12 | H 3.592712 -0.404961 -3.711295 -------------------------------------------------------------------------------- /qm7/4749.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.915463 -0.010304 -0.084948 4 | C 2.239328 -0.067453 0.029208 5 | C 3.151628 -1.174614 0.171289 6 | N 4.369728 -0.791133 0.249585 7 | O 4.410612 0.605347 0.169947 8 | C 3.143746 1.110063 0.035316 9 | O 2.915352 2.275734 -0.053791 10 | H 0.299796 -0.901998 -0.083522 11 | H 0.426293 0.952651 -0.182895 12 | H 2.926453 -2.232015 0.215211 -------------------------------------------------------------------------------- /qm7/4906.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.190362 -0.049890 0.083234 4 | C 2.497254 0.006105 -0.101397 5 | O 3.285585 -1.085249 -0.395197 6 | C 4.534073 -0.577331 -0.497892 7 | N 4.711190 0.670234 -0.321847 8 | C 3.419131 1.182496 -0.047319 9 | O 3.132518 2.322100 0.179982 10 | H 0.636647 -0.976946 0.014995 11 | H 0.669768 0.871359 0.309764 12 | H 5.299272 -1.308368 -0.729823 -------------------------------------------------------------------------------- /qm7/4950.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.007066 -0.036462 0.013983 4 | C 2.208561 -0.019132 0.015332 5 | C 3.618852 -0.020650 0.016907 6 | C 4.477096 1.035661 0.018049 7 | O 5.734542 0.609862 0.019379 8 | N 5.751980 -0.764973 0.019160 9 | C 4.507697 -1.135166 0.017706 10 | H -0.057301 -0.048094 0.012785 11 | H 4.324006 2.103204 0.018063 12 | H 4.259112 -2.186160 0.017246 -------------------------------------------------------------------------------- /qm7/4989.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.179197 0.062017 0.145416 4 | C 2.374665 0.017492 0.059478 5 | C 3.781806 -0.011421 -0.044714 6 | N 4.500388 -1.060457 0.035747 7 | O 5.813633 -0.641876 -0.119032 8 | C 5.811276 0.769774 -0.301425 9 | O 4.448968 1.150883 -0.246067 10 | H 0.117482 0.092345 0.222931 11 | H 6.230613 1.024837 -1.280992 12 | H 6.367981 1.256106 0.507279 -------------------------------------------------------------------------------- /qm7/4993.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.939801 0.001530 0.023084 4 | C 2.138300 0.039068 0.041327 5 | C 3.570418 0.086345 0.100021 6 | O 4.300804 -0.591576 -0.912035 7 | C 4.341470 0.817578 -0.925737 8 | C 5.594705 1.441801 -0.576173 9 | N 6.582577 1.962250 -0.303441 10 | H -0.124372 -0.035730 0.000576 11 | H 4.009066 0.012218 1.092245 12 | H 3.800322 1.297517 -1.736566 -------------------------------------------------------------------------------- /qm7/5095.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.016974 -0.060916 -0.077360 4 | C 2.459140 -0.028114 -0.107863 5 | C 3.663543 0.007384 -0.137885 6 | C 5.093161 0.025881 -0.152494 7 | O 5.776234 0.748047 -0.832211 8 | C 5.715679 -0.944430 0.763834 9 | N 6.208345 -1.700056 1.477441 10 | H 0.594418 0.510007 -0.906700 11 | H 0.652092 0.368148 0.859634 12 | H 0.656514 -1.090642 -0.138307 -------------------------------------------------------------------------------- /qm7/6394.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 1.007819 0.085798 -0.057283 4 | C 2.359118 0.028487 -0.002788 5 | O 2.979641 -0.723028 0.716067 6 | C 3.028622 0.962058 -0.895357 7 | C 3.645029 1.713404 -1.613719 8 | C 4.336252 2.561125 -2.423789 9 | C 4.946372 3.312489 -3.141783 10 | H 0.478931 -0.532167 0.533829 11 | H 0.533305 0.724888 -0.668334 12 | H 5.489211 3.974655 -3.774544 -------------------------------------------------------------------------------- /qm7/6531.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.928563 0.168028 0.199485 4 | C 2.105195 0.014246 0.087634 5 | O 2.914768 1.166727 0.030599 6 | C 4.234624 1.070868 -0.093470 7 | N 4.921164 -0.001128 -0.174058 8 | C 4.198858 -1.169051 -0.125287 9 | C 2.857502 -1.210576 -0.001342 10 | H 4.708625 2.047435 -0.122144 11 | H 4.783299 -2.080551 -0.193833 12 | H 2.302803 -2.137897 0.035706 -------------------------------------------------------------------------------- /qm7/6538.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.030810 -0.154655 0.201299 4 | C 2.229292 -0.095270 0.091235 5 | C 2.976538 1.157850 0.003347 6 | C 4.303797 1.130033 -0.117132 7 | O 4.998839 -0.029494 -0.162126 8 | C 4.271654 -1.163514 -0.077934 9 | N 3.018094 -1.267398 0.037905 10 | H 2.441651 2.097038 0.037222 11 | H 4.953883 1.991904 -0.189987 12 | H 4.921842 -2.032697 -0.123438 -------------------------------------------------------------------------------- /qm7/6539.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.002031 -0.070475 0.164087 4 | C 2.214015 0.002310 0.106364 5 | C 2.998945 1.208788 0.023002 6 | C 4.334957 1.096171 -0.032992 7 | O 5.009904 -0.054864 -0.017893 8 | N 4.340645 -1.250416 0.059804 9 | C 3.063848 -1.203938 0.115739 10 | H 2.523482 2.180118 0.006000 11 | H 5.020953 1.933015 -0.097219 12 | H 2.580808 -2.174908 0.176097 -------------------------------------------------------------------------------- /qm7/6566.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.088909 0.151225 0.250063 4 | C 2.274074 0.064216 0.130439 5 | O 3.033145 1.215158 0.048794 6 | C 4.364455 1.141569 -0.085699 7 | C 5.009560 -0.032354 -0.146118 8 | N 4.329785 -1.222924 -0.072307 9 | C 3.054005 -1.173326 0.056664 10 | H 4.834020 2.115498 -0.137310 11 | H 6.084585 -0.073923 -0.254800 12 | H 2.483553 -2.095938 0.118294 -------------------------------------------------------------------------------- /qm7/6599.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.063928 -0.014360 -0.195986 4 | C 2.229363 -0.145380 -0.006852 5 | O 2.994107 1.052438 0.044441 6 | C 4.298600 1.021673 0.249766 7 | C 4.969439 -0.132291 0.420038 8 | C 4.179629 -1.311523 0.363791 9 | N 2.901713 -1.330069 0.165442 10 | H 4.743865 2.010738 0.263049 11 | H 6.035596 -0.152582 0.587579 12 | H 4.659061 -2.281224 0.493732 -------------------------------------------------------------------------------- /qm7/6603.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.170733 -0.025046 -0.465036 4 | C 2.328882 0.051786 -0.157381 5 | N 3.183135 -1.008141 0.098752 6 | C 4.456382 -0.572966 0.427783 7 | O 5.398627 -1.266590 0.697828 8 | C 4.390629 0.920432 0.371004 9 | C 3.158077 1.282377 0.031999 10 | H 2.911903 -1.975960 0.051584 11 | H 5.251719 1.536667 0.585028 12 | H 2.747102 2.272161 -0.103850 -------------------------------------------------------------------------------- /qm7/6627.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 2.424286 -1.065833 0.442541 4 | C 2.244687 0.019460 -0.038275 5 | C 2.969732 0.548578 -1.197091 6 | C 2.865662 1.746447 -1.833636 7 | C 3.825146 1.646469 -2.862871 8 | N 4.438132 0.493800 -2.834136 9 | O 3.905786 -0.199681 -1.791011 10 | H 1.495807 0.727651 0.369070 11 | H 2.206575 2.566129 -1.600011 12 | H 4.092288 2.367380 -3.621380 -------------------------------------------------------------------------------- /qm7/6631.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 2.425166 -1.144072 0.403971 4 | C 2.182609 -0.009154 0.091108 5 | C 2.889423 0.692698 -0.993780 6 | N 2.560740 1.930805 -1.267400 7 | O 3.362921 2.312662 -2.292480 8 | C 4.170265 1.294749 -2.626688 9 | C 3.925760 0.226113 -1.840606 10 | H 1.407256 0.593663 0.599366 11 | H 4.856781 1.485421 -3.436252 12 | H 4.391278 -0.744195 -1.842639 -------------------------------------------------------------------------------- /qm7/6646.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.245356 -0.423503 -0.715652 4 | C 2.172488 -0.048886 -0.044970 5 | C 2.912274 -0.873793 0.892119 6 | C 3.966216 -0.604720 1.710105 7 | N 4.302531 -1.735676 2.406783 8 | C 3.455684 -2.618442 1.988142 9 | O 2.584655 -2.182451 1.076400 10 | H 2.548259 0.993188 -0.092534 11 | H 4.496358 0.326797 1.836532 12 | H 3.375369 -3.652225 2.288573 -------------------------------------------------------------------------------- /qm7/6656.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.417203 -0.671238 -0.626676 4 | C 2.108095 0.089139 -0.004543 5 | C 2.854807 -0.249828 1.207475 6 | C 3.641580 0.591338 1.927344 7 | O 4.151197 -0.095915 2.966534 8 | C 3.639536 -1.343414 2.824074 9 | N 2.872345 -1.495874 1.811570 10 | H 2.232252 1.146963 -0.321147 11 | H 3.918903 1.628460 1.836722 12 | H 3.926881 -2.070423 3.567867 -------------------------------------------------------------------------------- /qm7/6678.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 2.541412 -1.216131 0.217743 4 | C 2.199836 -0.085716 -0.003496 5 | C 2.848452 0.799217 -0.975378 6 | N 2.503931 2.022123 -1.236409 7 | C 3.388999 2.432547 -2.196632 8 | C 4.238585 1.410883 -2.468418 9 | O 3.901160 0.363460 -1.693301 10 | H 1.352007 0.402427 0.511812 11 | H 3.360050 3.421350 -2.625362 12 | H 5.073586 1.278040 -3.135559 -------------------------------------------------------------------------------- /qm7/6700.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 2.626817 1.186989 -0.437459 4 | C 2.459055 0.048368 -0.110609 5 | C 3.090870 -0.584616 1.112991 6 | C 2.133241 -1.311253 1.924079 7 | C 1.317850 -1.897448 2.578244 8 | C 1.624924 -0.844815 -0.932867 9 | N 1.002331 -1.541204 -1.603279 10 | H 3.576491 0.215842 1.675453 11 | H 3.873749 -1.267720 0.757224 12 | H 0.596972 -2.422752 3.159903 -------------------------------------------------------------------------------- /qm7/6703.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.981266 -0.234025 -0.007716 4 | C 2.177383 -0.116318 -0.019003 5 | C 2.872323 0.983842 -0.644010 6 | C 3.495078 1.879528 -1.150854 7 | C 4.248815 2.960638 -1.762369 8 | C 3.409974 3.966908 -2.407451 9 | N 2.772979 4.771567 -2.921647 10 | H 2.840295 -0.861204 0.460250 11 | H 4.940529 2.553138 -2.508232 12 | H 4.866459 3.455426 -1.004389 -------------------------------------------------------------------------------- /qm7/6705.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.232381 -0.288891 -0.501016 4 | C 2.270032 0.013997 0.004757 5 | C 3.088371 -0.961918 0.844665 6 | C 4.511703 -0.772770 0.699133 7 | C 5.691774 -0.584752 0.544090 8 | C 7.033814 -0.382115 0.379284 9 | N 8.167268 -0.209084 0.240105 10 | H 2.694877 1.033587 -0.085160 11 | H 2.788883 -1.981176 0.587416 12 | H 2.802396 -0.793077 1.892126 -------------------------------------------------------------------------------- /qm7/6727.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.068937 0.416588 -0.828958 4 | C 2.127524 0.217546 -0.295733 5 | C 2.791091 1.306598 0.547976 6 | C 3.460567 0.823564 1.740902 7 | N 3.981444 0.441253 2.690833 8 | C 2.863938 -1.013597 -0.448847 9 | C 3.498200 -2.027102 -0.560448 10 | H 2.023919 2.037795 0.808934 11 | H 3.528115 1.807428 -0.090943 12 | H 4.052063 -2.932262 -0.661417 -------------------------------------------------------------------------------- /qm7/6797.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.950287 -0.096289 0.310798 4 | C 2.137834 -0.042177 0.146324 5 | N 3.037117 -0.364147 1.146631 6 | C 4.410741 -0.314956 0.996636 7 | O 4.961863 0.013844 -0.023071 8 | C 5.129054 -0.701928 2.195924 9 | C 5.741617 -1.018678 3.177777 10 | H 2.631047 0.259202 -0.787843 11 | H 2.647927 -0.650592 2.033786 12 | H 6.297713 -1.297379 4.043240 -------------------------------------------------------------------------------- /qm7/6810.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 2.221533 0.246764 -0.432117 4 | C 2.013321 -0.583537 0.385548 5 | O 2.930559 -1.268816 1.119553 6 | N 4.245181 -0.915955 0.837111 7 | C 5.024694 -1.605787 1.572052 8 | C 6.425730 -1.430501 1.472193 9 | C 7.622359 -1.332721 1.439335 10 | H 1.027009 -0.954679 0.702082 11 | H 4.638974 -2.336184 2.284437 12 | H 8.681530 -1.231285 1.393925 -------------------------------------------------------------------------------- /qm7/6854.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.022226 -0.104987 0.114282 4 | N 2.368952 0.063624 -0.051525 5 | C 3.027572 -0.717031 0.716092 6 | C 4.436411 -0.702379 0.701679 7 | C 5.645569 -0.745456 0.744042 8 | C 7.003730 -0.781872 0.779856 9 | C 8.208854 -0.815695 0.813113 10 | H 0.640402 0.524811 -0.504994 11 | H 2.513111 -1.403223 1.390832 12 | H 9.272472 -0.844792 0.841724 -------------------------------------------------------------------------------- /qm7/6868.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.872272 -0.052080 -0.010582 4 | N 2.218235 0.086876 -0.147040 5 | C 2.844637 -0.873056 0.418889 6 | C 4.254526 -0.895960 0.379527 7 | C 5.459030 -0.988967 0.392948 8 | C 6.895419 -1.030611 0.365357 9 | O 7.555470 -1.899736 0.875950 10 | H 0.516125 0.716110 -0.469012 11 | H 2.309285 -1.672938 0.930854 12 | H 7.365091 -0.185358 -0.172081 -------------------------------------------------------------------------------- /qm7/6995.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.954412 -0.123096 0.004618 4 | C 2.155556 -0.098016 0.007028 5 | C 3.574107 -0.045204 0.009790 6 | C 4.303016 1.115462 0.006977 7 | S 5.962508 0.754990 0.011785 8 | C 5.580319 -0.919825 0.017241 9 | N 4.318462 -1.198072 0.015647 10 | H -0.109398 -0.155633 0.002524 11 | H 3.933259 2.128325 0.002424 12 | H 6.361450 -1.668542 0.021666 -------------------------------------------------------------------------------- /qm7/7042.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.094717 0.190208 0.222806 4 | C 2.260430 -0.187077 -0.274909 5 | S 2.999078 0.746131 -1.553555 6 | O 2.178964 1.861877 -1.890291 7 | O 4.393531 0.876148 -1.292929 8 | C 2.860932 -0.385829 -2.891732 9 | N 2.774345 -1.132867 -3.762886 10 | H 0.646780 -0.344613 1.052309 11 | H 0.568605 1.047152 -0.182364 12 | H 2.857026 -1.021829 0.074460 -------------------------------------------------------------------------------- /qm7/7138.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 2.451127 -1.178441 0.318834 4 | C 2.226736 -0.018416 0.092114 5 | C 2.889282 0.743366 -0.985024 6 | N 2.564635 2.014360 -1.142670 7 | S 3.418066 2.632945 -2.378999 8 | C 4.256528 1.201919 -2.743709 9 | C 3.857305 0.226297 -1.879295 10 | H 1.498647 0.571282 0.681423 11 | H 4.978310 1.139250 -3.545098 12 | H 4.213463 -0.793562 -1.862476 -------------------------------------------------------------------------------- /qm7/7144.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.045698 -0.007196 -0.558030 4 | C 2.086194 0.073421 0.035190 5 | C 2.818750 -1.060708 0.622108 6 | C 4.005575 -0.902760 1.287823 7 | S 4.570395 -2.406225 1.830406 8 | C 3.178206 -3.152506 1.129633 9 | N 2.362258 -2.346693 0.541197 10 | H 2.590325 1.052000 0.186285 11 | H 4.547429 0.012987 1.471164 12 | H 3.033070 -4.223031 1.198524 -------------------------------------------------------------------------------- /qm7/7146.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 2.298621 -1.165224 0.458683 4 | C 2.040946 -0.033178 0.140860 5 | C 2.764589 0.710662 -0.895618 6 | N 2.471926 1.938279 -1.228895 7 | C 3.296667 2.374976 -2.207736 8 | C 4.233105 1.470579 -2.629886 9 | S 4.076535 0.017115 -1.769370 10 | H 1.225248 0.549952 0.608526 11 | H 3.184632 3.377952 -2.597697 12 | H 4.987321 1.598588 -3.391467 -------------------------------------------------------------------------------- /qm7/7155.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.896306 -0.006496 0.105093 4 | S 2.316182 0.031759 0.237991 5 | O 2.928588 -0.009265 1.525800 6 | C 2.984858 1.371795 -0.715919 7 | C 3.682528 0.851829 -1.714932 8 | C 3.643154 -0.629470 -1.661495 9 | N 2.986175 -1.182992 -0.722781 10 | H 2.801879 2.402671 -0.452163 11 | H 4.217158 1.400313 -2.478639 12 | H 4.155473 -1.246734 -2.395556 -------------------------------------------------------------------------------- /qm7/7160.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.949343 -0.011953 0.264640 4 | S 2.377282 0.022358 0.390659 5 | O 2.984386 -0.010733 1.689273 6 | C 3.078316 1.290239 -0.611832 7 | C 3.764554 0.719327 -1.591613 8 | N 3.796048 -0.713664 -1.635375 9 | C 3.132506 -1.212985 -0.687097 10 | H 2.927087 2.336284 -0.396702 11 | H 4.309215 1.235943 -2.370088 12 | H 3.007252 -2.275827 -0.507265 -------------------------------------------------------------------------------- /qm7/0043.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.879500 -0.006848 -0.019329 4 | C 2.372296 -0.097968 -0.020311 5 | C 3.105352 -0.872775 -1.015813 6 | O 3.051012 0.542368 -1.091058 7 | H 0.450300 -0.749970 0.657973 8 | H 0.484015 -0.178259 -1.022137 9 | H 0.553658 0.981453 0.314161 10 | H 2.854750 0.049697 0.945850 11 | H 2.550355 -1.399581 -1.789260 12 | H 4.079862 -1.289517 -0.772567 -------------------------------------------------------------------------------- /qm7/0051.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.999860 0.055269 -0.028852 4 | C 2.389303 -0.040475 -0.047820 5 | C 3.055658 -0.845829 -1.118239 6 | C 3.077001 0.659775 -1.160720 7 | H 0.646439 -0.777472 0.295395 8 | H 2.863030 -0.014698 0.931455 9 | H 2.406197 -1.344648 -1.827100 10 | H 3.969536 -1.375524 -0.878580 11 | H 2.434047 1.137950 -1.888634 12 | H 4.005420 1.176752 -0.954506 -------------------------------------------------------------------------------- /qm7/0090.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N -1.123611 0.000000 0.000533 4 | C -0.341196 1.116571 0.000397 5 | C 0.967883 0.708320 -0.000002 6 | C 0.967883 -0.708320 -0.000113 7 | C -0.341196 -1.116571 0.000226 8 | H -2.126696 0.000000 0.000814 9 | H -0.773843 2.104004 0.000595 10 | H 1.829609 1.357186 -0.000195 11 | H 1.829609 -1.357186 -0.000407 12 | H -0.773843 -2.104004 0.000273 -------------------------------------------------------------------------------- /qm7/0101.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.008721 0.106446 -0.004549 4 | C 2.208353 0.041144 0.017793 5 | C 3.640728 -0.009304 0.047633 6 | C 4.370922 -0.705821 -1.041240 7 | N 4.416812 0.742963 -0.946224 8 | H -0.054072 0.159759 -0.023570 9 | H 4.080301 -0.002334 1.040132 10 | H 3.772442 -1.165059 -1.820232 11 | H 5.300265 -1.212386 -0.805014 12 | H 3.779838 1.157891 -1.618639 -------------------------------------------------------------------------------- /qm7/0189.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.896790 -0.037900 0.189158 4 | C 2.207481 -0.106073 -0.014364 5 | N 2.820212 -0.241476 -1.246809 6 | C 4.166729 -0.309927 -1.438385 7 | O 4.694645 -0.428197 -2.514639 8 | H 0.510260 0.068082 1.192357 9 | H 0.182411 -0.084947 -0.624792 10 | H 2.908013 -0.057253 0.813274 11 | H 2.251159 -0.295764 -2.079790 12 | H 4.730509 -0.245125 -0.489120 -------------------------------------------------------------------------------- /qm7/0209.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.177657 -0.070652 0.352222 4 | C 2.343058 -0.070204 0.114655 5 | C 3.403293 1.002170 -0.111920 6 | N 4.330091 -0.069209 -0.530618 7 | C 3.403694 -1.141742 -0.113991 8 | H 3.660004 1.521099 0.820336 9 | H 3.179966 1.746014 -0.881769 10 | H 5.211202 -0.069521 -0.036990 11 | H 3.660599 -1.662373 0.817261 12 | H 3.180646 -1.884182 -0.885276 -------------------------------------------------------------------------------- /qm7/0211.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 2.111202 -0.074347 -1.193786 4 | C 2.259144 -0.063596 0.002123 5 | C 3.130302 -1.021198 0.717549 6 | C 2.878468 -2.466107 0.432450 7 | N 4.058035 -1.812868 -0.074676 8 | H 1.734432 0.680246 0.634562 9 | H 3.466359 -0.729108 1.706992 10 | H 2.069123 -2.692353 -0.254606 11 | H 3.040762 -3.181950 1.230583 12 | H 3.911075 -1.563309 -1.051482 -------------------------------------------------------------------------------- /qm7/0335.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C -0.649288 -1.245237 -0.023022 4 | C -1.401158 -0.093607 -0.025976 5 | C -0.707599 1.106815 0.059610 6 | N 0.613505 1.187808 0.141869 7 | N 1.333939 0.084327 0.144700 8 | C 0.728519 -1.092872 0.065252 9 | H -1.097778 -2.229603 -0.085988 10 | H -2.482628 -0.108443 -0.091429 11 | H -1.226813 2.059784 0.063342 12 | H 1.392092 -1.951562 0.073631 -------------------------------------------------------------------------------- /qm7/0893.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.827873 -0.001080 -0.060116 4 | C 2.030326 -0.001060 -0.065359 5 | C 2.935951 1.197763 -0.069182 6 | C 4.188919 0.746271 -0.074734 7 | C 4.188943 -0.748319 -0.074985 8 | C 2.935989 -1.199853 -0.069587 9 | H 2.580570 2.217127 -0.067473 10 | H 5.092223 1.341988 -0.078595 11 | H 5.092266 -1.344007 -0.079047 12 | H 2.580640 -2.219229 -0.068221 -------------------------------------------------------------------------------- /qm7/0927.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.985418 -0.054677 -0.091743 4 | C 2.399555 -0.109061 -0.057172 5 | C 2.901727 -0.559259 1.244634 6 | C 3.285032 -0.881688 2.334211 7 | C 2.864476 -0.978235 -1.136226 8 | C 3.269920 -1.664869 -2.030029 9 | H 0.692767 0.350206 0.730620 10 | H 2.819164 0.892835 -0.241650 11 | H 3.630331 -1.183888 3.294980 12 | H 3.621910 -2.283064 -2.821923 -------------------------------------------------------------------------------- /qm7/0937.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.659466 0.064780 0.863739 4 | C 2.683069 0.188212 0.244222 5 | C 3.165459 -0.800350 -0.732210 6 | C 4.308067 -0.626496 -1.399963 7 | C 4.790460 -1.615062 -2.376388 8 | O 5.814000 -1.491567 -2.995991 9 | H 3.336797 1.075233 0.377427 10 | H 2.544885 -1.680235 -0.883233 11 | H 4.928641 0.253388 -1.248940 12 | H 4.136666 -2.502023 -2.509674 -------------------------------------------------------------------------------- /qm7/1165.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.851116 -0.020918 -0.042110 4 | C 2.199586 -0.033771 -0.036241 5 | C 3.088583 0.999673 -0.033194 6 | C 4.432579 0.538489 -0.026998 7 | C 4.532976 -0.815850 -0.025500 8 | S 2.986229 -1.562010 -0.031628 9 | H 0.551009 0.892870 -0.043989 10 | H 2.796721 2.042497 -0.035285 11 | H 5.291187 1.196996 -0.023790 12 | H 5.422614 -1.425576 -0.021166 -------------------------------------------------------------------------------- /qm7/1166.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.975508 0.033580 -0.044556 4 | C 2.326389 0.139421 -0.038944 5 | C 3.063044 1.290736 -0.036100 6 | S 4.737670 0.944166 -0.029060 7 | C 4.457079 -0.735905 -0.029892 8 | C 3.128434 -1.030650 -0.035377 9 | H 0.586052 0.911724 -0.046304 10 | H 2.709447 2.310827 -0.037775 11 | H 5.287663 -1.424856 -0.026292 12 | H 2.718204 -2.031133 -0.036891 -------------------------------------------------------------------------------- /qm7/2155.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.186643 -0.018933 -0.020189 4 | C 2.628659 -0.018962 -0.020393 5 | C 3.838250 -0.018857 -0.020496 6 | C 5.191093 -0.018954 -0.020275 7 | C 6.404027 -0.018926 -0.020154 8 | C 7.764552 -0.018884 -0.020093 9 | N 8.921684 -0.018860 -0.020108 10 | H 0.800504 -0.772012 0.671619 11 | H 0.800299 -0.241446 -1.018217 12 | H 0.800578 0.956725 0.286196 -------------------------------------------------------------------------------- /qm7/2913.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 1.000009 0.098869 -0.080966 4 | C 2.150179 0.059292 -0.084347 5 | C 3.567459 -0.044014 -0.088388 6 | N 4.332542 1.044604 -0.093601 7 | N 5.566097 0.568979 -0.096094 8 | C 5.631909 -0.778920 -0.092726 9 | C 4.336388 -1.225779 -0.087601 10 | H 6.333796 1.218706 -0.100151 11 | H 6.571933 -1.306741 -0.094189 12 | H 3.984487 -2.243286 -0.083836 -------------------------------------------------------------------------------- /qm7/2918.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 0.994845 -0.075358 -0.080426 4 | C 2.146247 -0.085376 -0.076194 5 | C 3.564778 -0.062408 -0.071149 6 | C 4.361583 1.054478 -0.070808 7 | N 5.632785 0.573881 -0.065150 8 | C 5.560688 -0.783646 -0.062350 9 | N 4.327815 -1.202421 -0.065847 10 | H 4.126600 2.105404 -0.074023 11 | H 6.472208 1.127432 -0.063377 12 | H 6.439270 -1.410977 -0.057775 -------------------------------------------------------------------------------- /qm7/2919.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 1.030461 -0.054739 0.085556 4 | C 2.177015 -0.054662 0.009857 5 | C 3.623807 -0.054575 -0.086898 6 | C 4.234730 1.073755 -0.866432 7 | N 5.023665 0.656572 -1.772589 8 | N 5.023835 -0.768791 -1.771166 9 | C 4.235027 -1.184332 -0.864146 10 | H 4.041906 -0.053479 0.931609 11 | H 4.066302 2.127430 -0.681950 12 | H 4.066852 -2.237668 -0.677531 -------------------------------------------------------------------------------- /qm7/2929.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 0.957548 -0.098990 -0.065764 4 | C 2.107394 -0.034682 -0.070286 5 | C 3.524575 -0.008647 -0.074542 6 | N 4.286591 1.061289 -0.079483 7 | C 5.560696 0.592503 -0.082141 8 | C 5.571890 -0.778976 -0.078659 9 | N 4.264948 -1.150765 -0.073795 10 | H 6.407083 1.261203 -0.086387 11 | H 6.374369 -1.497788 -0.079228 12 | H 3.903706 -2.089738 -0.070315 -------------------------------------------------------------------------------- /qm7/2931.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 0.946438 0.066239 -0.031158 4 | C 2.097243 0.040162 -0.028843 5 | C 3.514735 -0.066394 -0.025415 6 | N 4.285037 0.963081 -0.019959 7 | N 5.623301 0.519304 -0.018420 8 | C 5.635682 -0.760374 -0.022994 9 | C 4.274343 -1.345147 -0.029700 10 | H 6.568806 -1.311009 -0.023094 11 | H 4.065662 -1.968308 0.846877 12 | H 4.070354 -1.960054 -0.913194 -------------------------------------------------------------------------------- /qm7/4933.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.035465 0.002433 -0.029190 4 | C 2.235545 -0.008289 -0.028959 5 | C 3.651559 -0.069025 -0.028674 6 | N 4.378486 1.025526 -0.028687 7 | O 5.676418 0.606968 -0.028373 8 | C 5.718472 -0.727272 -0.028179 9 | C 4.468321 -1.233994 -0.028352 10 | H -0.028906 0.026223 -0.029391 11 | H 6.701277 -1.171838 -0.027924 12 | H 4.154253 -2.263232 -0.028270 -------------------------------------------------------------------------------- /qm7/4974.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.098708 -0.049157 -0.045674 4 | C 2.297557 0.011162 -0.048586 5 | C 3.706592 0.079622 -0.052004 6 | N 4.458761 1.134627 -0.055651 7 | C 5.740624 0.642479 -0.057772 8 | C 5.696146 -0.708257 -0.055256 9 | O 4.397220 -1.084695 -0.051545 10 | H 0.035046 -0.096330 -0.043102 11 | H 6.601731 1.291221 -0.060947 12 | H 6.431424 -1.494471 -0.055574 -------------------------------------------------------------------------------- /qm7/5474.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.087239 -0.051513 0.020520 4 | C 2.581293 -0.010551 0.092917 5 | O 3.209189 0.499665 0.985130 6 | C 3.284133 -0.646032 -1.017530 7 | C 3.866518 -1.170878 -1.934780 8 | C 4.531775 -1.763612 -2.970981 9 | N 5.088320 -2.266106 -3.849282 10 | H 0.666607 0.446843 0.892040 11 | H 0.745418 -1.089267 -0.024149 12 | H 0.745918 0.436751 -0.896474 -------------------------------------------------------------------------------- /qm7/6184.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 0.897335 0.037581 -0.094667 4 | C 2.048803 0.008031 -0.091946 5 | C 3.462142 -0.042406 -0.087253 6 | C 4.307993 1.024945 -0.084762 7 | O 5.578770 0.605617 -0.080526 8 | C 5.562323 -0.749659 -0.080167 9 | C 4.294104 -1.209547 -0.084144 10 | H 4.139475 2.088856 -0.085631 11 | H 6.524114 -1.233987 -0.076902 12 | H 3.968740 -2.236621 -0.084901 -------------------------------------------------------------------------------- /qm7/6250.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 0.981904 0.037864 -0.101988 4 | C 2.136445 0.001360 -0.109210 5 | C 3.502087 -0.045107 -0.115910 6 | C 4.706633 -0.088783 -0.129336 7 | C 6.138366 -0.144918 -0.108280 8 | C 6.881829 -0.825974 -1.177027 9 | O 6.828567 0.581601 -1.113660 10 | H 6.584596 -0.092946 0.882388 11 | H 6.327691 -1.279788 -1.993439 12 | H 7.841191 -1.274019 -0.932338 -------------------------------------------------------------------------------- /qm7/6407.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 0.972000 -0.105766 0.203142 4 | C 2.255890 0.214327 -0.069387 5 | O 2.804340 1.231043 0.289643 6 | C 2.965175 -0.782817 -0.863581 7 | C 3.607531 -1.580650 -1.499733 8 | C 4.379640 -2.493465 -2.307720 9 | O 4.763194 -3.565960 -1.922671 10 | H 0.432234 0.528251 0.767390 11 | H 0.580931 -0.989620 -0.068241 12 | H 4.596275 -2.125854 -3.328151 -------------------------------------------------------------------------------- /qm7/6411.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 1.211134 0.509253 0.060107 4 | C 2.142174 -0.441266 0.231024 5 | O 2.569298 -0.853586 1.284024 6 | C 2.648277 -0.993242 -1.116194 7 | O 2.217910 -0.576477 -2.164496 8 | C 3.651118 -2.020605 -1.025611 9 | C 4.488805 -2.879463 -0.973243 10 | H 0.798945 0.953112 0.861245 11 | H 0.938874 0.767232 -0.873536 12 | H 5.232074 -3.641359 -0.922698 -------------------------------------------------------------------------------- /qm7/6593.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.108055 -0.152334 0.443646 4 | C 2.247543 -0.092474 0.088267 5 | N 3.087097 -1.149003 -0.206463 6 | C 4.332970 -0.683073 -0.582969 7 | C 4.428975 0.660037 -0.572981 8 | C 3.137098 1.180237 -0.151883 9 | O 2.744261 2.303746 0.004763 10 | H 2.816669 -2.115148 -0.150723 11 | H 5.101540 -1.397910 -0.845416 12 | H 5.297782 1.244324 -0.828051 -------------------------------------------------------------------------------- /qm7/6702.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.404096 -0.320620 0.929702 4 | C 2.200246 0.017756 0.113505 5 | C 2.987908 -1.002462 -0.746447 6 | C 2.615697 -0.816770 -2.141399 7 | C 2.263615 -0.622301 -3.269774 8 | C 4.418617 -0.808170 -0.525022 9 | N 5.532493 -0.626373 -0.310626 10 | H 2.429569 1.075651 -0.113306 11 | H 2.704323 -2.000811 -0.397552 12 | H 1.960636 -0.463699 -4.278581 -------------------------------------------------------------------------------- /qm7/6848.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 0.876407 0.053734 -0.041563 4 | N 2.230106 0.129711 0.048551 5 | C 2.822835 -0.607492 -0.826193 6 | C 2.147994 -1.416409 -1.785975 7 | C 1.596551 -2.103741 -2.601560 8 | C 4.248024 -0.605461 -0.823834 9 | C 5.447556 -0.636780 -0.861045 10 | H 0.577219 0.643376 0.658079 11 | H 1.103480 -2.711549 -3.323459 12 | H 6.511627 -0.656189 -0.884010 -------------------------------------------------------------------------------- /qm7/6875.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.018865 -0.065236 -0.043975 4 | N 2.360275 0.139457 -0.020098 5 | C 3.004932 -0.845860 -0.497288 6 | C 4.488236 -0.768322 -0.538448 7 | O 5.136443 0.170832 -0.148036 8 | C 5.117291 -1.950062 -1.103995 9 | C 5.628598 -2.931061 -1.572981 10 | H 0.658772 0.742228 0.338559 11 | H 2.504372 -1.737363 -0.873578 12 | H 6.099215 -3.793105 -1.986271 -------------------------------------------------------------------------------- /qm7/6901.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.307707 -0.585325 -0.099101 4 | O 2.430439 0.376157 0.013484 5 | C 3.307270 -0.686280 -0.093630 6 | C 4.575919 -1.159303 -0.134204 7 | S 4.380209 -2.876231 -0.320149 8 | N 2.716841 -2.919797 -0.338760 9 | C 2.348612 -1.682393 -0.208594 10 | H 0.713768 -0.376436 -0.989099 11 | H 0.699089 -0.569418 0.805237 12 | H 5.548137 -0.695575 -0.076395 -------------------------------------------------------------------------------- /qm7/6989.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.872965 -0.005149 -0.073007 4 | C 2.074684 0.031088 -0.071317 5 | C 3.489825 0.053310 -0.069284 6 | C 4.277707 1.182024 -0.068268 7 | S 5.899880 0.720148 -0.065895 8 | N 5.614326 -0.892165 -0.066132 9 | C 4.323236 -1.101521 -0.067961 10 | H -0.190975 -0.034900 -0.074498 11 | H 3.951903 2.211473 -0.068844 12 | H 3.948958 -2.118918 -0.068392 -------------------------------------------------------------------------------- /qm7/7111.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | N 0.889290 0.069955 -0.056011 4 | C 2.041226 0.089957 -0.051784 5 | C 3.461374 0.106606 -0.047058 6 | C 4.203349 1.261451 -0.045489 7 | S 5.863028 0.923756 -0.039650 8 | C 5.597933 -0.762270 -0.039218 9 | C 4.272311 -1.063231 -0.043437 10 | H 3.836703 2.276167 -0.047514 11 | H 6.433688 -1.444925 -0.035875 12 | H 3.873788 -2.068074 -0.043985 -------------------------------------------------------------------------------- /qm7/7134.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.241818 -0.153821 0.757968 4 | C 2.086813 0.096865 -0.062032 5 | C 2.755891 -0.906840 -0.889047 6 | C 3.724927 -0.694993 -1.840410 7 | C 4.115365 -1.918339 -2.417365 8 | N 3.507779 -2.992680 -1.960146 9 | S 2.431792 -2.578546 -0.807711 10 | H 2.421672 1.137851 -0.247429 11 | H 4.124566 0.275867 -2.102045 12 | H 4.863678 -2.032864 -3.193183 -------------------------------------------------------------------------------- /qm7/7140.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.354633 -0.155845 0.820314 4 | C 2.208440 0.047787 -0.006219 5 | C 2.842852 -0.979719 -0.816256 6 | C 3.814612 -0.805681 -1.768833 7 | N 4.247945 -1.927465 -2.391247 8 | C 3.612644 -2.963451 -1.920533 9 | S 2.457816 -2.647197 -0.702360 10 | H 2.578830 1.072618 -0.213314 11 | H 4.237721 0.154698 -2.037754 12 | H 3.789396 -3.974344 -2.265608 -------------------------------------------------------------------------------- /qm7/7142.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.558621 -0.592753 0.840103 4 | C 2.255313 0.003643 0.059075 5 | C 2.961792 -0.626266 -1.058275 6 | C 3.760024 0.040989 -1.956961 7 | S 4.370654 -1.064894 -3.070863 8 | N 3.630419 -2.380359 -2.421246 9 | C 2.930222 -2.009954 -1.380802 10 | H 2.404146 1.099932 0.148252 11 | H 3.988646 1.097303 -1.986106 12 | H 2.369664 -2.749561 -0.821198 -------------------------------------------------------------------------------- /qm7/0183.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C -1.265557 -0.004366 -0.126451 4 | C -0.399409 -1.246904 0.062554 5 | C 0.955248 -0.613196 0.042676 6 | N 0.945840 0.644921 -0.108885 7 | O -0.343289 1.103397 -0.217991 8 | H -1.932972 0.184513 0.716766 9 | H -1.852601 -0.028302 -1.046820 10 | H -0.512385 -1.980180 -0.740308 11 | H -0.586314 -1.766270 1.006205 12 | H 1.904150 -1.123412 0.144063 -------------------------------------------------------------------------------- /qm7/0885.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | O 1.433583 -0.254828 -0.073860 4 | C 0.475959 -1.241799 -0.077362 5 | C -0.826943 -1.010538 -0.083266 6 | O -1.386404 0.245708 -0.086638 7 | C -0.428779 1.232679 -0.083346 8 | C 0.874122 1.001418 -0.077443 9 | H 0.890292 -2.238550 -0.074827 10 | H -1.558996 -1.803811 -0.085925 11 | H -0.843111 2.229430 -0.086070 12 | H 1.606177 1.794690 -0.074973 -------------------------------------------------------------------------------- /qm7/2090.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 0.840453 -0.041916 -0.031628 4 | C 2.044992 -0.057056 -0.037980 5 | C 3.408148 -0.073720 -0.044972 6 | C 4.613205 -0.088379 -0.051123 7 | C 6.065663 -0.089737 -0.051667 8 | C 6.638197 -1.329846 -0.570641 9 | N 7.108517 -2.296050 -0.974987 10 | H -0.224067 -0.030998 -0.027045 11 | H 6.443885 0.064096 0.965449 12 | H 6.443909 0.742687 -0.656018 -------------------------------------------------------------------------------- /qm7/4999.xyz: -------------------------------------------------------------------------------- 1 | 10 2 | charge = 0 3 | C 1.018029 -0.026879 -0.081454 4 | C 2.216367 -0.034983 -0.098533 5 | C 3.679855 -0.027832 -0.075077 6 | O 4.207343 -1.144481 -0.790955 7 | C 4.674090 -0.592886 -1.927798 8 | N 4.702384 0.669508 -1.981630 9 | O 4.223965 1.105401 -0.733765 10 | H -0.047036 -0.017169 -0.077620 11 | H 4.051096 -0.056497 0.952633 12 | H 5.012217 -1.248982 -2.715009 -------------------------------------------------------------------------------- /qm7/6776.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 2.477528 -1.108029 0.176907 4 | C 2.199717 0.045804 0.087876 5 | N 2.818786 1.079664 0.795314 6 | C 2.495742 2.405149 0.689535 7 | C 3.324066 3.075410 1.535396 8 | C 4.124647 2.060290 2.118084 9 | N 3.817278 0.866026 1.670675 10 | H 1.410186 0.449047 -0.571170 11 | H 1.713603 2.742879 0.027911 12 | H 3.357150 4.137251 1.715355 13 | H 4.913398 2.168108 2.848627 -------------------------------------------------------------------------------- /qm7/0179.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.178022 -0.686444 0.024815 4 | C 2.214683 -0.079428 0.048701 5 | C 2.942495 0.310730 1.263460 6 | C 4.452629 0.340573 1.187185 7 | C 3.704697 1.616178 1.224808 8 | H 2.710409 0.239496 -0.899127 9 | H 2.480919 0.012460 2.196372 10 | H 4.906476 0.041222 0.249756 11 | H 4.984518 0.017731 2.072280 12 | H 3.641996 2.199479 0.313631 13 | H 3.706167 2.199113 2.136320 -------------------------------------------------------------------------------- /qm7/0986.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.961463 0.048825 0.059413 4 | C 2.435602 0.137399 0.055184 5 | N 3.176701 1.193828 0.052077 6 | C 4.472315 0.713894 0.048884 7 | C 4.441785 -0.632289 0.050273 8 | O 3.136657 -1.017349 0.054307 9 | H 0.549108 1.055441 0.059688 10 | H 0.604459 -0.485417 0.943174 11 | H 0.599490 -0.486965 -0.821386 12 | H 5.326500 1.371728 0.045842 13 | H 5.181121 -1.414286 0.048945 -------------------------------------------------------------------------------- /qm7/1091.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 0.921256 -0.051474 0.001786 4 | C 2.272223 0.102304 0.007053 5 | C 3.096485 1.186989 0.008163 6 | C 4.423746 0.651666 0.014668 7 | C 4.308413 -0.690795 0.016988 8 | O 2.980566 -1.040065 0.012311 9 | H 0.320500 0.746782 -0.001603 10 | H 0.522864 -0.969305 0.002744 11 | H 2.801589 2.223304 0.004796 12 | H 5.346936 1.209550 0.017262 13 | H 5.006923 -1.508776 0.021522 -------------------------------------------------------------------------------- /qm7/1099.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 1.106266 -0.221501 0.483235 4 | C 2.228525 -0.071896 0.284189 5 | C 3.650891 0.151260 0.033990 6 | C 4.336398 1.207406 0.919775 7 | C 5.190776 0.031856 1.400643 8 | O 4.479561 -0.890090 0.551161 9 | H 3.792310 0.285626 -1.043971 10 | H 3.692203 1.658450 1.670787 11 | H 4.860938 1.983802 0.367195 12 | H 5.085067 -0.232967 2.455436 13 | H 6.250964 0.076553 1.139029 -------------------------------------------------------------------------------- /qm7/1116.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 2.574315 -0.759628 1.136554 4 | C 2.063167 0.066364 0.204187 5 | O 0.903882 0.062038 -0.144717 6 | C 3.046643 1.055870 -0.427098 7 | C 4.417072 1.002337 0.041383 8 | C 5.545173 0.935815 0.448174 9 | H 1.962770 -1.424760 1.576185 10 | H 3.545566 -0.715803 1.391530 11 | H 2.625126 2.051756 -0.263263 12 | H 3.004310 0.881965 -1.506117 13 | H 6.550586 0.892556 0.795671 -------------------------------------------------------------------------------- /qm7/1121.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.026407 -0.062973 0.066926 4 | C 2.368260 0.099132 0.073129 5 | C 3.183449 1.200533 0.077137 6 | C 4.519385 0.705889 0.083129 7 | C 4.463658 -0.657959 0.082535 8 | N 3.135014 -1.017109 0.076360 9 | H 0.615376 0.804619 0.065501 10 | H 2.865133 2.231432 0.075924 11 | H 5.420557 1.298615 0.087402 12 | H 5.241863 -1.402478 0.085909 13 | H 2.768508 -1.951492 0.074449 -------------------------------------------------------------------------------- /qm7/1147.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 2.668183 -0.519796 -0.915475 4 | C 2.138663 -0.070759 0.074974 5 | N 2.807536 0.480151 1.107573 6 | C 4.254020 0.569347 1.091365 7 | C 4.752573 1.169224 2.315682 8 | C 5.156606 1.666035 3.329652 9 | H 1.043712 -0.070917 0.228756 10 | H 2.306435 0.834770 1.903383 11 | H 4.579286 1.157093 0.226055 12 | H 4.682368 -0.430167 0.960588 13 | H 5.524698 2.104718 4.227156 -------------------------------------------------------------------------------- /qm7/1155.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.009596 0.069416 0.059703 4 | C 2.501298 0.093440 0.060201 5 | N 3.138328 1.244838 0.060308 6 | S 4.755130 0.986671 0.060880 7 | C 4.649154 -0.703905 0.060997 8 | C 3.332450 -1.059154 0.060582 9 | H 0.620871 1.086546 0.059439 10 | H 0.627433 -0.453049 0.940620 11 | H 0.628023 -0.453284 -0.821330 12 | H 5.518153 -1.345691 0.061349 13 | H 2.969755 -2.078249 0.060551 -------------------------------------------------------------------------------- /qm7/1158.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.966988 0.046904 0.071931 4 | C 2.453425 0.132052 0.075642 5 | C 3.192525 1.278892 0.074436 6 | S 4.857963 0.907528 0.079854 7 | C 4.461159 -0.759177 0.083415 8 | N 3.193069 -1.020489 0.080784 9 | H 0.512861 1.037846 0.068111 10 | H 0.613557 -0.496011 0.951838 11 | H 0.618209 -0.500651 -0.806957 12 | H 2.842814 2.299547 0.070697 13 | H 5.233929 -1.516851 0.087548 -------------------------------------------------------------------------------- /qm7/1159.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.975098 0.024771 0.057621 4 | C 2.459612 -0.074413 0.053636 5 | N 3.259213 0.947868 0.049644 6 | C 4.566019 0.555693 0.046623 7 | C 4.782739 -0.785014 0.048269 8 | S 3.280511 -1.597774 0.053955 9 | H 0.700005 1.078788 0.056960 10 | H 0.544398 -0.451177 0.941772 11 | H 0.539520 -0.453537 -0.822861 12 | H 5.344846 1.306931 0.043147 13 | H 5.719748 -1.319346 0.046526 -------------------------------------------------------------------------------- /qm7/1163.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 0.846460 0.164627 0.004950 4 | C 2.211854 0.115355 0.010541 5 | C 3.103854 1.154898 0.012912 6 | C 4.452399 0.712411 0.018736 7 | C 4.581560 -0.638559 0.020759 8 | S 3.037584 -1.400548 0.015511 9 | H 0.378003 1.049006 0.003179 10 | H 0.291593 -0.667210 0.004692 11 | H 2.802782 2.194458 0.010539 12 | H 5.300269 1.385399 0.021328 13 | H 5.477153 -1.238627 0.024951 -------------------------------------------------------------------------------- /qm7/1164.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 1.025854 -0.066188 0.043513 4 | C 2.396379 -0.013736 0.048316 5 | C 3.156116 1.128852 0.050116 6 | S 4.830744 0.775913 0.056120 7 | C 4.542518 -0.899158 0.056363 8 | C 3.211301 -1.184087 0.051970 9 | H 0.476395 0.769150 0.041816 10 | H 0.549753 -0.945131 0.043397 11 | H 2.813455 2.152123 0.048180 12 | H 5.365853 -1.596805 0.059708 13 | H 2.813932 -2.191632 0.051312 -------------------------------------------------------------------------------- /qm7/1452.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.167520 0.078894 0.019491 4 | C 2.611336 0.078625 0.019529 5 | C 3.821492 0.078560 0.019521 6 | C 5.175453 0.078577 0.019516 7 | C 6.391174 0.078669 0.019504 8 | C 7.746411 0.078783 0.019501 9 | C 8.954037 0.078921 0.019490 10 | H 0.778276 -0.713101 -0.625900 11 | H 0.778661 1.033941 -0.343778 12 | H 0.778386 -0.083910 1.028141 13 | H 10.018254 0.079041 0.019484 -------------------------------------------------------------------------------- /qm7/2904.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 0.908824 -0.032868 0.046327 4 | C 2.060255 0.040696 0.050985 5 | C 3.467165 0.116833 0.056423 6 | C 4.306010 1.213297 0.059554 7 | C 5.625435 0.725914 0.064710 8 | C 5.557030 -0.648661 0.064606 9 | N 4.251608 -1.007378 0.059596 10 | H 3.983339 2.242011 0.058191 11 | H 6.530232 1.312187 0.068145 12 | H 6.339010 -1.390818 0.067721 13 | H 3.898591 -1.948013 0.058343 -------------------------------------------------------------------------------- /qm7/2980.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 2.541292 -2.668795 0.211256 4 | C 3.029557 -1.634105 0.107548 5 | C 3.646061 -0.318729 -0.011454 6 | C 4.175053 0.178608 1.297926 7 | C 5.430536 0.586977 1.463576 8 | C 5.914329 1.089496 2.702337 9 | N 6.328785 1.503531 3.693972 10 | H 2.882590 0.372781 -0.388101 11 | H 4.438990 -0.364642 -0.762221 12 | H 3.479655 0.208415 2.130539 13 | H 6.147441 0.555963 0.648422 -------------------------------------------------------------------------------- /qm7/3046.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 1.036319 -0.065355 0.069742 4 | N 2.342982 -0.094227 0.059870 5 | C 3.000664 0.966811 0.421114 6 | C 2.332913 2.158162 0.826751 7 | C 1.687532 3.120770 1.154510 8 | C 4.421564 0.934656 0.410137 9 | C 5.623502 0.955625 0.417261 10 | H 0.567652 -0.902917 -0.215523 11 | H 0.520488 0.759264 0.350428 12 | H 1.152070 3.992004 1.451226 13 | H 6.687513 0.960798 0.419085 -------------------------------------------------------------------------------- /qm7/4067.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.008009 -0.569368 0.032442 4 | C 2.112988 0.407120 -0.202466 5 | O 2.622615 0.629880 -1.267218 6 | C 2.604089 1.164205 1.049921 7 | O 2.109111 0.958519 2.130331 8 | C 3.670823 2.110336 0.834975 9 | C 4.559242 2.901114 0.667600 10 | H 0.737782 -1.047495 -0.906556 11 | H 0.144755 -0.058353 0.466003 12 | H 1.319137 -1.315035 0.768255 13 | H 5.347450 3.602986 0.520411 -------------------------------------------------------------------------------- /qm7/4409.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 2.211193 -1.154672 -0.351903 4 | C 2.149110 0.030243 -0.136109 5 | C 2.847260 0.706949 0.947300 6 | C 2.796252 2.042292 1.215378 7 | O 3.551989 2.339055 2.278879 8 | C 4.106620 1.172895 2.712361 9 | C 3.712983 0.142280 1.938757 10 | H 1.531556 0.693132 -0.778070 11 | H 2.279805 2.864401 0.745604 12 | H 4.748838 1.254258 3.573282 13 | H 3.985584 -0.895825 2.035231 -------------------------------------------------------------------------------- /qm7/4459.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 0.924075 -0.304821 0.467817 4 | C 2.036004 -0.035672 0.092684 5 | C 2.767675 1.134595 0.501658 6 | C 3.425186 2.095398 0.808948 7 | C 4.184910 3.270165 1.206716 8 | C 5.508250 3.351686 0.601142 9 | C 6.598348 3.431132 0.110524 10 | H 2.582593 -0.691242 -0.611759 11 | H 4.277942 3.275462 2.299548 12 | H 3.606209 4.166232 0.951474 13 | H 7.566399 3.498676 -0.327152 -------------------------------------------------------------------------------- /qm7/4501.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.248667 -0.475174 0.398601 4 | C 2.190406 0.021197 -0.143250 5 | C 3.019095 1.145950 0.480221 6 | C 2.627619 1.344263 1.943097 7 | O 2.089351 2.332022 2.341861 8 | C 4.433773 0.854037 0.349193 9 | C 5.597093 0.571235 0.268394 10 | H 2.533609 -0.298049 -1.147225 11 | H 2.768207 2.067682 -0.061312 12 | H 2.889624 0.500697 2.609757 13 | H 6.632957 0.336039 0.192563 -------------------------------------------------------------------------------- /qm7/4538.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.014753 0.139301 0.107035 4 | C 2.353872 0.099511 0.000781 5 | O 2.916916 -0.269977 -0.991559 6 | C 3.045517 0.561080 1.241271 7 | C 2.358210 0.961208 2.316122 8 | C 4.467203 0.547644 1.205748 9 | C 5.667866 0.538535 1.181753 10 | H 0.669528 -0.175653 -0.739266 11 | H 1.276803 0.959802 2.311888 12 | H 2.872571 1.293385 3.208886 13 | H 6.731821 0.527693 1.153032 -------------------------------------------------------------------------------- /qm7/4590.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.806816 0.166295 0.911826 4 | N 1.993161 0.343189 -0.574795 5 | C 2.921125 1.358604 -0.289393 6 | N 3.748963 2.239409 -0.754789 7 | O 4.129900 2.905406 0.427081 8 | C 3.511345 2.371141 1.506731 9 | C 2.726837 1.360984 1.096837 10 | H 2.204903 -0.773489 1.299251 11 | H 0.768009 0.293623 1.216706 12 | H 2.278942 -0.452242 -1.129593 13 | H 3.767118 2.834080 2.447140 -------------------------------------------------------------------------------- /qm7/6117.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 0.952725 0.020189 0.057012 4 | C 2.287492 -0.129935 0.056703 5 | C 3.089267 -1.212120 0.058039 6 | C 4.462761 -0.703155 0.056693 7 | O 5.496050 -1.305871 0.057085 8 | N 4.428082 0.775332 0.054299 9 | C 3.197194 1.064892 0.054433 10 | H 0.336391 -0.771464 0.058616 11 | H 0.539993 0.934363 0.055921 12 | H 2.834105 -2.259363 0.059769 13 | H 2.833749 2.092151 0.052951 -------------------------------------------------------------------------------- /qm7/6793.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 0.953598 -0.280276 0.225304 4 | C 2.152779 -0.266115 0.250061 5 | N 2.884303 0.310248 1.259965 6 | C 4.249310 0.334108 1.301781 7 | C 4.976488 0.892384 2.279990 8 | C 6.389601 0.873151 2.246295 9 | N 7.542970 0.866920 2.235381 10 | H 2.791505 -0.712889 -0.532712 11 | H 2.348509 0.735270 2.004684 12 | H 4.735863 -0.146538 0.459598 13 | H 4.509342 1.377687 3.130333 -------------------------------------------------------------------------------- /qm7/6971.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.840080 0.014092 0.044879 4 | C 2.043231 -0.015561 0.048362 5 | C 3.449730 -0.062166 0.052360 6 | C 4.337540 0.986853 0.053453 7 | C 5.683127 0.565491 0.057783 8 | C 5.805707 -0.794572 0.059928 9 | S 4.290091 -1.566637 0.056700 10 | H -0.223602 0.044975 0.041751 11 | H 4.015135 2.019097 0.051181 12 | H 6.528561 1.240299 0.059258 13 | H 6.712310 -1.380673 0.063246 -------------------------------------------------------------------------------- /qm7/6997.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.961831 0.180685 0.183969 4 | C 2.287507 0.107514 0.255886 5 | C 3.037459 -1.132615 0.378377 6 | C 4.403464 -1.254282 0.455734 7 | S 4.786872 -2.882265 0.585892 8 | N 3.167480 -3.347601 0.536137 9 | N 2.402593 -2.343051 0.429011 10 | H 0.463284 1.137604 0.093517 11 | H 0.348275 -0.711696 0.213887 12 | H 2.883521 1.014507 0.224100 13 | H 5.137833 -0.463910 0.438899 -------------------------------------------------------------------------------- /qm7/7029.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.909761 0.028873 0.082752 4 | C 2.353428 0.051658 0.051425 5 | C 3.555970 0.067421 0.020962 6 | S 5.249989 0.014415 0.026388 7 | O 5.619628 1.298610 -0.825580 8 | O 5.699567 0.231259 1.360842 9 | O 5.669122 -1.100540 -0.740215 10 | H 0.538184 -0.959162 -0.198584 11 | H 0.500526 0.760669 -0.617637 12 | H 0.541382 0.265008 1.083585 13 | H 5.722653 2.047178 -0.221938 -------------------------------------------------------------------------------- /qm7/7136.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 2.484335 -1.212403 0.227282 4 | C 2.093472 -0.093270 0.007642 5 | C 2.794486 1.124058 0.416876 6 | C 2.316786 2.382307 0.147898 7 | S 3.350008 3.583115 0.748267 8 | C 4.445473 2.423473 1.373258 9 | C 4.027103 1.155581 1.126456 10 | H 1.142457 0.080723 -0.538903 11 | H 1.407344 2.642383 -0.374299 12 | H 5.337740 2.746018 1.888331 13 | H 4.556806 0.262127 1.427092 -------------------------------------------------------------------------------- /qm7/0030.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.938724 0.089788 0.016001 4 | C 2.436511 0.027584 0.029549 5 | C 3.166117 -0.755805 -0.983555 6 | N 3.210094 0.706596 -1.004621 7 | H 0.506443 -0.691101 0.647502 8 | H 0.552143 -0.048171 -0.998257 9 | H 0.580830 1.054470 0.386957 10 | H 2.888787 0.112851 1.014723 11 | H 2.576529 -1.268681 -1.738182 12 | H 4.104670 -1.239497 -0.734907 13 | H 2.585061 1.059966 -1.722500 -------------------------------------------------------------------------------- /qm7/0040.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 0.970464 -0.176764 -0.161330 4 | C 2.386235 0.137777 0.006560 5 | C 2.802583 1.233989 -0.917547 6 | C 3.384176 2.363868 -0.545688 7 | H 0.717043 -0.966780 0.419499 8 | H 0.785806 -0.451235 -1.119342 9 | H 3.045738 -0.729678 -0.168668 10 | H 2.550438 0.456246 1.039946 11 | H 2.615813 1.056822 -1.976561 12 | H 3.582782 2.580094 0.499560 13 | H 3.683823 3.114062 -1.268321 -------------------------------------------------------------------------------- /qm7/0059.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 0.971197 0.065905 0.061895 4 | C 2.423989 0.022065 0.064382 5 | C 2.978469 1.216236 -0.691219 6 | O 4.387506 1.207952 -0.764399 7 | H 0.587026 -0.650111 0.663949 8 | H 0.612534 -0.109549 -0.868987 9 | H 2.857872 -0.892968 -0.365964 10 | H 2.762633 0.075336 1.105656 11 | H 2.595879 2.140230 -0.239459 12 | H 2.626131 1.192707 -1.726933 13 | H 4.736973 1.323597 0.122569 -------------------------------------------------------------------------------- /qm7/0073.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.398745 0.380028 1.024507 4 | C 2.304670 -0.001319 0.138233 5 | C 3.081934 0.943953 -0.732634 6 | C 4.521888 0.759550 -0.620452 7 | C 5.706060 0.591650 -0.520948 8 | H 0.853290 -0.341735 1.620882 9 | H 1.169811 1.428616 1.187928 10 | H 2.523894 -1.057007 0.002139 11 | H 2.822177 1.977585 -0.483690 12 | H 2.795141 0.792854 -1.781315 13 | H 6.756680 0.447717 -0.432051 -------------------------------------------------------------------------------- /qm7/0079.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.084155 -0.050395 -0.027648 4 | C 2.582432 0.002143 -0.084996 5 | C 3.252342 0.783066 -0.935635 6 | C 3.276852 -0.840512 0.832722 7 | C 3.820267 -1.566462 1.623510 8 | H 0.644062 0.624331 -0.762525 9 | H 0.727140 0.229431 0.966887 10 | H 0.727042 -1.065133 -0.221658 11 | H 2.724111 1.423163 -1.632798 12 | H 4.334619 0.799566 -0.953701 13 | H 4.314178 -2.203299 2.318542 -------------------------------------------------------------------------------- /qm7/0082.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.989476 0.072499 -0.096400 4 | C 2.437789 0.050083 -0.068254 5 | C 3.642722 0.020697 -0.038939 6 | C 5.060401 0.026378 -0.027463 7 | C 5.819800 -0.920332 0.523943 8 | H 0.619410 0.980185 -0.579405 9 | H 0.577743 0.037312 0.915797 10 | H 0.595547 -0.786360 -0.646474 11 | H 5.537513 0.876282 -0.510436 12 | H 5.382952 -1.782179 1.014180 13 | H 6.900148 -0.850366 0.495032 -------------------------------------------------------------------------------- /qm7/0127.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.932875 0.075944 0.122967 4 | N 2.376830 -0.013105 0.084203 5 | C 2.889050 -0.981993 1.026455 6 | C 4.347117 -1.016105 1.017212 7 | N 5.495883 -1.027227 1.031059 8 | H 0.601009 0.854594 -0.564648 9 | H 0.523356 0.296154 1.122173 10 | H 0.499356 -0.869444 -0.214514 11 | H 2.795385 0.891258 0.259625 12 | H 2.526055 -1.977346 0.746888 13 | H 2.565883 -0.812321 2.068871 -------------------------------------------------------------------------------- /qm7/0146.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 2.528783 -1.170061 -0.180295 4 | C 2.138221 0.048155 0.163448 5 | C 3.025436 1.078685 0.748309 6 | C 4.389747 1.299777 0.283633 7 | O 3.348842 2.190961 -0.080941 8 | H 1.833270 -1.891922 -0.592577 9 | H 3.557783 -1.491472 -0.056979 10 | H 1.097586 0.340129 0.040357 11 | H 2.788454 1.367762 1.773034 12 | H 4.779390 0.689045 -0.526523 13 | H 5.131179 1.706051 0.967354 -------------------------------------------------------------------------------- /qm7/0149.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.737124 -0.225863 1.125977 4 | C 2.586094 -0.210292 0.109606 5 | C 3.246607 1.018485 -0.412239 6 | C 4.732851 0.900873 -0.614233 7 | O 5.373498 -0.100997 -0.461842 8 | H 1.278058 -1.147244 1.464177 9 | H 1.470842 0.680942 1.660806 10 | H 2.843631 -1.138196 -0.392704 11 | H 3.057736 1.886992 0.229681 12 | H 2.839988 1.298117 -1.397181 13 | H 5.224649 1.841983 -0.945948 -------------------------------------------------------------------------------- /qm7/0153.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.043620 -0.080921 0.024535 4 | C 2.530891 -0.002759 0.068610 5 | C 3.239679 1.114272 0.234537 6 | C 3.284159 -1.263106 -0.083513 7 | O 2.773246 -2.342449 -0.240306 8 | H 0.588988 0.902394 0.146160 9 | H 0.673670 -0.745794 0.809079 10 | H 0.712788 -0.513472 -0.923028 11 | H 2.770890 2.084535 0.354186 12 | H 4.324649 1.082501 0.254782 13 | H 4.389019 -1.151592 -0.043951 -------------------------------------------------------------------------------- /qm7/0157.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.948727 -0.079108 0.067104 4 | C 2.398858 -0.097635 0.058717 5 | C 3.601776 -0.102486 0.062367 6 | C 5.059026 -0.124586 0.026176 7 | O 5.609344 0.602115 -1.054037 8 | H 0.567299 0.711558 -0.583835 9 | H 0.568067 0.106298 1.074578 10 | H 0.537326 -1.030097 -0.279910 11 | H 5.401784 -1.168866 0.014052 12 | H 5.461018 0.333114 0.933860 13 | H 5.146376 0.335794 -1.852853 -------------------------------------------------------------------------------- /qm7/0164.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.153505 0.071267 -0.380707 4 | C 2.453801 -0.071543 -0.182559 5 | O 3.104484 0.569958 0.819444 6 | C 4.438660 0.364714 0.948944 7 | C 5.150972 0.950333 1.897675 8 | H 0.679115 -0.460678 -1.192585 9 | H 0.550075 0.709499 0.251621 10 | H 3.078288 -0.707516 -0.805885 11 | H 4.874646 -0.313085 0.218541 12 | H 4.697179 1.621846 2.614926 13 | H 6.211775 0.755796 1.960975 -------------------------------------------------------------------------------- /qm7/0165.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.913600 0.015468 0.164455 4 | C 2.415776 -0.022529 0.058534 5 | O 3.054175 -0.958468 0.486233 6 | C 3.123931 1.109434 -0.582652 7 | C 2.536177 2.188342 -1.088133 8 | H 0.573486 -0.891827 0.659377 9 | H 0.456221 0.084134 -0.825828 10 | H 0.586678 0.887489 0.736528 11 | H 4.203009 0.991250 -0.612159 12 | H 1.459960 2.320507 -1.066059 13 | H 3.113986 2.983400 -1.545187 -------------------------------------------------------------------------------- /qm7/0168.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.891487 -0.064499 0.056280 4 | C 2.412811 -0.033556 0.007751 5 | O 2.907689 -0.371358 -1.274986 6 | C 2.932701 1.257576 0.461373 7 | C 3.339046 2.333553 0.805924 8 | H 0.539814 -1.041157 -0.279525 9 | H 0.473266 0.705785 -0.596024 10 | H 0.531313 0.116499 1.070858 11 | H 2.805345 -0.811319 0.670785 12 | H 2.743490 0.372829 -1.861957 13 | H 3.709737 3.281849 1.116631 -------------------------------------------------------------------------------- /qm7/0419.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.146704 0.002661 -1.028152 4 | C 2.394365 -0.016654 -0.558007 5 | C 3.135004 1.178680 -0.238886 6 | C 4.390232 1.169455 0.234449 7 | C 5.101117 2.356157 0.542053 8 | N 5.696208 3.310214 0.798248 9 | H 0.613706 -0.911074 -1.259580 10 | H 0.622124 0.937689 -1.195077 11 | H 2.898655 -0.966668 -0.399234 12 | H 2.636416 2.131464 -0.395415 13 | H 4.917448 0.235459 0.402402 -------------------------------------------------------------------------------- /qm7/0420.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.599289 0.797705 0.459164 4 | C 2.663532 0.074350 0.132352 5 | C 3.239063 -0.980977 0.980492 6 | C 2.532583 -1.791106 1.775176 7 | C 4.661992 -1.139785 0.906293 8 | N 5.805478 -1.249088 0.823919 9 | H 1.206574 1.547205 -0.216675 10 | H 1.097306 0.677818 1.413112 11 | H 3.179615 0.262491 -0.804632 12 | H 1.452115 -1.724780 1.806359 13 | H 3.016763 -2.536525 2.392340 -------------------------------------------------------------------------------- /qm7/0425.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.015215 0.081839 -0.048891 4 | C 2.214692 0.070699 -0.069448 5 | C 3.666264 0.071655 -0.068591 6 | C 4.228359 0.735674 1.198318 7 | C 5.682045 0.740066 1.205908 8 | N 6.831362 0.733229 1.192281 9 | H -0.049274 0.086253 -0.039079 10 | H 4.037231 0.599275 -0.951836 11 | H 4.037727 -0.954684 -0.137581 12 | H 3.872731 0.209049 2.087262 13 | H 3.872249 1.766155 1.271357 -------------------------------------------------------------------------------- /qm7/0441.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.032431 0.070005 0.021503 4 | C 2.565978 0.074073 -0.057989 5 | C 3.072079 -0.941402 -0.977020 6 | C 3.463457 -1.791778 -1.724752 7 | C 3.061020 1.403477 -0.427248 8 | N 3.421968 2.460690 -0.695199 9 | H 0.690801 -0.914009 0.342240 10 | H 0.601530 0.290789 -0.954643 11 | H 0.692472 0.819507 0.736629 12 | H 2.969823 -0.139145 0.939734 13 | H 3.818140 -2.542008 -2.391853 -------------------------------------------------------------------------------- /qm7/0616.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 0.996570 0.059720 0.121474 4 | C 2.454766 0.031659 0.036488 5 | C 2.996197 -1.136659 -0.674764 6 | C 3.393384 -2.119276 -1.237653 7 | C 2.950046 1.271967 -0.562477 8 | C 3.353936 2.285972 -1.057255 9 | H 0.672223 -0.817750 0.511743 10 | H 0.608920 0.130455 -0.812468 11 | H 2.834868 -0.006625 1.065704 12 | H 3.752224 -2.984533 -1.743358 13 | H 3.711857 3.188070 -1.494335 -------------------------------------------------------------------------------- /qm7/0622.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 1.098626 -0.005129 -0.064893 4 | C 2.554408 -0.017809 -0.007736 5 | C 3.039863 -0.907587 1.032562 6 | C 3.448903 -1.622442 1.915650 7 | C 3.911566 -2.435955 2.907002 8 | C 4.320962 -3.153914 3.784647 9 | H 0.790016 0.648572 -0.773779 10 | H 0.717415 0.303902 0.820685 11 | H 3.012069 0.970891 0.159208 12 | H 2.933289 -0.373943 -0.972348 13 | H 4.681882 -3.789485 4.558004 -------------------------------------------------------------------------------- /qm7/0979.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.085528 0.053273 -0.139927 4 | C 2.410522 0.035244 -0.015700 5 | C 3.356260 -1.126087 -0.032055 6 | O 4.655710 -0.537922 0.145316 7 | N 4.535604 0.821287 0.258154 8 | C 3.306681 1.159727 0.172276 9 | H 0.510266 -0.854300 -0.277557 10 | H 0.536982 0.986675 -0.106701 11 | H 3.351488 -1.669567 -0.980989 12 | H 3.183528 -1.831280 0.785703 13 | H 3.035331 2.204259 0.241981 -------------------------------------------------------------------------------- /qm7/0990.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.937965 -0.031429 -0.010539 4 | C 2.422141 0.085169 0.107087 5 | O 3.208558 -0.726297 -0.749246 6 | C 3.235062 0.671626 -0.967692 7 | C 4.471629 1.353585 -0.669993 8 | N 5.444723 1.921719 -0.441777 9 | H 0.590703 -0.933324 0.498502 10 | H 0.633796 -0.087632 -1.056814 11 | H 0.451359 0.828778 0.454858 12 | H 2.826118 0.166422 1.114860 13 | H 2.742238 1.014283 -1.874544 -------------------------------------------------------------------------------- /qm7/1001.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.896119 0.024925 0.092843 4 | C 2.342315 -0.024281 0.059821 5 | C 3.544907 -0.082650 0.020938 6 | C 4.959239 -0.078344 0.023557 7 | N 5.614673 -0.988878 -0.583146 8 | O 6.969183 -0.791054 -0.451028 9 | H 0.546473 0.922684 0.608155 10 | H 0.489035 -0.845358 0.614304 11 | H 0.483974 0.032429 -0.919539 12 | H 5.484080 0.717842 0.554536 13 | H 7.346201 -1.527123 -0.941451 -------------------------------------------------------------------------------- /qm7/1018.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.951647 -0.142546 -0.015917 4 | C 2.481042 -0.067343 0.069813 5 | C 2.931243 1.385449 0.037614 6 | O 3.600303 1.925429 0.863939 7 | C 2.999038 -0.782486 1.225982 8 | N 3.382262 -1.370622 2.135140 9 | H 0.599914 0.407730 -0.890894 10 | H 0.495318 0.288314 0.875970 11 | H 0.625389 -1.178141 -0.106054 12 | H 2.903966 -0.532564 -0.831277 13 | H 2.557088 1.927370 -0.857814 -------------------------------------------------------------------------------- /qm7/1037.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.976141 -0.076183 -0.056513 4 | C 2.469699 -0.060971 -0.138200 5 | N 3.171953 0.135779 -1.190338 6 | O 2.401254 0.344981 -2.310251 7 | C 3.204377 -0.285354 1.063775 8 | C 3.751314 -0.481643 2.115739 9 | H 0.526854 0.105505 -1.029200 10 | H 0.638638 0.686368 0.649336 11 | H 0.638643 -1.042112 0.326486 12 | H 3.060954 0.473545 -2.997617 13 | H 4.256764 -0.653516 3.036574 -------------------------------------------------------------------------------- /qm7/1041.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 3.105106 1.347834 -0.768000 4 | C 2.487719 0.337822 -0.167137 5 | O 3.046028 -0.709699 0.480534 6 | C 4.448829 -0.720877 0.517066 7 | C 4.893979 -1.901702 1.245384 8 | N 5.285090 -2.820095 1.812496 9 | H 2.504435 2.110344 -1.243326 10 | H 4.179828 1.460403 -0.814602 11 | H 1.407902 0.251096 -0.136658 12 | H 4.837213 0.174462 1.019594 13 | H 4.869381 -0.748597 -0.496551 -------------------------------------------------------------------------------- /qm7/1081.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 2.953129 -0.629980 -1.164833 4 | O 2.243996 -0.344958 0.029913 5 | C 2.951671 -0.079173 1.146868 6 | C 2.355003 0.196752 2.306096 7 | C 4.385779 -0.099614 1.061342 8 | N 5.534837 -0.117415 0.986341 9 | H 2.193259 -0.809980 -1.922346 10 | H 3.576470 -1.521228 -1.054440 11 | H 3.577500 0.214617 -1.467947 12 | H 1.275301 0.212988 2.374278 13 | H 2.948666 0.405513 3.183197 -------------------------------------------------------------------------------- /qm7/1088.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.325343 0.663785 0.307916 4 | O 2.704000 0.395364 0.134185 5 | N 3.071971 -0.647394 0.929289 6 | C 4.312875 -0.916554 0.795446 7 | C 4.897403 -1.970755 1.536477 8 | C 5.457375 -2.851334 2.133252 9 | H 1.104385 1.503171 -0.350286 10 | H 1.110450 0.935861 1.344082 11 | H 0.722408 -0.201875 0.023276 12 | H 4.939420 -0.342061 0.111930 13 | H 5.936780 -3.635317 2.670432 -------------------------------------------------------------------------------- /qm7/1101.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 0.821153 -0.031297 0.038417 4 | C 1.970597 -0.031662 -0.001417 5 | C 3.414827 -0.032068 -0.031365 6 | C 4.160153 0.996661 0.842506 7 | O 4.971458 -0.030046 1.417647 8 | C 4.159637 -1.058257 0.845928 9 | H 3.759257 -0.033875 -1.066101 10 | H 3.522809 1.485514 1.585867 11 | H 4.749884 1.743372 0.306900 12 | H 3.522043 -1.544304 1.590912 13 | H 4.748992 -1.807047 0.312817 -------------------------------------------------------------------------------- /qm7/1104.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 4.741549 1.726403 -1.469963 4 | C 4.216149 0.954855 -0.799831 5 | C 3.567162 -0.022731 0.061934 6 | C 4.288571 -1.347913 0.078951 7 | C 3.558607 -2.584800 0.327053 8 | O 3.994508 -2.235302 -0.977319 9 | H 2.539633 -0.170015 -0.281016 10 | H 3.524537 0.388931 1.075571 11 | H 5.341748 -1.298530 0.348697 12 | H 2.482745 -2.547374 0.482623 13 | H 4.070971 -3.428713 0.780700 -------------------------------------------------------------------------------- /qm7/1117.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.049757 0.225339 0.084346 4 | C 2.424331 0.062490 0.117921 5 | C 3.105804 -0.701454 -0.962645 6 | C 3.169369 0.813723 -0.945601 7 | C 4.397681 1.470896 -0.623900 8 | N 5.391667 1.987360 -0.358954 9 | H 0.638329 -0.590317 0.384403 10 | H 2.877137 0.050867 1.106307 11 | H 2.484248 -1.132151 -1.737024 12 | H 4.011714 -1.242662 -0.723306 13 | H 2.544563 1.328310 -1.665848 -------------------------------------------------------------------------------- /qm7/1126.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.205364 -0.076668 -0.518751 4 | C 2.366680 -0.000588 -0.187238 5 | N 3.205917 -1.048069 0.086893 6 | C 4.528159 -0.635396 0.454161 7 | C 4.426420 0.854643 0.378222 8 | C 3.199764 1.215244 0.014235 9 | H 2.898168 -2.001803 0.028297 10 | H 5.293597 -1.017415 -0.234250 11 | H 4.805116 -0.964184 1.464576 12 | H 5.263508 1.503518 0.598588 13 | H 2.810426 2.212308 -0.128933 -------------------------------------------------------------------------------- /qm7/1136.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 2.419844 0.876760 -0.887229 4 | C 2.075362 0.112655 -0.029020 5 | C 3.020709 -0.632401 0.865910 6 | C 4.479146 -0.313375 0.565645 7 | C 5.385032 -1.040089 1.438690 8 | N 6.085595 -1.623784 2.138633 9 | H 0.999564 -0.090885 0.154999 10 | H 2.814568 -1.703817 0.759081 11 | H 2.763614 -0.392419 1.904274 12 | H 4.661977 0.758427 0.675187 13 | H 4.713379 -0.557481 -0.473462 -------------------------------------------------------------------------------- /qm7/1139.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.657816 -1.413317 0.045022 4 | C 2.384359 -0.210845 -0.079366 5 | C 2.905136 0.160316 1.262535 6 | C 4.159896 0.546207 1.486376 7 | C 4.623706 0.951936 2.767358 8 | N 5.022959 1.286241 3.795234 9 | H 1.160756 -1.558414 -0.763264 10 | H 1.734103 0.605540 -0.430195 11 | H 3.212993 -0.304922 -0.793895 12 | H 2.191170 0.120933 2.080024 13 | H 4.891806 0.571215 0.684470 -------------------------------------------------------------------------------- /qm7/1148.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 0.908592 0.192787 -0.352171 4 | N 2.260645 0.109138 -0.174565 5 | C 3.098234 1.179288 -0.174141 6 | C 4.371054 0.681385 -0.032598 7 | C 4.273820 -0.728083 0.043692 8 | C 2.943806 -1.059321 -0.053040 9 | H 0.532422 0.266851 0.534168 10 | H 2.715298 2.180271 -0.283089 11 | H 5.273671 1.270588 0.005234 12 | H 5.087519 -1.427816 0.151283 13 | H 2.426620 -2.004298 -0.056675 -------------------------------------------------------------------------------- /qm7/1151.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 0.760485 0.312941 -1.140041 4 | N 2.116993 0.070632 -1.226036 5 | C 2.798139 1.012369 -0.729970 6 | C 4.290976 0.902738 -0.722744 7 | C 4.931918 2.051516 -1.345790 8 | C 5.444767 3.007911 -1.857174 9 | H 0.373928 -0.461003 -1.559124 10 | H 2.322936 1.899074 -0.308657 11 | H 4.576977 -0.019652 -1.234737 12 | H 4.642756 0.820290 0.313287 13 | H 5.904024 3.852096 -2.314523 -------------------------------------------------------------------------------- /qm7/1372.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.977100 -0.063678 -0.076323 4 | C 2.172712 -0.002704 -0.099316 5 | C 3.638559 0.051956 -0.118694 6 | C 4.154596 0.247801 -1.477905 7 | C 4.584374 0.391322 -2.586249 8 | C 4.154289 1.066332 0.807145 9 | C 4.583828 1.880991 1.572365 10 | H -0.086048 -0.113487 -0.059002 11 | H 4.005313 -0.924563 0.231155 12 | H 4.962591 0.525240 -3.572193 13 | H 4.962185 2.610590 2.248826 -------------------------------------------------------------------------------- /qm7/1374.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.968108 -0.070402 0.141916 4 | C 2.163891 -0.056441 0.066719 5 | C 3.620384 -0.042050 -0.010181 6 | C 4.127144 0.207495 -1.350847 7 | C 4.558185 0.413629 -2.458316 8 | C 5.044728 0.646691 -3.710572 9 | C 5.475484 0.852658 -4.817235 10 | H -0.094463 -0.081712 0.203299 11 | H 4.012226 -1.000719 0.350963 12 | H 4.012138 0.722539 0.671687 13 | H 5.854574 1.034611 -5.794841 -------------------------------------------------------------------------------- /qm7/1981.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.955098 -0.080476 0.067801 4 | C 2.157157 -0.077079 0.071026 5 | C 3.572524 -0.055438 0.074782 6 | C 4.381097 1.055071 0.074206 7 | N 5.654867 0.571075 0.078836 8 | C 5.575411 -0.784337 0.081980 9 | N 4.340119 -1.197567 0.079682 10 | H -0.108777 -0.093130 0.064973 11 | H 4.153361 2.107530 0.070985 12 | H 6.496457 1.120490 0.079736 13 | H 6.451685 -1.415449 0.085903 -------------------------------------------------------------------------------- /qm7/2001.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.989882 0.073889 -0.023148 4 | C 2.188906 0.094004 0.031220 5 | C 3.620303 0.089238 0.094636 6 | N 4.402000 -0.626177 -0.907308 7 | C 4.386770 0.829031 -0.956315 8 | C 5.610110 1.507409 -0.619600 9 | N 6.570044 2.077275 -0.344792 10 | H -0.073965 0.059335 -0.067479 11 | H 4.050236 0.051620 1.090386 12 | H 3.792029 -0.997311 -1.629196 13 | H 3.797585 1.323907 -1.721314 -------------------------------------------------------------------------------- /qm7/2021.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.937175 0.018709 0.053575 4 | C 2.138951 0.006443 0.054556 5 | C 3.550530 -0.068723 0.056725 6 | N 4.316690 0.969023 0.063636 7 | N 5.660305 0.539359 0.063923 8 | C 5.690712 -0.739202 0.057717 9 | C 4.335390 -1.337434 0.052465 10 | H -0.127137 0.051952 0.051251 11 | H 6.631310 -1.277378 0.056892 12 | H 4.132557 -1.962037 0.928934 13 | H 4.135808 -1.953923 -0.830466 -------------------------------------------------------------------------------- /qm7/2283.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.992786 0.174166 -0.204149 4 | C 2.300383 0.031101 -0.006568 5 | C 2.969253 0.314962 1.318755 6 | C 3.508653 -0.883748 1.947750 7 | N 3.923870 -1.828740 2.451812 8 | C 3.154358 -0.385899 -1.074382 9 | N 3.865630 -0.704408 -1.921903 10 | H 0.341209 0.492551 0.600904 11 | H 0.545629 -0.024249 -1.169615 12 | H 2.246147 0.770387 1.998881 13 | H 3.788083 1.028266 1.181624 -------------------------------------------------------------------------------- /qm7/2286.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.501572 0.856256 0.513225 4 | C 2.336939 0.033003 -0.094249 5 | C 3.108319 -1.038811 0.647334 6 | C 2.750502 -2.376252 0.164375 7 | N 2.435753 -3.412078 -0.217985 8 | C 4.554152 -0.823608 0.532575 9 | N 5.680356 -0.618730 0.443892 10 | H 0.963390 1.613274 -0.043765 11 | H 1.322590 0.808329 1.582338 12 | H 2.514525 0.082609 -1.163150 13 | H 2.851692 -0.993192 1.712101 -------------------------------------------------------------------------------- /qm7/2296.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.970488 -0.172927 -0.148885 4 | C 2.454984 -0.106067 -0.017483 5 | C 3.120378 0.422556 1.022504 6 | C 2.458018 0.990455 2.139936 7 | N 1.937653 1.456740 3.056481 8 | C 3.218851 -0.653361 -1.093720 9 | N 3.802587 -1.103341 -1.978742 10 | H 0.481137 0.268186 0.718466 11 | H 0.648538 -1.212155 -0.253257 12 | H 0.648509 0.354782 -1.050209 13 | H 4.203946 0.432310 1.041911 -------------------------------------------------------------------------------- /qm7/2952.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 1.019090 0.106774 0.015423 4 | C 2.174108 0.071369 0.030784 5 | C 3.539040 0.029299 0.046029 6 | C 4.745647 -0.013800 0.054786 7 | C 6.171544 -0.038200 0.069950 8 | C 6.893850 -0.729119 -1.033448 9 | N 6.922272 0.715350 -0.941447 10 | H 6.619983 -0.023539 1.058455 11 | H 6.290993 -1.200350 -1.801914 12 | H 7.827768 -1.226687 -0.797737 13 | H 6.280195 1.131203 -1.608671 -------------------------------------------------------------------------------- /qm7/2984.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 1.057931 0.143044 -0.064454 4 | C 2.393025 0.089019 -0.021132 5 | C 3.106064 -0.815678 0.710074 6 | C 2.442618 -1.788984 1.496962 7 | C 1.821153 -2.591067 2.145549 8 | C 4.524433 -0.772632 0.675007 9 | N 5.676926 -0.732622 0.642417 10 | H 0.584025 0.828874 -0.619230 11 | H 0.512196 -0.514990 0.467374 12 | H 2.922847 0.824139 -0.615513 13 | H 1.301213 -3.313264 2.729546 -------------------------------------------------------------------------------- /qm7/2993.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 0.980305 -0.152955 -0.162904 4 | C 2.328077 -0.090987 -0.063455 5 | C 2.989679 0.538361 0.946738 6 | C 2.267393 1.176515 1.971034 7 | N 1.621420 1.684699 2.784497 8 | C 3.064001 -0.736806 -1.099808 9 | C 3.664917 -1.286520 -1.982149 10 | H 0.403093 0.282601 0.535885 11 | H 0.548637 -0.630473 -0.929676 12 | H 4.068450 0.550350 0.966028 13 | H 4.208929 -1.770175 -2.759580 -------------------------------------------------------------------------------- /qm7/3029.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 1.113324 -0.113479 -0.005711 4 | C 2.473308 0.020661 -0.039994 5 | N 3.154352 1.065784 -0.307452 6 | C 3.178172 -1.195716 0.271317 7 | C 3.753838 -2.224449 0.534608 8 | C 4.411204 -3.379480 0.830234 9 | C 4.990368 -4.403594 1.092352 10 | H 0.521291 0.671196 -0.206437 11 | H 0.690185 -0.993884 0.219705 12 | H 2.548015 1.859804 -0.510673 13 | H 5.505943 -5.305743 1.323253 -------------------------------------------------------------------------------- /qm7/3052.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 0.904079 0.015339 0.042209 4 | N 2.215880 -0.025679 0.110148 5 | C 2.903047 0.536371 -0.820246 6 | C 4.308594 0.520791 -0.794471 7 | C 5.520359 0.548073 -0.839592 8 | C 6.878822 0.570001 -0.875876 9 | C 8.085466 0.590494 -0.909764 10 | H 0.397969 -0.430927 0.781195 11 | H 0.412598 0.471964 -0.713446 12 | H 2.418837 1.044565 -1.661492 13 | H 9.148950 0.607609 -0.938065 -------------------------------------------------------------------------------- /qm7/3264.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.071063 0.098240 -0.154139 4 | C 2.391654 -0.022363 -0.018726 5 | C 3.258201 -1.169965 0.131079 6 | C 4.502488 -0.694254 0.224730 7 | O 4.587221 0.671362 0.155370 8 | C 3.303445 1.160924 0.002765 9 | O 3.076994 2.325115 -0.085632 10 | H 0.415537 -0.763999 -0.168827 11 | H 0.629402 1.082859 -0.253152 12 | H 2.967297 -2.207740 0.161987 13 | H 5.447989 -1.200789 0.345455 -------------------------------------------------------------------------------- /qm7/3437.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.071761 0.013697 -0.142506 4 | C 2.381952 0.112831 0.061262 5 | O 3.164899 -0.976332 0.328815 6 | C 4.472942 -0.556553 0.491538 7 | O 5.355867 -1.318717 0.733972 8 | C 4.479730 0.903795 0.307182 9 | C 3.227562 1.291162 0.051293 10 | H 0.568054 -0.942495 -0.104289 11 | H 0.494385 0.903703 -0.350838 12 | H 5.379462 1.494309 0.380727 13 | H 2.857087 2.288799 -0.136545 -------------------------------------------------------------------------------- /qm7/3472.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.876346 -0.010167 0.068320 4 | C 2.078631 -0.023832 0.070766 5 | C 3.490998 -0.059431 0.073840 6 | C 4.338445 1.007535 0.075212 7 | O 5.617489 0.595637 0.078133 8 | C 5.603722 -0.758091 0.078707 9 | C 4.335967 -1.220367 0.076231 10 | H -0.187614 0.006030 0.066305 11 | H 4.168577 2.071112 0.074372 12 | H 6.566597 -1.240813 0.080985 13 | H 4.015742 -2.249302 0.076028 -------------------------------------------------------------------------------- /qm7/3503.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.054337 0.094159 0.007606 4 | C 2.254375 0.032160 -0.049753 5 | C 3.653551 -0.031210 -0.117360 6 | C 4.484956 -1.071518 -0.075209 7 | O 5.779774 -0.670469 -0.175476 8 | C 5.738524 0.749043 -0.290046 9 | O 4.380190 1.140221 -0.251305 10 | H -0.007425 0.145811 0.058623 11 | H 4.290729 -2.125688 0.021457 12 | H 6.187757 1.048895 -1.244117 13 | H 6.281444 1.196486 0.550780 -------------------------------------------------------------------------------- /qm7/3510.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.978029 -0.020675 0.029385 4 | C 2.176754 0.028184 0.050215 5 | C 3.609395 0.092592 0.109945 6 | O 4.345996 -0.589242 -0.892520 7 | C 4.382065 0.828748 -0.912764 8 | C 5.621278 1.472931 -0.581755 9 | C 6.648782 2.035017 -0.320877 10 | H -0.085270 -0.068059 0.003367 11 | H 4.043023 0.029332 1.105202 12 | H 3.819233 1.279404 -1.726826 13 | H 7.564005 2.526259 -0.087262 -------------------------------------------------------------------------------- /qm7/3658.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.044375 0.049264 -0.077161 4 | C 2.487384 0.040643 -0.094150 5 | C 3.696256 0.030677 -0.111188 6 | C 5.052983 0.020032 -0.129915 7 | C 6.265145 0.002658 -0.161589 8 | C 7.699550 0.016528 -0.134183 9 | O 8.400236 -0.443202 -1.000922 10 | H 0.659148 -0.936803 0.196204 11 | H 0.646972 0.305501 -1.062714 12 | H 0.665203 0.775460 0.646259 13 | H 8.133037 0.493051 0.765961 -------------------------------------------------------------------------------- /qm7/3763.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.966606 0.053193 0.034760 4 | C 2.409906 -0.003710 0.073198 5 | C 3.612924 -0.051763 0.120152 6 | C 5.050593 -0.108978 0.171838 7 | O 5.677961 -0.125831 1.206650 8 | C 5.703160 -0.145511 -1.122148 9 | C 6.247789 -0.175972 -2.192496 10 | H 0.600824 0.133299 -0.991107 11 | H 0.603362 0.914252 0.601295 12 | H 0.539384 -0.846718 0.484540 13 | H 6.741291 -0.203371 -3.136171 -------------------------------------------------------------------------------- /qm7/3817.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.930525 0.070815 0.037578 4 | C 2.372712 0.037916 -0.022250 5 | C 3.575951 -0.000250 -0.079023 6 | C 5.006333 0.004648 -0.118746 7 | O 5.691529 -0.862992 -0.608166 8 | C 5.712924 1.209182 0.511700 9 | O 5.148622 2.128254 1.025067 10 | H 0.546490 -0.843346 0.497074 11 | H 0.511945 0.139377 -0.969863 12 | H 0.580738 0.927459 0.617254 13 | H 6.816012 1.128045 0.435494 -------------------------------------------------------------------------------- /qm7/4062.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.983097 0.175234 0.363007 4 | C 2.313304 0.206022 0.297846 5 | O 3.209087 -0.593831 0.990683 6 | C 2.846461 -1.551406 1.860774 7 | O 1.743358 -1.869863 2.177875 8 | C 3.021918 1.115305 -0.538520 9 | C 3.615839 1.883522 -1.244993 10 | H 0.443601 -0.510600 0.993994 11 | H 0.440253 0.878774 -0.253331 12 | H 3.768663 -2.008971 2.245609 13 | H 4.139511 2.565814 -1.872345 -------------------------------------------------------------------------------- /qm7/4064.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.207721 -0.475782 -0.337541 4 | C 2.489351 -0.218445 -0.152846 5 | O 2.873595 0.674266 0.820402 6 | C 4.194529 0.902579 0.972009 7 | O 5.064012 0.390469 0.327023 8 | C 4.420219 1.858163 2.028464 9 | C 4.664792 2.647847 2.896971 10 | H 0.913111 -1.178259 -1.104317 11 | H 0.439551 -0.001271 0.259636 12 | H 3.304412 -0.656982 -0.713264 13 | H 4.882698 3.349515 3.668463 -------------------------------------------------------------------------------- /qm7/4320.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.171322 0.101881 0.578551 4 | C 2.307806 0.070850 0.213872 5 | C 3.167761 -1.152301 -0.038953 6 | C 4.474498 -0.563748 -0.470466 7 | C 4.489315 0.774549 -0.501136 8 | C 3.187831 1.313014 -0.093213 9 | O 2.827622 2.454602 0.000526 10 | H 2.715383 -1.792906 -0.803029 11 | H 3.252482 -1.760550 0.867518 12 | H 5.322485 -1.187473 -0.731016 13 | H 5.326495 1.399193 -0.782373 -------------------------------------------------------------------------------- /qm7/4346.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.363212 -0.022330 0.850527 4 | C 2.381680 0.079197 0.259102 5 | C 3.375511 1.168109 -0.088812 6 | C 4.139339 0.020369 -0.765967 7 | O 3.079180 -0.909357 -0.374871 8 | C 4.331298 0.093193 -2.195866 9 | C 4.505915 0.173898 -3.379595 10 | H 3.861917 1.630323 0.768607 11 | H 2.983589 1.929353 -0.760938 12 | H 5.066801 -0.261238 -0.263175 13 | H 4.656458 0.237372 -4.431901 -------------------------------------------------------------------------------- /qm7/4352.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.107040 0.069412 -0.570049 4 | C 2.264259 0.050259 -0.243869 5 | C 3.136835 -1.171746 -0.045305 6 | C 4.480531 -0.600018 0.356840 7 | O 5.481460 -1.214091 0.615629 8 | C 4.344072 0.880064 0.376313 9 | C 3.103094 1.244181 0.039946 10 | H 3.212637 -1.760633 -0.962448 11 | H 2.734223 -1.827198 0.730559 12 | H 5.173431 1.526070 0.635985 13 | H 2.707508 2.249599 -0.032402 -------------------------------------------------------------------------------- /qm7/4448.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.852452 -1.085316 0.718663 4 | C 1.965682 0.017223 0.240829 5 | C 1.015842 0.543855 -0.719949 6 | C 0.224481 0.965793 -1.518824 7 | C 3.113690 0.900993 0.602907 8 | C 3.821471 1.655010 -0.439704 9 | O 2.942272 2.296566 0.452364 10 | H -0.485975 1.332489 -2.223221 11 | H 3.653712 0.571735 1.486686 12 | H 3.476080 1.591410 -1.468296 13 | H 4.878884 1.859351 -0.294075 -------------------------------------------------------------------------------- /qm7/4450.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.118199 0.308391 0.477148 4 | C 2.197941 -0.058375 0.091053 5 | C 2.885188 0.501898 -1.041774 6 | C 3.494675 0.941694 -1.985287 7 | C 4.227939 1.454639 -3.103319 8 | C 3.588099 1.581812 -4.421568 9 | O 3.832028 2.716221 -3.624583 10 | H 2.747569 -0.874747 0.597562 11 | H 5.303522 1.298124 -3.069180 12 | H 2.545145 1.296696 -4.525268 13 | H 4.209795 1.482057 -5.307672 -------------------------------------------------------------------------------- /qm7/4458.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.428287 0.491324 0.832540 4 | C 2.185085 0.092897 0.002744 5 | C 2.962249 -1.233036 0.140946 6 | C 2.566481 -2.114935 -0.950482 7 | C 2.196715 -2.799232 -1.862712 8 | C 4.389070 -0.933530 0.141095 9 | C 5.548098 -0.627276 0.144556 10 | H 2.393817 0.640519 -0.936514 11 | H 2.669525 -1.669513 1.102051 12 | H 1.878244 -3.420535 -2.666556 13 | H 6.581829 -0.372382 0.150541 -------------------------------------------------------------------------------- /qm7/4486.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.028698 0.330060 -0.129792 4 | C 2.075503 0.294282 0.444287 5 | C 2.862320 -0.994052 0.643514 6 | C 4.291268 -0.793507 0.562437 7 | C 5.471925 -0.559220 0.494694 8 | C 6.893249 -0.349629 0.395709 9 | O 7.446527 0.675078 0.700261 10 | H 2.536544 1.199504 0.887745 11 | H 2.507848 -1.741028 -0.070784 12 | H 2.609736 -1.361245 1.648455 13 | H 7.457772 -1.219662 0.009885 -------------------------------------------------------------------------------- /qm7/4502.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.094114 -0.554291 0.633003 4 | C 2.177039 -1.057977 0.555866 5 | C 3.433727 -0.275603 0.247423 6 | C 4.571719 -0.558252 1.200752 7 | O 5.105481 0.306530 1.847076 8 | C 4.991660 -1.944707 1.291429 9 | C 5.320317 -3.099003 1.350086 10 | H 2.316458 -2.149266 0.695706 11 | H 3.758260 -0.594394 -0.752739 12 | H 3.219220 0.791984 0.242460 13 | H 5.628705 -4.117022 1.418039 -------------------------------------------------------------------------------- /qm7/4533.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 2.619408 0.910514 -0.574076 4 | C 2.144737 -0.033202 -0.025528 5 | O 2.832096 -1.039111 0.559193 6 | C 4.197640 -0.983624 0.526956 7 | C 4.899531 -1.961874 1.095607 8 | C 6.311951 -1.977569 1.104748 9 | C 7.513872 -2.024080 1.131797 10 | H 1.072488 -0.234820 0.091663 11 | H 4.624100 -0.123893 0.027213 12 | H 4.375286 -2.784204 1.573609 13 | H 8.577401 -2.057298 1.151107 -------------------------------------------------------------------------------- /qm7/4539.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.245321 0.587549 0.543824 4 | C 2.268489 -0.080292 -0.022367 5 | O 2.609146 -1.153123 0.378423 6 | C 2.894578 0.608553 -1.127829 7 | C 3.441965 1.153027 -2.055987 8 | C 4.076973 1.799609 -3.142574 9 | C 5.102455 1.268062 -3.808547 10 | H 1.117526 1.428187 0.088950 11 | H 3.688645 2.774315 -3.424643 12 | H 5.505226 0.297872 -3.543868 13 | H 5.559776 1.797743 -4.635083 -------------------------------------------------------------------------------- /qm7/4559.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.483726 0.452136 -0.551672 4 | C 2.563798 0.034846 0.529403 5 | C 3.101446 1.444811 0.396530 6 | N 3.893631 2.431849 0.652356 7 | O 3.411433 3.430798 -0.167203 8 | N 2.323454 3.038528 -0.918556 9 | C 2.151479 1.811851 -0.553970 10 | H 0.454015 0.444537 -0.194095 11 | H 1.545259 -0.094130 -1.492944 12 | H 3.247665 -0.752167 0.211448 13 | H 2.155896 -0.212662 1.509505 -------------------------------------------------------------------------------- /qm7/4739.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.104062 -0.010324 -0.098347 4 | C 2.416579 -0.059491 0.112750 5 | C 3.324599 -1.176671 0.283041 6 | N 4.535785 -0.781824 0.467686 7 | N 4.537358 0.583127 0.437433 8 | C 3.303073 1.145990 0.227787 9 | O 3.032423 2.320341 0.158131 10 | H 0.500521 -0.907469 -0.174854 11 | H 0.611527 0.951006 -0.198573 12 | H 3.089403 -2.231840 0.268985 13 | H 5.402171 1.078056 0.564470 -------------------------------------------------------------------------------- /qm7/4828.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.092674 -0.057497 -0.021111 4 | C 2.406860 -0.089145 0.183368 5 | N 3.189449 -1.234520 0.386055 6 | C 4.386869 -0.801632 0.539183 7 | N 4.533701 0.564650 0.463569 8 | C 3.283783 1.126215 0.231012 9 | O 3.029961 2.296106 0.107873 10 | H 0.511322 -0.970430 -0.044976 11 | H 0.596931 0.894366 -0.165755 12 | H 5.244993 -1.439368 0.716982 13 | H 5.385757 1.089576 0.556891 -------------------------------------------------------------------------------- /qm7/4829.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.065743 -0.004890 0.017592 4 | C 2.536058 -0.009484 0.017667 5 | N 3.307109 1.005009 0.019420 6 | C 4.628442 0.428195 0.018542 7 | N 4.746711 -0.841596 0.016391 8 | C 3.396459 -1.288037 0.015546 9 | O 3.009880 -2.415365 0.013625 10 | H 0.679224 1.012480 0.019278 11 | H 0.692340 -0.548722 0.890442 12 | H 0.692438 -0.545789 -0.857121 13 | H 5.476797 1.104207 0.019718 -------------------------------------------------------------------------------- /qm7/4851.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.970406 -0.031249 -0.085838 4 | C 2.286512 -0.043772 0.134371 5 | N 3.156475 -1.093695 0.300260 6 | C 4.446342 -0.623917 0.506839 7 | O 5.423909 -1.291293 0.682925 8 | N 4.392581 0.808654 0.469531 9 | C 3.171930 1.118513 0.259606 10 | H 0.381668 -0.936067 -0.166540 11 | H 0.460370 0.916880 -0.189605 12 | H 2.930517 -2.071787 0.281500 13 | H 2.828490 2.145244 0.182052 -------------------------------------------------------------------------------- /qm7/4946.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.053643 0.162453 0.537901 4 | C 2.346247 0.094391 0.230386 5 | C 3.097297 -1.133188 0.124287 6 | C 4.401114 -1.383088 -0.174859 7 | N 4.566398 -2.736767 -0.132301 8 | N 3.491082 -3.299383 0.161825 9 | O 2.510031 -2.308206 0.337712 10 | H 0.548857 1.118002 0.601254 11 | H 0.469126 -0.728712 0.733280 12 | H 2.915858 0.997394 0.037888 13 | H 5.207347 -0.709986 -0.410474 -------------------------------------------------------------------------------- /qm7/4952.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.972954 -1.398189 -0.233388 4 | C 2.220815 -0.148954 0.145124 5 | C 3.043713 0.216709 1.282297 6 | N 3.248632 1.465992 1.602243 7 | O 4.043104 1.454689 2.688558 8 | N 4.349410 0.194877 3.067532 9 | C 3.750652 -0.582201 2.223876 10 | H 1.349070 -1.605800 -1.093336 11 | H 2.378660 -2.254168 0.294528 12 | H 1.800957 0.688123 -0.402732 13 | H 3.835142 -1.654177 2.305397 -------------------------------------------------------------------------------- /qm7/4963.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.028485 -0.021900 -0.358835 4 | C 2.190834 0.242944 0.229326 5 | C 2.927483 -0.698125 1.045641 6 | C 4.109703 -0.570271 1.700726 7 | O 4.385046 -1.707221 2.320167 8 | N 3.320757 -2.582570 2.033803 9 | N 2.506639 -1.983948 1.309031 10 | H 0.526253 0.726611 -0.958156 11 | H 0.552869 -0.990052 -0.255597 12 | H 2.649521 1.220137 0.112372 13 | H 4.817321 0.236285 1.800911 -------------------------------------------------------------------------------- /qm7/4976.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 2.847389 -1.021052 0.405593 4 | C 2.263282 0.072593 -0.073564 5 | C 2.914883 1.025165 -0.945627 6 | N 2.399903 2.109061 -1.445611 7 | C 3.440263 2.602337 -2.172501 8 | N 4.524681 1.890041 -2.136503 9 | O 4.182468 0.833523 -1.318333 10 | H 2.307180 -1.697795 1.055419 11 | H 3.874129 -1.270193 0.164544 12 | H 1.236807 0.323297 0.166364 13 | H 3.391615 3.516622 -2.745391 -------------------------------------------------------------------------------- /qm7/4983.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 2.246706 -1.442460 -0.176161 4 | C 2.130900 -0.157417 0.144087 5 | C 2.842375 0.483491 1.222074 6 | N 2.769679 1.724843 1.578103 7 | N 3.621617 1.877952 2.650884 8 | C 4.140547 0.723140 2.856690 9 | O 3.702948 -0.216703 1.999567 10 | H 1.682225 -1.861077 -0.999461 11 | H 2.903518 -2.109189 0.370059 12 | H 1.473823 0.508934 -0.402625 13 | H 4.856853 0.434686 3.608965 -------------------------------------------------------------------------------- /qm7/5392.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.737797 0.000562 0.073413 4 | C 2.064519 -0.031214 -0.079240 5 | N 2.711390 0.065790 -1.302740 6 | C 4.063267 0.040246 -1.527779 7 | O 4.541353 0.130874 -2.627340 8 | C 2.899768 -0.173867 1.077472 9 | N 3.550775 -0.288994 2.019337 10 | H 0.076383 0.107156 -0.777476 11 | H 0.302610 -0.080503 1.057996 12 | H 2.136563 0.166701 -2.127042 13 | H 4.656784 -0.071049 -0.605791 -------------------------------------------------------------------------------- /qm7/5393.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.014348 -0.065475 0.124412 4 | C 2.340347 -0.052104 0.075778 5 | N 3.097767 1.106198 -0.050979 6 | C 4.455161 1.095011 -0.098635 7 | O 5.159608 0.119146 -0.040061 8 | C 5.022013 2.446685 -0.235380 9 | N 5.485254 3.493194 -0.342115 10 | H 0.488605 -1.004130 0.223986 11 | H 0.420871 0.840278 0.067750 12 | H 2.943446 -0.949260 0.131357 13 | H 2.627482 1.996369 -0.110711 -------------------------------------------------------------------------------- /qm7/5844.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.339949 -0.650500 0.833747 4 | N 2.539076 -0.302331 0.616566 5 | N 3.175396 -0.856038 -0.424544 6 | C 4.471717 -0.553407 -0.751558 7 | O 5.012915 -1.074843 -1.700265 8 | C 5.132060 0.412603 0.099699 9 | C 5.765669 1.201482 0.743436 10 | H 0.832276 -0.199036 1.677035 11 | H 0.801217 -1.376398 0.217756 12 | H 2.717629 -1.535067 -1.026303 13 | H 6.322376 1.903145 1.319731 -------------------------------------------------------------------------------- /qm7/6089.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 1.041246 0.013032 -0.287927 4 | C 2.277773 -0.140837 -0.057263 5 | C 3.127290 -1.307581 0.131357 6 | C 4.376532 -0.861068 0.347187 7 | N 4.451896 0.519925 0.321789 8 | C 3.207229 1.074673 0.078574 9 | O 2.954104 2.242702 -0.000979 10 | H 0.571570 -0.891667 -0.348201 11 | H 2.814845 -2.339446 0.103439 12 | H 5.271796 -1.439926 0.527318 13 | H 5.282930 1.066984 0.458205 -------------------------------------------------------------------------------- /qm7/6111.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 0.967849 -0.040250 0.199812 4 | C 2.230182 0.082840 0.107084 5 | C 2.986571 1.329969 0.035399 6 | C 4.314041 1.296527 -0.059988 7 | O 5.009546 0.132532 -0.094236 8 | C 4.262127 -0.997107 -0.024702 9 | N 3.009131 -1.088840 0.067022 10 | H 0.529105 0.878480 0.218830 11 | H 2.475975 2.284454 0.059188 12 | H 4.965492 2.158003 -0.118836 13 | H 4.901491 -1.873997 -0.058773 -------------------------------------------------------------------------------- /qm7/6160.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 1.030254 -0.011954 -0.050089 4 | C 2.277840 -0.072856 0.096032 5 | O 3.020888 1.131221 0.136997 6 | C 4.340831 1.102336 0.290693 7 | C 5.023193 -0.044786 0.412144 8 | C 4.237006 -1.240202 0.365301 9 | N 2.959925 -1.261374 0.218492 10 | H 0.720824 0.953537 -0.121442 11 | H 4.776379 2.095009 0.304254 12 | H 6.095394 -0.057248 0.536642 13 | H 4.730577 -2.206783 0.457988 -------------------------------------------------------------------------------- /qm7/6163.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 1.107427 -0.086757 -0.301247 4 | C 2.345838 -0.106264 -0.034978 5 | N 3.198504 -1.173741 0.203021 6 | C 4.493713 -0.748978 0.458418 7 | O 5.435649 -1.458779 0.696968 8 | C 4.437288 0.737091 0.369241 9 | C 3.188667 1.100466 0.082965 10 | H 0.706508 -1.022868 -0.338568 11 | H 2.936719 -2.144390 0.197278 12 | H 5.308893 1.355255 0.523859 13 | H 2.779204 2.090166 -0.056066 -------------------------------------------------------------------------------- /qm7/6181.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 0.926967 0.008281 0.219946 4 | C 2.071564 0.051616 0.129147 5 | C 3.533715 0.072081 0.030506 6 | C 4.088910 -1.162902 -0.687384 7 | C 4.475706 -0.527341 -1.984669 8 | N 4.402363 0.735919 -1.993982 9 | O 3.951586 1.191682 -0.768403 10 | H 3.945352 0.208934 1.032072 11 | H 3.350505 -1.956761 -0.800594 12 | H 4.962261 -1.579952 -0.178847 13 | H 4.828670 -1.043656 -2.867591 -------------------------------------------------------------------------------- /qm7/6215.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 1.080023 -0.125964 -0.383371 4 | C 2.206566 -0.080149 -0.160307 5 | C 3.630295 -0.026615 0.119742 6 | C 4.187403 -1.295100 0.774988 7 | O 5.127260 -0.814013 1.744307 8 | N 4.852794 0.501360 2.024011 9 | C 4.023455 0.966488 1.188721 10 | H 4.148750 0.221598 -0.815003 11 | H 4.714654 -1.950932 0.084560 12 | H 3.397076 -1.849167 1.289847 13 | H 3.703324 1.997593 1.244806 -------------------------------------------------------------------------------- /qm7/6224.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 1.025099 -0.164635 0.319347 4 | C 2.164244 -0.158025 0.150949 5 | C 3.564889 -0.056263 -0.048101 6 | N 4.275968 -1.100367 -0.245865 7 | O 5.570490 -0.760984 -0.407960 8 | C 5.736312 0.676161 -0.307074 9 | C 4.339180 1.229979 -0.049062 10 | H 6.171561 1.021625 -1.245574 11 | H 6.434875 0.868103 0.508201 12 | H 3.985528 1.904273 -0.831528 13 | H 4.244863 1.749144 0.906777 -------------------------------------------------------------------------------- /qm7/6301.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 0.944138 0.085034 -0.153843 4 | C 2.266458 -0.045272 -0.011989 5 | C 2.947022 -0.850011 0.860226 6 | C 2.292833 -1.733104 1.816623 7 | O 2.856122 -2.455099 2.598907 8 | C 4.367622 -0.812169 0.819983 9 | N 5.518067 -0.766255 0.770855 10 | H 0.572242 0.716236 -0.837972 11 | H 0.289071 -0.430954 0.404765 12 | H 2.848820 0.576034 -0.684796 13 | H 1.180204 -1.709990 1.790780 -------------------------------------------------------------------------------- /qm7/6336.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 0.875634 -0.020072 0.070130 4 | C 2.216994 -0.029112 0.068132 5 | C 2.824029 1.276635 0.451998 6 | O 2.140441 2.226989 0.730869 7 | C 3.011315 -1.085591 -0.241796 8 | C 4.420058 -1.019774 -0.221717 9 | N 5.575115 -1.009211 -0.218053 10 | H 0.420533 0.841665 0.322783 11 | H 0.329242 -0.825704 -0.167117 12 | H 3.925426 1.312334 0.463254 13 | H 2.581453 -2.041168 -0.522734 -------------------------------------------------------------------------------- /qm7/6366.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 1.117535 0.175310 0.031795 4 | C 2.433158 -0.146846 -0.178665 5 | N 3.055226 -0.252557 -1.285991 6 | C 3.156709 -0.432659 1.036662 7 | C 3.728132 -0.647268 2.075540 8 | C 4.472929 -0.931401 3.276153 9 | O 4.067106 -0.703529 4.386373 10 | H 0.595379 0.570990 -0.730926 11 | H 0.829072 0.436193 0.958490 12 | H 2.451658 -0.020609 -2.074575 13 | H 5.466696 -1.383724 3.101555 -------------------------------------------------------------------------------- /qm7/6368.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 0.915345 -0.032115 -0.171520 4 | C 2.169714 -0.038278 0.025656 5 | N 2.812155 -0.625110 1.111445 6 | C 4.161141 -0.659103 1.369827 7 | O 4.622416 -1.194841 2.342529 8 | C 3.024540 0.606331 -0.934532 9 | C 3.719910 1.149217 -1.746931 10 | H 0.411885 -0.516605 0.570927 11 | H 2.231720 -1.084411 1.799926 12 | H 4.761519 -0.150320 0.600895 13 | H 4.326543 1.634435 -2.475922 -------------------------------------------------------------------------------- /qm7/6369.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 1.002745 0.034429 0.265310 4 | C 2.259180 -0.100095 0.272287 5 | N 3.045570 0.791425 -0.429512 6 | C 4.414980 0.719923 -0.476361 7 | O 5.067316 -0.126140 0.088351 8 | C 5.016260 1.769324 -1.280026 9 | C 5.539874 2.625258 -1.937998 10 | H 0.563748 -0.691850 0.822582 11 | H 2.842294 -0.865915 0.784646 12 | H 2.568493 1.528048 -0.928376 13 | H 6.016142 3.379783 -2.520411 -------------------------------------------------------------------------------- /qm7/6371.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 1.582907 -0.024790 -1.052273 4 | C 1.993464 -0.105212 0.234194 5 | N 2.245427 -1.119555 0.961653 6 | C 2.181521 1.263076 0.854020 7 | O 1.909267 2.265625 0.233730 8 | C 2.687145 1.306285 2.202243 9 | C 3.108778 1.420897 3.320605 10 | H 1.282097 -0.841430 -1.550387 11 | H 1.342861 0.887104 -1.405397 12 | H 2.086144 -1.996750 0.467585 13 | H 3.483110 1.507151 4.314108 -------------------------------------------------------------------------------- /qm7/6507.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.026239 -0.187160 -0.117277 4 | C 2.355151 -0.063265 0.042075 5 | C 2.990918 1.177836 0.120287 6 | C 4.352451 1.159062 0.283301 7 | C 4.972111 -0.084253 0.355421 8 | N 4.305382 -1.223797 0.273669 9 | N 2.999352 -1.215024 0.117287 10 | H 0.623622 0.684799 -0.164014 11 | H 2.432380 2.106062 0.054956 12 | H 4.927108 2.074973 0.353651 13 | H 6.044276 -0.180423 0.483652 -------------------------------------------------------------------------------- /qm7/6516.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.262663 -0.023067 0.920295 4 | C 2.313719 0.055282 0.361284 5 | C 3.276629 1.185743 -0.027176 6 | C 4.173518 0.056877 -0.606148 7 | N 3.150096 -0.883768 -0.185485 8 | C 4.418857 0.108657 -2.043226 9 | N 4.624986 0.146232 -3.173385 10 | H 3.707165 1.728732 0.812426 11 | H 2.876748 1.877974 -0.766041 12 | H 5.130202 -0.062459 -0.089638 13 | H 3.078327 -1.884094 -0.290905 -------------------------------------------------------------------------------- /qm7/6529.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 0.996841 -0.037885 0.177229 4 | C 2.327002 0.076205 0.078522 5 | C 2.977709 1.309184 0.011105 6 | C 4.351782 1.264908 -0.088162 7 | N 5.040176 0.125153 -0.119665 8 | C 4.307947 -0.976593 -0.048415 9 | N 2.988016 -1.065086 0.049054 10 | H 0.597783 0.837634 0.191900 11 | H 2.440931 2.250746 0.034850 12 | H 4.928611 2.184192 -0.145102 13 | H 4.846894 -1.920158 -0.072236 -------------------------------------------------------------------------------- /qm7/6533.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.031073 -0.054447 0.216154 4 | C 2.246933 -0.002335 0.110882 5 | C 3.026962 1.212039 0.008483 6 | C 4.371426 1.126783 -0.103786 7 | N 4.992839 -0.072791 -0.121438 8 | N 4.366464 -1.241526 -0.033454 9 | C 3.079714 -1.211831 0.075520 10 | H 2.527882 2.171735 0.022784 11 | H 5.023689 1.988727 -0.184897 12 | H 5.992361 -0.140671 -0.204772 13 | H 2.584757 -2.175063 0.146225 -------------------------------------------------------------------------------- /qm7/6588.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.120691 0.120322 0.512733 4 | C 2.246863 0.057288 0.130640 5 | N 3.164832 0.971172 -0.280032 6 | C 4.234076 0.029055 -0.571570 7 | C 3.287814 -1.094076 -0.073577 8 | C 2.939515 -2.123213 -1.022000 9 | N 2.669755 -2.934001 -1.791489 10 | H 3.102107 1.972809 -0.371917 11 | H 5.132456 0.161398 0.033984 12 | H 4.495122 -0.042960 -1.628452 13 | H 3.586190 -1.537292 0.878081 -------------------------------------------------------------------------------- /qm7/6595.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.125822 0.107716 0.208951 4 | C 2.323612 0.048698 0.068724 5 | N 3.058657 1.245323 -0.052284 6 | C 4.390594 1.302126 -0.211922 7 | C 5.101005 0.147740 -0.263633 8 | C 4.348638 -1.046340 -0.140700 9 | N 3.061122 -1.114629 0.013969 10 | H 2.504001 2.087115 -0.010262 11 | H 4.832740 2.288329 -0.292216 12 | H 6.172892 0.142468 -0.390655 13 | H 4.873918 -2.000756 -0.176082 -------------------------------------------------------------------------------- /qm7/6598.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.091048 0.126834 0.276648 4 | C 2.288838 0.067808 0.136425 5 | N 3.023890 1.264428 0.015416 6 | C 4.355828 1.321222 -0.144220 7 | C 5.066231 0.166831 -0.195932 8 | C 4.313856 -1.027244 -0.073001 9 | N 3.026339 -1.095524 0.081666 10 | H 2.469241 2.106224 0.057439 11 | H 4.797981 2.307422 -0.224513 12 | H 6.138119 0.161552 -0.322953 13 | H 4.839129 -1.981664 -0.108385 -------------------------------------------------------------------------------- /qm7/6602.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.051108 -0.023794 -0.469580 4 | C 2.198891 0.088442 -0.159323 5 | N 2.997301 1.259706 -0.344635 6 | C 4.125795 1.001813 0.188532 7 | N 4.305369 -0.233793 0.854262 8 | C 4.329507 -1.323605 -0.131847 9 | C 3.065544 -0.926883 0.538320 10 | H 4.968963 1.685435 0.158198 11 | H 4.827573 -2.229260 0.193732 12 | H 4.468567 -1.049977 -1.172899 13 | H 2.628792 -1.568084 1.292739 -------------------------------------------------------------------------------- /qm7/6642.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 0.943306 0.079547 0.109645 4 | C 2.264722 0.081007 0.042983 5 | C 2.950681 0.427481 -1.067745 6 | C 4.390062 0.443197 -1.184329 7 | N 4.720812 0.822648 -2.381033 8 | C 3.486775 1.039394 -2.997634 9 | N 2.423628 0.826818 -2.286013 10 | H 0.648693 -0.196422 0.982517 11 | H 2.811989 -0.214023 0.935607 12 | H 5.119288 0.187920 -0.424012 13 | H 3.445035 1.371023 -4.027977 -------------------------------------------------------------------------------- /qm7/6649.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 0.974551 -0.109250 0.089798 4 | C 2.302565 -0.119190 0.055909 5 | C 3.014016 0.717626 -0.719671 6 | C 4.453111 0.787213 -0.828687 7 | N 4.803298 1.704159 -1.664651 8 | N 3.638781 2.312722 -2.174434 9 | C 2.606026 1.753935 -1.638571 10 | H 0.643441 -0.775192 0.699421 11 | H 2.803877 -0.845471 0.692952 12 | H 5.184488 0.181677 -0.307663 13 | H 1.598535 2.061970 -1.883123 -------------------------------------------------------------------------------- /qm7/6675.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 2.589918 -1.091743 -0.151017 4 | C 2.081197 0.001957 -0.059853 5 | C 2.777325 1.228319 -0.409858 6 | N 2.292245 2.452491 -0.337936 7 | C 3.291089 3.261889 -0.761513 8 | C 4.401669 2.518912 -1.096608 9 | N 4.055612 1.230610 -0.866461 10 | H 1.046457 0.151258 0.297247 11 | H 3.176599 4.333891 -0.809307 12 | H 5.373348 2.802235 -1.466993 13 | H 4.612231 0.401360 -0.996601 -------------------------------------------------------------------------------- /qm7/6680.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.557823 -0.617950 -0.555527 4 | C 2.239836 0.234973 -0.048070 5 | C 3.013853 0.014213 1.182646 6 | N 3.726515 0.960086 1.682658 7 | N 4.361255 0.490076 2.851136 8 | C 4.017648 -0.731837 3.032003 9 | C 3.095529 -1.229743 1.985112 10 | H 2.336757 1.252324 -0.469845 11 | H 4.392891 -1.293802 3.879324 12 | H 2.124462 -1.552036 2.376697 13 | H 3.495041 -2.079094 1.420157 -------------------------------------------------------------------------------- /qm7/6780.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 2.546651 -1.104247 0.117692 4 | C 2.264454 0.047772 -0.028521 5 | N 2.905442 0.895501 -0.925440 6 | C 2.624433 2.234315 -1.138526 7 | C 3.497593 2.636302 -2.093505 8 | N 4.311829 1.592529 -2.481140 9 | C 3.939671 0.572900 -1.773408 10 | H 1.466361 0.564116 0.531478 11 | H 1.846660 2.746358 -0.596320 12 | H 3.595404 3.616979 -2.532156 13 | H 4.349892 -0.424515 -1.801555 -------------------------------------------------------------------------------- /qm7/6800.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.000936 -0.491733 2.926312 4 | C 1.999097 -0.569970 2.259998 5 | N 3.253127 -0.366869 2.769575 6 | N 4.325808 -0.467649 1.980908 7 | C 5.471562 -0.267567 2.511451 8 | C 6.657166 -0.355405 1.745101 9 | C 7.703550 -0.413366 1.155801 10 | H 2.031226 -0.808970 1.184808 11 | H 3.335695 -0.139682 3.757339 12 | H 5.581204 -0.021875 3.572883 13 | H 8.619629 -0.469033 0.616124 -------------------------------------------------------------------------------- /qm7/6857.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.107116 0.143290 -0.150840 4 | N 2.466456 0.135286 -0.090349 5 | C 2.924664 -0.851280 0.594688 6 | C 2.147184 -1.886975 1.262801 7 | C 2.699276 -2.879623 1.955670 8 | C 4.356628 -0.892688 0.680539 9 | N 5.498808 -0.980360 0.785964 10 | H 0.915433 0.921245 -0.684166 11 | H 1.072668 -1.803037 1.162599 12 | H 3.774795 -2.973740 2.062791 13 | H 2.083482 -3.629118 2.437013 -------------------------------------------------------------------------------- /qm7/6860.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 0.957124 0.580552 0.365596 4 | N 2.278927 0.252984 0.237357 5 | C 3.015478 1.281455 0.139035 6 | C 4.470109 1.135103 -0.008001 7 | C 5.125024 -0.029985 -0.052913 8 | C 5.200432 2.362905 -0.107154 9 | N 5.767474 3.362008 -0.185051 10 | H 0.517919 -0.273046 0.429748 11 | H 2.590319 2.284252 0.160602 12 | H 4.581328 -0.962952 0.021050 13 | H 6.200586 -0.059566 -0.162980 -------------------------------------------------------------------------------- /qm7/6898.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.296123 -0.632792 0.232613 4 | N 2.177307 0.588340 0.119442 5 | C 3.035998 0.031134 1.110972 6 | C 4.108769 0.062115 1.943606 7 | S 3.929930 -1.329066 2.962561 8 | N 2.515175 -1.904814 2.308830 9 | C 2.218507 -1.073829 1.356673 10 | H 1.308700 -1.276908 -0.649484 11 | H 0.269756 -0.383508 0.504525 12 | H 2.577427 0.764823 -0.793554 13 | H 4.946709 0.734706 2.046615 -------------------------------------------------------------------------------- /qm7/6899.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.549625 -0.628808 0.239544 4 | N 2.468181 0.560283 0.174959 5 | C 3.368188 -0.134734 1.004317 6 | N 4.533447 -0.043459 1.568685 7 | S 4.646349 -1.417960 2.507717 8 | C 3.105742 -2.097236 2.099856 9 | C 2.530597 -1.236536 1.230497 10 | H 1.465670 -1.175639 -0.702170 11 | H 0.559660 -0.372007 0.618040 12 | H 2.769974 0.906131 -0.725934 13 | H 2.787956 -3.043624 2.513189 -------------------------------------------------------------------------------- /qm7/6900.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.673372 -0.121339 -0.757034 4 | O 1.460969 0.498516 0.564980 5 | C 2.307702 1.515100 0.170690 6 | C 2.898540 2.678425 0.530208 7 | S 3.855663 3.173690 -0.829599 8 | C 3.430785 1.817992 -1.813939 9 | C 2.587986 1.030334 -1.108006 10 | H 0.731319 -0.186388 -1.303033 11 | H 2.136703 -1.102744 -0.647583 12 | H 2.865555 3.271173 1.429616 13 | H 3.840116 1.733951 -2.809109 -------------------------------------------------------------------------------- /qm7/7003.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.874899 -0.124868 -0.068084 4 | C 2.182974 -0.166271 0.167021 5 | C 2.931507 -1.345178 0.560907 6 | N 4.224827 -1.327292 0.780364 7 | C 4.629664 -2.569708 1.129243 8 | N 3.762435 -3.546974 1.198466 9 | S 2.297279 -2.924098 0.805539 10 | H 0.390552 0.798514 -0.359005 11 | H 0.242257 -1.002296 0.019701 12 | H 2.793342 0.726162 0.072045 13 | H 5.673165 -2.758980 1.351904 -------------------------------------------------------------------------------- /qm7/7009.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.798517 -0.048838 0.229365 4 | C 2.120203 -0.167368 0.149906 5 | C 2.870099 -1.404925 0.232044 6 | N 4.171508 -1.432047 0.144196 7 | N 4.691500 -2.668910 0.242353 8 | C 3.783669 -3.578069 0.404357 9 | S 2.182180 -2.975558 0.450861 10 | H 0.322944 0.920900 0.157166 11 | H 0.147081 -0.905415 0.368002 12 | H 2.750451 0.705269 0.011011 13 | H 4.011148 -4.630421 0.502839 -------------------------------------------------------------------------------- /qm7/7044.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 3.236102 1.342257 0.579680 4 | C 3.259418 0.064337 0.234740 5 | S 3.255431 -0.387764 -1.462420 6 | O 2.437772 -1.550892 -1.625979 7 | O 3.086243 0.796246 -2.263682 8 | C 5.030277 -0.857648 -1.724928 9 | O 5.378992 -1.981362 -1.842333 10 | H 3.210097 1.641707 1.621462 11 | H 3.220090 2.116222 -0.180023 12 | H 3.258835 -0.769627 0.927594 13 | H 5.683841 0.034243 -1.795922 -------------------------------------------------------------------------------- /qm7/7150.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 2.774032 -0.838351 0.971341 4 | C 2.472809 -0.077271 -0.140370 5 | S 2.957129 1.641079 0.066535 6 | O 2.550267 2.374520 -1.091742 7 | O 2.527632 2.026441 1.380749 8 | C 4.671094 1.564959 0.082280 9 | C 5.869951 1.511574 0.087019 10 | H 2.381522 -0.413889 1.744112 11 | H 1.398952 0.003363 -0.364234 12 | H 2.997021 -0.476580 -1.009271 13 | H 6.935392 1.471566 0.092779 -------------------------------------------------------------------------------- /qm7/7151.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 0.982514 0.031830 0.183153 4 | S 2.412996 0.031340 0.298652 5 | O 3.012934 0.031764 1.602374 6 | C 3.114735 1.309633 -0.705239 7 | C 3.809340 0.768289 -1.698990 8 | C 3.808777 -0.708665 -1.698254 9 | C 3.113760 -1.248487 -0.703964 10 | H 2.946868 2.348718 -0.465035 11 | H 4.336438 1.338778 -2.453044 12 | H 4.335439 -1.280307 -2.451739 13 | H 2.945100 -2.287204 -0.462724 -------------------------------------------------------------------------------- /qm7/7164.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.007376 0.189665 -0.307760 4 | S 2.421059 0.080035 -0.166226 5 | O 3.231451 -0.024186 -1.333677 6 | O 2.750528 -1.156979 0.805752 7 | C 3.352588 -0.778832 2.033497 8 | C 3.497351 0.706099 2.037553 9 | C 3.046743 1.282968 0.939665 10 | H 4.323851 -1.277531 2.114479 11 | H 2.716188 -1.122798 2.855267 12 | H 3.936261 1.222896 2.881837 13 | H 3.022493 2.327963 0.669013 -------------------------------------------------------------------------------- /qm7/7169.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.145915 -0.039008 0.107368 4 | S 2.723426 0.109267 -0.083038 5 | O 3.034799 -0.311890 -1.411093 6 | O 3.088292 1.389258 0.408946 7 | C 3.271393 -1.136232 1.088067 8 | C 4.711983 -1.194673 1.162573 9 | C 5.907521 -1.244033 1.220275 10 | H 0.787772 -0.458941 -0.686282 11 | H 2.844984 -2.085234 0.754244 12 | H 2.824876 -0.861750 2.047083 13 | H 6.970368 -1.282314 1.269707 -------------------------------------------------------------------------------- /qm7/0006.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.058200 -0.046597 -0.007126 4 | C 2.578047 -0.086497 -0.020226 5 | C 3.124241 -1.434496 -0.463247 6 | H 0.684371 0.928352 0.313293 7 | H 0.651927 -0.799659 0.673740 8 | H 0.651942 -0.248922 -1.001991 9 | H 2.957746 0.150384 0.978871 10 | H 2.957760 0.696893 -0.684001 11 | H 2.785576 -2.232974 0.202695 12 | H 4.216410 -1.444356 -0.466480 13 | H 2.785589 -1.682238 -1.473037 -------------------------------------------------------------------------------- /qm7/0029.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.340942 1.027451 -0.136481 4 | C 0.989613 -0.334687 0.157209 5 | N -0.320177 -0.966153 -0.069194 6 | C -0.993592 0.322917 0.155235 7 | H 0.435645 1.309905 -1.184979 8 | H 0.619249 1.868674 0.496360 9 | H 1.344911 -0.398774 1.194955 10 | H 1.785721 -0.677745 -0.508856 11 | H -0.568220 -1.712289 0.567613 12 | H -1.318648 0.484426 1.192305 13 | H -1.835755 0.523085 -0.512458 -------------------------------------------------------------------------------- /qm7/0037.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.050074 0.052289 -0.139001 4 | N 2.494443 0.082359 -0.154371 5 | C 3.129465 -0.743420 -1.157969 6 | C 3.097051 0.729680 -1.298950 7 | H 0.710303 -0.786204 0.473467 8 | H 0.611012 -0.052918 -1.144740 9 | H 0.671639 0.975517 0.306073 10 | H 2.484994 -1.316843 -1.821116 11 | H 4.040799 -1.247025 -0.853937 12 | H 2.430937 1.138311 -2.056076 13 | H 3.984173 1.321145 -1.099580 -------------------------------------------------------------------------------- /qm7/0039.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 1.076253 -0.007564 0.001548 4 | C 2.507260 -0.014921 -0.089492 5 | C 3.264947 -0.800736 -1.124689 6 | C 3.173292 0.699377 -1.212340 7 | H 0.728576 -0.905854 0.315026 8 | H 0.656713 0.182056 -0.899540 9 | H 2.987724 0.076037 0.879883 10 | H 2.681832 -1.376442 -1.834198 11 | H 4.216223 -1.244134 -0.855089 12 | H 2.535439 1.116851 -1.983645 13 | H 4.057640 1.288649 -1.005574 -------------------------------------------------------------------------------- /qm7/0068.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C -0.000025 1.242001 0.001470 4 | C 1.171524 0.316813 0.000879 5 | C 0.729933 -0.950747 -0.000210 6 | C -0.729885 -0.950780 -0.000408 7 | C -1.171533 0.316761 0.000562 8 | H 0.000078 1.905327 -0.873619 9 | H -0.000159 1.903911 0.877630 10 | H 2.202352 0.643562 0.001283 11 | H 1.346110 -1.840770 -0.000850 12 | H -1.346021 -1.840830 -0.001214 13 | H -2.202375 0.643463 0.000687 -------------------------------------------------------------------------------- /qm7/0077.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.876255 -0.072240 0.003459 4 | C 2.371302 -0.075813 -0.014465 5 | C 3.108312 -0.293492 -1.106740 6 | C 4.524733 -0.296439 -1.121530 7 | C 5.727616 -0.305989 -1.169447 8 | H 0.490172 0.126961 1.003049 9 | H 0.471598 -1.034521 -0.322785 10 | H 0.471598 0.691465 -0.666745 11 | H 2.889751 0.110745 0.921651 12 | H 2.618283 -0.483490 -2.060118 13 | H 6.791100 -0.312496 -1.202099 -------------------------------------------------------------------------------- /qm7/0151.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.019328 0.039716 -0.058986 4 | C 2.494777 0.043043 -0.208268 5 | C 3.229287 1.040676 -0.702856 6 | C 4.682391 0.919809 -0.797491 7 | O 5.416213 1.772663 -1.230913 8 | H 0.739411 -0.113052 0.988286 9 | H 0.578327 -0.791219 -0.618932 10 | H 0.572389 0.971368 -0.407305 11 | H 3.018663 -0.855598 0.118423 12 | H 2.785906 1.969509 -1.050355 13 | H 5.088897 -0.048805 -0.429502 -------------------------------------------------------------------------------- /qm7/0175.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.106109 0.063741 -0.012186 4 | O 2.508341 0.040033 -0.023466 5 | C 2.999811 -1.168256 -0.543948 6 | C 4.452562 -1.166955 -0.543919 7 | C 5.651250 -1.191920 -0.555102 8 | H 0.801594 1.024634 0.401376 9 | H 0.693221 -0.741025 0.612211 10 | H 0.691943 -0.036638 -1.025294 11 | H 2.637320 -1.320867 -1.572979 12 | H 2.637922 -2.020822 0.052508 13 | H 6.715449 -1.206866 -0.561920 -------------------------------------------------------------------------------- /qm7/0177.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.250238 -0.001421 0.732352 4 | C 2.373518 -0.001013 0.332122 5 | C 3.367053 1.101944 -0.021980 6 | C 4.391265 -0.000281 -0.387769 7 | C 3.367697 -1.103249 -0.022420 8 | H 3.627754 1.740865 0.824985 9 | H 3.033045 1.741777 -0.842089 10 | H 5.287605 -0.000143 0.231000 11 | H 4.692681 0.000016 -1.434409 12 | H 3.628772 -1.742354 0.824291 13 | H 3.034063 -1.742952 -0.842783 -------------------------------------------------------------------------------- /qm7/0182.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 0.910798 -0.036180 -0.006884 4 | C 2.318877 0.002326 -0.084746 5 | C 2.854008 -0.626284 1.191768 6 | C 4.305064 -0.644425 1.228776 7 | C 5.505420 -0.648498 1.236680 8 | H 0.547413 0.356250 -0.803500 9 | H 2.689917 1.031825 -0.166782 10 | H 2.690104 -0.560149 -0.950822 11 | H 2.464935 -1.646045 1.273383 12 | H 2.464830 -0.069365 2.049863 13 | H 6.569424 -0.656623 1.252963 -------------------------------------------------------------------------------- /qm7/0332.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C -1.400362 -0.076129 -0.018107 4 | C -0.756096 1.150274 0.004786 5 | C 0.630287 1.166163 0.043592 6 | N 1.378790 0.068578 0.060126 7 | C 0.748487 -1.100800 0.037848 8 | C -0.632042 -1.228980 -0.001237 9 | H -2.482726 -0.132485 -0.048577 10 | H -1.314626 2.078908 -0.007109 11 | H 1.167414 2.110790 0.062366 12 | H 1.380945 -1.984527 0.051997 13 | H -1.090970 -2.210593 -0.017985 -------------------------------------------------------------------------------- /qm7/0453.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.012970 -0.001670 -0.097026 4 | C 2.539692 -0.069713 -0.084099 5 | C 3.042986 -1.402981 0.169813 6 | C 3.442748 -2.520685 0.382668 7 | C 3.900866 -3.785634 0.623410 8 | N 4.286686 -4.855624 0.827068 9 | H 0.688663 1.021684 -0.291860 10 | H 0.601279 -0.317327 0.862374 11 | H 0.601244 -0.647790 -0.873292 12 | H 2.943194 0.603435 0.680004 13 | H 2.943161 0.275424 -1.042170 -------------------------------------------------------------------------------- /qm7/0960.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.388704 1.489805 0.436157 4 | C 0.862203 0.338347 -0.371044 5 | O 0.887805 -0.920143 0.252370 6 | N -0.400973 -1.285990 0.599836 7 | C -1.216433 -0.399463 0.180051 8 | C -0.581811 0.756236 -0.467638 9 | H 0.703550 2.470649 0.104283 10 | H 0.281347 1.365031 1.506483 11 | H 1.601195 0.440929 -1.154699 12 | H -2.277027 -0.556764 0.326624 13 | H -1.038090 1.252853 -1.313631 -------------------------------------------------------------------------------- /qm7/0966.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.262949 -1.378237 0.025248 4 | O -1.066011 -0.821201 0.022616 5 | N -1.300843 0.525032 0.007007 6 | C -0.309193 1.324894 -0.006651 7 | C 1.085866 0.919831 -0.007201 8 | C 1.361466 -0.376770 0.008038 9 | H 0.332388 -2.039415 -0.848742 10 | H 0.338845 -2.016202 0.915819 11 | H -0.588520 2.372736 -0.018496 12 | H 1.860182 1.676455 -0.019918 13 | H 2.378581 -0.754223 0.008668 -------------------------------------------------------------------------------- /qm7/0967.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.998983 0.033362 -0.077033 4 | C 2.469809 0.181283 -0.072801 5 | C 3.306075 1.249545 -0.072006 6 | C 4.591833 0.660402 -0.067135 7 | N 4.533218 -0.639887 -0.065187 8 | O 3.192444 -0.945930 -0.068763 9 | H 0.522749 1.012860 -0.080052 10 | H 0.662251 -0.516691 0.805024 11 | H 0.667612 -0.519521 -0.959350 12 | H 3.044236 2.294102 -0.074509 13 | H 5.559889 1.140665 -0.064978 -------------------------------------------------------------------------------- /qm7/0969.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.919242 0.027463 -0.083812 4 | C 2.402553 -0.052289 -0.083502 5 | N 3.121863 1.037397 -0.083934 6 | O 4.435999 0.635205 -0.083491 7 | C 4.480569 -0.696756 -0.082790 8 | C 3.231279 -1.208315 -0.082754 9 | H 0.602786 1.069914 -0.084425 10 | H 0.503717 -0.465530 0.798070 11 | H 0.504034 -0.466473 -0.965316 12 | H 5.464666 -1.139261 -0.082383 13 | H 2.935982 -2.244275 -0.082274 -------------------------------------------------------------------------------- /qm7/0974.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.934723 0.001333 -0.075064 4 | C 2.404292 0.128071 -0.071750 5 | C 3.275512 1.161268 -0.072401 6 | N 4.570528 0.676791 -0.067837 7 | C 4.425513 -0.598606 -0.064765 8 | O 3.145165 -1.017592 -0.066771 9 | H 0.481510 0.992530 -0.078822 10 | H 0.580040 -0.536052 0.808558 11 | H 0.584426 -0.540741 -0.957573 12 | H 3.061770 2.218340 -0.075805 13 | H 5.188530 -1.361443 -0.060781 -------------------------------------------------------------------------------- /qm7/0976.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.880464 0.027285 -0.083662 4 | C 2.367641 0.033383 -0.081513 5 | C 3.222918 1.083069 -0.080119 6 | O 4.492350 0.665112 -0.078349 7 | N 4.509930 -0.704156 -0.078533 8 | C 3.261116 -1.071930 -0.080383 9 | H 0.484895 1.043722 -0.084087 10 | H 0.483537 -0.484826 0.796483 11 | H 0.486082 -0.484572 -0.965097 12 | H 3.076226 2.152321 -0.080171 13 | H 3.026241 -2.127507 -0.080878 -------------------------------------------------------------------------------- /qm7/0977.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.025736 0.072629 -0.029112 4 | C 2.507128 0.119682 -0.025519 5 | C 3.341977 1.181682 -0.026249 6 | O 4.623940 0.721743 -0.021846 7 | C 4.491926 -0.613103 -0.018531 8 | N 3.277913 -1.033805 -0.020698 9 | H 0.600663 1.076949 -0.032713 10 | H 0.655522 -0.457597 0.851507 11 | H 0.659930 -0.462040 -0.908887 12 | H 3.207862 2.249712 -0.029411 13 | H 5.400704 -1.195151 -0.014740 -------------------------------------------------------------------------------- /qm7/1002.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.042521 0.000325 -0.087458 4 | C 2.489727 0.008186 -0.107306 5 | C 3.692856 0.009349 -0.109999 6 | C 5.145109 -0.014218 -0.050675 7 | N 5.750853 0.443522 -1.174688 8 | O 5.752737 -0.410175 0.920597 9 | H 0.646704 -0.604302 -0.907156 10 | H 0.648417 1.013786 -0.196084 11 | H 0.669276 -0.412125 0.852648 12 | H 5.219233 0.764297 -1.962390 13 | H 6.755477 0.455655 -1.204578 -------------------------------------------------------------------------------- /qm7/1022.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.016828 -0.203526 -0.129853 4 | C 2.518521 0.037773 -0.001868 5 | C 3.044628 0.948821 -1.068923 6 | O 3.589004 2.001909 -0.886483 7 | C 2.847281 0.463954 -2.454350 8 | N 2.693648 0.070072 -3.523991 9 | H 0.683931 -0.892418 0.647263 10 | H 0.762487 -0.641417 -1.097235 11 | H 0.459088 0.728156 -0.018332 12 | H 3.053057 -0.915406 -0.091605 13 | H 2.777126 0.486800 0.958187 -------------------------------------------------------------------------------- /qm7/1043.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.966205 -0.210267 -0.287626 4 | C 2.338421 0.141834 0.190888 5 | O 2.731374 1.267966 0.324601 6 | C 3.284897 -1.009324 0.571026 7 | C 2.998515 -2.287197 -0.050814 8 | N 2.756226 -3.290082 -0.557737 9 | H 0.373658 0.694277 -0.405465 10 | H 0.481350 -0.897786 0.411319 11 | H 1.033573 -0.741640 -1.241500 12 | H 3.221089 -1.122684 1.659336 13 | H 4.305392 -0.695696 0.343671 -------------------------------------------------------------------------------- /qm7/1071.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.943187 0.113347 0.122801 4 | N 2.375382 0.003748 -0.021770 5 | C 3.032455 -0.709384 -0.964923 6 | O 4.243099 -0.767560 -1.041271 7 | C 2.175436 -1.419917 -1.905525 8 | C 1.515400 -2.024334 -2.705489 9 | H 0.733105 0.758015 0.975285 10 | H 0.479350 -0.858473 0.307362 11 | H 0.479662 0.555807 -0.762076 12 | H 2.978243 0.489871 0.621673 13 | H 0.943181 -2.566029 -3.422266 -------------------------------------------------------------------------------- /qm7/1073.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.175707 -0.329822 -0.394406 4 | N 2.424921 -0.264320 -0.213333 5 | O 2.878847 1.032797 -0.234812 6 | C 4.284958 1.021287 -0.024939 7 | C 4.772704 2.386980 -0.047137 8 | C 5.204397 3.505326 -0.060481 9 | H 0.738850 -1.320901 -0.391612 10 | H 0.554975 0.551742 -0.547015 11 | H 4.771504 0.431663 -0.809697 12 | H 4.511495 0.553005 0.939242 13 | H 5.583153 4.500034 -0.073101 -------------------------------------------------------------------------------- /qm7/1079.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.070081 -0.462062 -0.212192 4 | O 2.453787 -0.231851 -0.001767 5 | C 3.123895 0.260152 -1.039177 6 | C 4.435030 0.522502 -0.971995 7 | C 5.126551 1.045303 -2.087730 8 | N 5.706745 1.472331 -2.989022 9 | H 0.677208 -0.858730 0.721358 10 | H 0.913997 -1.192467 -1.011002 11 | H 0.553032 0.470125 -0.456425 12 | H 2.557709 0.441642 -1.951022 13 | H 4.991765 0.339055 -0.060626 -------------------------------------------------------------------------------- /qm7/1120.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.285290 0.147761 0.443233 4 | C 2.432445 0.066113 0.079844 5 | C 3.277783 -1.185249 -0.136449 6 | C 4.602128 -0.650551 -0.583316 7 | C 4.525830 0.679577 -0.616372 8 | N 3.259962 1.119382 -0.230409 9 | H 2.786946 -1.827168 -0.874305 10 | H 3.321690 -1.754706 0.796943 11 | H 5.469602 -1.239534 -0.835417 12 | H 5.282901 1.400404 -0.889746 13 | H 2.959822 2.076762 -0.175807 -------------------------------------------------------------------------------- /qm7/1125.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 0.996281 0.023896 -0.066546 4 | C 2.354529 0.059284 -0.060351 5 | C 3.186023 1.153639 -0.055854 6 | N 4.472877 0.674814 -0.050330 7 | C 4.464087 -0.681599 -0.051262 8 | C 3.157235 -1.103540 -0.057478 9 | H 0.658557 0.922482 -0.067424 10 | H 2.970714 2.209998 -0.056137 11 | H 5.295459 1.247331 -0.046213 12 | H 5.380495 -1.249162 -0.047473 13 | H 2.807164 -2.123143 -0.059743 -------------------------------------------------------------------------------- /qm7/1137.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.026960 0.019116 0.471541 4 | C 2.374481 -0.071772 0.067237 5 | C 2.562248 -1.075750 -1.035385 6 | C 3.095810 -0.830974 -2.221739 7 | C 2.915863 1.250261 -0.288156 8 | N 3.317962 2.286822 -0.578715 9 | H 0.497824 0.247929 -0.300023 10 | H 2.915020 -0.410105 0.958254 11 | H 2.188882 -2.063771 -0.780923 12 | H 3.472910 0.151452 -2.487246 13 | H 3.179740 -1.613609 -2.966144 -------------------------------------------------------------------------------- /qm7/1140.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.415881 0.671349 -0.450354 4 | C 2.656947 0.082633 -0.172643 5 | C 2.927312 -1.002153 -1.175096 6 | C 2.099381 -1.331390 -2.163051 7 | C 4.170165 -1.685114 -1.000296 8 | N 5.180123 -2.211347 -0.826315 9 | H 1.253345 1.362451 0.194890 10 | H 2.683216 -0.361084 0.833210 11 | H 3.477004 0.813539 -0.223795 12 | H 1.162447 -0.803361 -2.280203 13 | H 2.345959 -2.123332 -2.857955 -------------------------------------------------------------------------------- /qm7/1153.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.849294 0.087709 -0.055747 4 | C 2.338332 0.070231 -0.051364 5 | C 3.207408 1.128473 -0.049572 6 | C 4.547521 0.681796 -0.045320 7 | N 4.735329 -0.616516 -0.043835 8 | S 3.272779 -1.357400 -0.047599 9 | H 0.485516 1.115823 -0.057530 10 | H 0.440295 -0.414137 0.824483 11 | H 0.445470 -0.415362 -0.937666 12 | H 2.901228 2.166220 -0.051214 13 | H 5.416929 1.330763 -0.043234 -------------------------------------------------------------------------------- /qm7/1156.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.907307 -0.025175 -0.036034 4 | C 2.392646 -0.107714 -0.031857 5 | C 3.301127 0.908532 -0.031264 6 | N 4.618850 0.556105 -0.027049 7 | C 4.738808 -0.732026 -0.024377 8 | S 3.252885 -1.594862 -0.026797 9 | H 0.599355 1.021623 -0.038689 10 | H 0.471030 -0.501637 0.845490 11 | H 0.475823 -0.504699 -0.918257 12 | H 3.032364 1.957823 -0.033909 13 | H 5.686197 -1.254969 -0.020856 -------------------------------------------------------------------------------- /qm7/1157.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.921370 -0.046921 -0.076571 4 | C 2.414032 -0.009544 -0.073824 5 | C 3.198213 1.112638 -0.072448 6 | S 4.831938 0.663594 -0.069415 7 | N 4.550801 -0.948271 -0.069829 8 | C 3.255305 -1.152895 -0.072207 9 | H 0.500317 0.958825 -0.077402 10 | H 0.537208 -0.570176 0.803075 11 | H 0.540450 -0.570273 -0.957569 12 | H 2.878626 2.145094 -0.073100 13 | H 2.894150 -2.176971 -0.072809 -------------------------------------------------------------------------------- /qm7/1959.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.028058 0.041255 -0.060312 4 | C 2.229150 0.013557 -0.063035 5 | C 3.644397 -0.065244 -0.066112 6 | N 4.402827 1.030781 -0.071023 7 | N 5.646601 0.570812 -0.072607 8 | C 5.727902 -0.775510 -0.068939 9 | C 4.437258 -1.235384 -0.064609 10 | H -0.035381 0.078389 -0.057940 11 | H 6.405609 1.229320 -0.076264 12 | H 6.674366 -1.292177 -0.069667 13 | H 4.098914 -2.257608 -0.060891 -------------------------------------------------------------------------------- /qm7/1990.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.878533 -0.010399 -0.085182 4 | C 2.081248 0.002909 -0.082754 5 | C 3.492715 0.001727 -0.079924 6 | C 4.340582 1.093856 -0.077095 7 | N 5.588069 0.598520 -0.075105 8 | N 5.632805 -0.734667 -0.076393 9 | C 4.369408 -1.110150 -0.079315 10 | H -0.185401 -0.021506 -0.087329 11 | H 4.132310 2.151526 -0.076419 12 | H 6.449326 1.116292 -0.072842 13 | H 4.108805 -2.157428 -0.080921 -------------------------------------------------------------------------------- /qm7/2290.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.018966 0.006775 0.177382 4 | C 2.499783 -0.037799 0.089844 5 | C 3.185045 -0.564324 -0.940847 6 | C 2.505648 -1.136416 -2.059505 7 | N 1.926643 -1.589143 -2.945494 8 | C 4.612742 -0.574323 -0.958364 9 | N 5.763651 -0.577515 -0.963194 10 | H 0.689638 0.478458 1.101139 11 | H 0.596649 -1.001414 0.129187 12 | H 0.596553 0.558827 -0.667555 13 | H 3.085833 0.377433 0.903507 -------------------------------------------------------------------------------- /qm7/2886.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 1.099404 0.085590 -0.095798 4 | C 2.247849 0.036288 -0.054322 5 | C 3.677831 -0.029816 -0.017184 6 | C 4.415868 -0.756222 -1.101631 7 | C 4.454631 0.742442 -1.071887 8 | C 5.653054 1.412874 -0.665824 9 | N 6.620154 1.940815 -0.335586 10 | H 4.107058 -0.049693 0.977199 11 | H 3.830982 -1.212572 -1.888425 12 | H 5.311073 -1.287790 -0.809316 13 | H 3.865595 1.270883 -1.811635 -------------------------------------------------------------------------------- /qm7/2911.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | N 1.024550 0.076018 -0.057149 4 | C 2.176988 0.047529 -0.052354 5 | C 3.590113 0.003347 -0.047087 6 | C 4.427550 1.099542 -0.043673 7 | N 5.698099 0.635155 -0.039020 8 | C 5.706613 -0.731703 -0.039349 9 | C 4.410091 -1.160401 -0.044322 10 | H 4.196730 2.151900 -0.044264 11 | H 6.517431 1.215638 -0.035789 12 | H 6.630481 -1.286283 -0.036026 13 | H 4.067853 -2.182233 -0.045866 -------------------------------------------------------------------------------- /qm7/3406.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.167627 -0.016216 0.031450 4 | C 2.464564 0.057973 -0.214392 5 | O 3.242922 -1.043587 -0.496626 6 | C 4.503399 -0.586285 -0.690044 7 | C 4.655567 0.738760 -0.563491 8 | C 3.338447 1.277343 -0.242887 9 | O 2.980175 2.414019 -0.038279 10 | H 0.631492 -0.956078 0.026239 11 | H 0.639040 0.904107 0.243252 12 | H 5.224644 -1.357496 -0.921946 13 | H 5.567733 1.301260 -0.675485 -------------------------------------------------------------------------------- /qm7/3455.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.072696 -0.106373 -0.032803 4 | C 2.273330 -0.034843 -0.029462 5 | C 3.674839 0.070597 -0.025975 6 | C 4.512773 1.146511 -0.026570 7 | C 5.832919 0.625101 -0.021639 8 | C 5.700825 -0.724334 -0.018421 9 | O 4.403032 -1.079739 -0.020985 10 | H 0.010477 -0.172058 -0.035943 11 | H 4.208088 2.180419 -0.030125 12 | H 6.757760 1.179145 -0.020615 13 | H 6.411362 -1.534426 -0.014363 -------------------------------------------------------------------------------- /qm7/3570.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.979678 -0.023420 0.066719 4 | C 2.184653 -0.057122 0.054635 5 | C 3.545971 -0.095298 0.041866 6 | C 4.753588 -0.129870 0.022871 7 | C 6.184939 -0.175164 0.043096 8 | C 6.942677 -0.854976 -1.015373 9 | O 6.881219 0.553185 -0.962376 10 | H -0.084149 0.007464 0.076983 11 | H 6.634499 -0.112804 1.032027 12 | H 6.396461 -1.316810 -1.832872 13 | H 7.905154 -1.295185 -0.766876 -------------------------------------------------------------------------------- /qm7/3981.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 1.028785 -0.068921 -0.067415 4 | C 2.526019 -0.004143 -0.136347 5 | O 3.130721 0.709009 -0.900457 6 | C 3.232930 -0.869217 0.789045 7 | C 3.814459 -1.594057 1.564590 8 | C 4.476672 -2.404947 2.432779 9 | C 5.061615 -3.123917 3.203379 10 | H 0.600139 0.614176 -0.798793 11 | H 0.690834 0.193553 0.938691 12 | H 0.691153 -1.090642 -0.260933 13 | H 5.581073 -3.757994 3.882960 -------------------------------------------------------------------------------- /qm7/4031.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | C 0.928084 0.016678 -0.000628 4 | C 2.420672 0.141459 0.024535 5 | O 3.046517 0.621165 0.936268 6 | C 3.112263 -0.361675 -1.153300 7 | C 3.680380 -0.759565 -2.142021 8 | C 4.383803 -1.279933 -3.288318 9 | O 4.529405 -0.671815 -4.315095 10 | H 0.514501 0.417164 0.923347 11 | H 0.643081 -1.032259 -0.118850 12 | H 0.525020 0.557115 -0.861324 13 | H 4.786174 -2.300934 -3.148414 -------------------------------------------------------------------------------- /qm7/4277.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.145429 -0.158470 -0.851059 4 | C 2.220732 -0.028947 -0.394349 5 | C 3.345309 -0.856973 0.353335 6 | O 3.455005 0.319187 1.183083 7 | C 3.267029 1.098999 -0.017087 8 | C 4.392564 0.645747 -0.900671 9 | C 4.445305 -0.672211 -0.651062 10 | H 3.190407 -1.791188 0.883792 11 | H 3.032792 2.147456 0.137863 12 | H 4.937230 1.239789 -1.619031 13 | H 5.044608 -1.443608 -1.110814 -------------------------------------------------------------------------------- /qm7/4314.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 0.962368 -0.017420 -0.136202 4 | C 2.146124 0.180221 -0.078420 5 | C 2.844121 1.490055 0.012792 6 | C 4.163549 1.313132 -0.077585 7 | C 4.499296 -0.142116 -0.159736 8 | O 4.084541 -0.856428 1.004255 9 | C 3.239368 -0.872865 -0.143693 10 | H 2.314956 2.423161 0.151437 11 | H 4.914738 2.092458 -0.044914 12 | H 5.397024 -0.504457 -0.646907 13 | H 3.062414 -1.833530 -0.613537 -------------------------------------------------------------------------------- /qm7/4337.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 0.999395 0.084089 0.138259 4 | C 2.179218 -0.059760 -0.001918 5 | O 2.966283 1.094100 -0.070854 6 | C 4.289772 1.049262 -0.226032 7 | C 4.981239 -0.098075 -0.329362 8 | C 4.249041 -1.317976 -0.268227 9 | C 2.908088 -1.301577 -0.111623 10 | H 4.729302 2.038755 -0.257656 11 | H 6.054161 -0.076139 -0.453984 12 | H 4.774812 -2.263385 -0.348276 13 | H 2.314499 -2.204213 -0.060418 -------------------------------------------------------------------------------- /qm7/4349.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 0.913242 0.096624 0.061729 4 | C 2.128088 0.107485 -0.031782 5 | C 2.925614 1.329526 -0.087056 6 | C 4.258415 1.278678 -0.189974 7 | O 4.962446 0.132825 -0.249973 8 | C 4.278006 -1.025441 -0.203078 9 | C 2.946272 -1.100111 -0.100873 10 | H 2.423776 2.287358 -0.043577 11 | H 4.909843 2.141776 -0.235807 12 | H 4.944010 -1.876761 -0.258661 13 | H 2.460797 -2.066769 -0.068339 -------------------------------------------------------------------------------- /qm7/4358.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.043084 -0.009111 0.562103 4 | C 2.199788 -0.063030 0.319558 5 | C 3.309033 0.909963 -0.028878 6 | O 4.238770 -0.178692 -0.106813 7 | C 3.263641 -1.184353 0.232123 8 | C 3.063297 -2.202855 -0.771139 9 | C 2.867001 -3.043487 -1.604337 10 | H 3.554871 1.631054 0.757950 11 | H 3.181693 1.430452 -0.983978 12 | H 3.475451 -1.634831 1.210522 13 | H 2.699060 -3.790201 -2.344512 -------------------------------------------------------------------------------- /qm7/4374.xyz: -------------------------------------------------------------------------------- 1 | 11 2 | charge = 0 3 | O 1.120410 0.168531 0.287480 4 | C 2.250638 0.048464 -0.028430 5 | O 3.111451 1.000886 -0.473202 6 | C 4.182356 0.039382 -0.663150 7 | C 3.295783 -1.080708 -0.098837 8 | C 2.997132 -2.222055 -0.925775 9 | C 2.747111 -3.163751 -1.625142 10 | H 5.055240 0.306402 -0.068940 11 | H 4.432552 -0.059400 -1.718172 12 | H 3.585022 -1.388396 0.909810 13 | H 2.519196 -4.000434 -2.242741 --------------------------------------------------------------------------------