21 atoms Coords 1 20.791625 5.228479 1069.913243 2 21.495150 6.643974 1068.962214 3 19.028228 4.980736 1069.444253 4 21.753684 3.695054 1069.540250 5 20.895102 5.593312 1071.711838 6 20.659347 7.877274 1069.179833 7 21.982567 6.593613 1071.944305 8 22.623477 3.915491 1068.328994 9 18.144094 5.410179 1070.580862 10 21.302470 8.758688 1069.165421 11 20.153920 7.813101 1070.143802 12 19.917335 7.957739 1068.385395 13 21.711055 7.540701 1071.476744 14 22.910857 6.226259 1071.507504 15 22.118883 6.742760 1073.015239 16 22.004155 4.221873 1067.486215 17 23.142126 2.987214 1068.079071 18 23.356952 4.693244 1068.542682 19 18.067794 6.497171 1070.590498 20 18.571209 5.067653 1071.523663 21 17.151523 4.977628 1070.453524 Types 1 4 2 3 3 3 4 3 5 3 6 1 7 1 8 1 9 1 10 2 11 2 12 2 13 2 14 2 15 2 16 2 17 2 18 2 19 2 20 2 21 2 Charges 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00000000 5 0.00000000 6 0.00000000 7 0.00000000 8 0.00000000 9 0.00000000 10 0.00000000 11 0.00000000 12 0.00000000 13 0.00000000 14 0.00000000 15 0.00000000 16 0.00000000 17 0.00000000 18 0.00000000 19 0.00000000 20 0.00000000 21 0.00000000