REMARK Name = BDB002111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.206 -1.508 -0.758 0.00 0.00 +0.063 A ATOM 2 N LIG 1 -0.138 -1.142 -0.597 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -1.016 -2.133 -1.047 0.00 0.00 +0.179 A ATOM 4 N LIG 1 -2.306 -2.159 -1.062 0.00 0.00 -0.223 NA ATOM 5 C LIG 1 -2.922 -1.004 -0.542 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -2.168 0.083 -0.049 0.00 0.00 +0.031 A ATOM 7 C LIG 1 -2.853 1.214 0.460 0.00 0.00 -0.014 A ATOM 8 C LIG 1 -2.117 2.296 0.951 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -0.726 2.261 0.940 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -0.050 1.145 0.437 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -4.257 1.235 0.466 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -4.986 0.153 -0.025 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -4.318 -0.960 -0.526 0.00 0.00 +0.028 A ATOM 14 S LIG 1 -0.103 -3.525 -1.673 0.00 0.00 -0.057 S ATOM 15 C LIG 1 -0.745 0.038 -0.065 0.00 0.00 +0.059 A ATOM 16 C LIG 1 1.399 -2.724 -1.307 0.00 0.00 +0.075 A ENDROOT BRANCH 1 21 ATOM 17 CL LIG 1 6.044 1.683 0.695 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 4.649 0.768 0.278 0.00 0.00 +0.041 A ATOM 19 C LIG 1 4.085 -0.099 1.213 0.00 0.00 +0.020 A ATOM 20 C LIG 1 2.951 -0.841 0.876 0.00 0.00 +0.011 A ATOM 21 C LIG 1 2.372 -0.708 -0.394 0.00 0.00 -0.001 A ATOM 22 C LIG 1 2.955 0.157 -1.331 0.00 0.00 +0.011 A ATOM 23 C LIG 1 4.090 0.898 -0.992 0.00 0.00 +0.020 A ENDBRANCH 1 21 TORSDOF 1