REMARK Name = BDB052736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.631 0.739 0.858 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -0.221 1.739 1.835 0.00 0.00 +0.178 A ATOM 3 N LIG 1 1.100 2.066 1.955 0.00 0.00 -0.302 N ATOM 4 C LIG 1 1.186 3.011 2.940 0.00 0.00 +0.112 A ATOM 5 C LIG 1 -0.112 3.206 3.365 0.00 0.00 +0.131 A ATOM 6 C LIG 1 2.048 1.463 1.160 0.00 0.00 +0.121 A ATOM 7 C LIG 1 1.633 0.547 0.260 0.00 0.00 +0.091 A ATOM 8 N LIG 1 -0.990 2.407 2.671 0.00 0.00 -0.233 NA ATOM 9 N LIG 1 0.299 0.180 0.119 0.00 0.00 -0.227 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 2.615 -0.147 -0.601 0.00 0.00 +0.020 A ATOM 11 C LIG 1 3.701 0.500 -1.190 0.00 0.00 +0.120 A ATOM 12 N LIG 1 4.622 -0.099 -1.985 0.00 0.00 -0.263 NA ATOM 13 C LIG 1 4.444 -1.415 -2.226 0.00 0.00 +0.111 A ATOM 14 C LIG 1 3.393 -2.155 -1.712 0.00 0.00 +0.020 A ATOM 15 C LIG 1 2.469 -1.508 -0.893 0.00 0.00 +0.013 A ENDBRANCH 7 10 BRANCH 1 16 ATOM 16 N LIG 1 -1.975 0.431 0.781 0.00 0.00 -0.296 N ATOM 17 H LIG 1 -2.546 0.949 1.442 0.00 0.00 +0.154 HD BRANCH 16 22 ATOM 18 CL LIG 1 -5.156 -3.071 -2.816 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.221 -2.055 -1.790 0.00 0.00 +0.041 A ATOM 20 C LIG 1 -2.875 -1.842 -2.063 0.00 0.00 +0.022 A ATOM 21 C LIG 1 -2.113 -1.016 -1.226 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -2.683 -0.385 -0.114 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -4.045 -0.625 0.143 0.00 0.00 +0.025 A ATOM 24 C LIG 1 -4.812 -1.449 -0.688 0.00 0.00 +0.022 A ENDBRANCH 16 22 ENDBRANCH 1 16 TORSDOF 3