REMARK Name = BDB014115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.370 -0.484 0.335 0.00 0.00 -0.253 N ATOM 2 C LIG 1 -0.515 0.253 1.308 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -1.647 -0.682 1.353 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -1.498 -1.767 0.550 0.00 0.00 +0.083 A ATOM 5 C LIG 1 -2.657 -2.507 0.718 0.00 0.00 +0.079 A ATOM 6 N LIG 1 -3.495 -1.918 1.591 0.00 0.00 -0.175 NA ATOM 7 N LIG 1 -2.846 -0.783 1.962 0.00 0.00 -0.268 N ATOM 8 C LIG 1 -3.470 0.131 2.884 0.00 0.00 +0.172 C ATOM 9 C LIG 1 -0.240 -1.700 -0.119 0.00 0.00 +0.255 C ATOM 10 O LIG 1 0.188 -2.547 -0.885 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 18 ATOM 11 C LIG 1 4.133 2.644 1.214 0.00 0.00 +0.047 C ATOM 12 C LIG 1 3.538 1.516 0.411 0.00 0.00 -0.004 A ATOM 13 C LIG 1 4.240 0.902 -0.673 0.00 0.00 +0.164 A ATOM 14 N LIG 1 3.618 -0.124 -1.358 0.00 0.00 -0.282 N ATOM 15 C LIG 1 4.520 -0.500 -2.329 0.00 0.00 +0.169 A ATOM 16 N LIG 1 5.612 0.234 -2.221 0.00 0.00 -0.131 NA ATOM 17 C LIG 1 2.350 -0.601 -1.043 0.00 0.00 +0.118 A ATOM 18 C LIG 1 1.648 -0.056 -0.027 0.00 0.00 +0.055 A ATOM 19 N LIG 1 5.434 1.115 -1.182 0.00 0.00 -0.129 NA ATOM 20 C LIG 1 2.302 1.042 0.704 0.00 0.00 +0.032 A BRANCH 15 21 ATOM 21 C LIG 1 4.276 -1.575 -3.313 0.00 0.00 +0.289 C ATOM 22 F LIG 1 3.068 -1.417 -3.925 0.00 0.00 -0.241 F ENDBRANCH 15 21 ENDBRANCH 1 18 BRANCH 2 23 ATOM 23 C LIG 1 -0.929 1.640 0.849 0.00 0.00 -0.021 A ATOM 24 C LIG 1 -1.330 1.895 -0.475 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -1.722 3.177 -0.868 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.724 4.216 0.059 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -2.208 5.794 -0.424 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -1.339 3.983 1.377 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -0.947 2.702 1.772 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 5 30 ATOM 30 C LIG 1 -2.966 -3.850 0.013 0.00 0.00 +0.040 C ATOM 31 C LIG 1 -3.118 -3.876 -1.486 0.00 0.00 +0.010 C ATOM 32 C LIG 1 -4.322 -4.061 -0.611 0.00 0.00 +0.010 C ENDBRANCH 5 30 TORSDOF 4