REMARK Name = BDB031401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.513 -2.486 0.212 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -3.579 -1.144 -0.194 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -2.490 -0.324 0.058 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -2.371 1.113 -0.182 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.157 1.511 0.335 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.330 0.384 0.790 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -3.237 1.791 -0.703 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.327 -0.762 0.682 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -1.250 -2.078 1.115 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -2.335 -2.930 0.869 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.180 0.642 2.219 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.685 0.544 3.328 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.233 0.806 4.626 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.088 1.188 4.835 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 1.645 1.512 6.429 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 1.958 1.319 3.757 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.503 1.057 2.461 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 -6.008 -2.837 -0.352 0.00 0.00 +0.046 C ATOM 19 C LIG 1 -4.650 -3.477 -0.036 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -4.270 -4.448 -1.160 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 -4.842 -4.252 1.155 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -4.907 -3.622 1.894 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 0.714 0.263 -0.187 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 1.452 -0.954 -0.218 0.00 0.00 +0.167 C BRANCH 24 25 ATOM 25 C LIG 1 2.554 -0.825 -1.270 0.00 0.00 +0.020 C ATOM 26 C LIG 1 3.707 0.189 -1.001 0.00 0.00 +0.020 C ATOM 27 C LIG 1 4.524 -0.991 -0.419 0.00 0.00 +0.006 C ATOM 28 C LIG 1 3.619 -1.950 -1.216 0.00 0.00 +0.006 C BRANCH 26 29 ATOM 29 C LIG 1 4.283 0.846 -2.248 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 O LIG 1 5.356 1.693 -1.859 0.00 0.00 -0.395 OA ATOM 31 H LIG 1 5.648 2.160 -2.661 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 32 ATOM 32 C LIG 1 -0.718 2.894 0.321 0.00 0.00 +0.146 C BRANCH 32 33 ATOM 33 C LIG 1 0.223 3.241 -0.806 0.00 0.00 -0.030 A ATOM 34 C LIG 1 1.532 3.666 -0.535 0.00 0.00 +0.006 A ATOM 35 C LIG 1 2.393 4.020 -1.577 0.00 0.00 +0.020 A ATOM 36 C LIG 1 1.949 3.951 -2.895 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 3.016 4.373 -4.178 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 0.653 3.530 -3.183 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -0.208 3.178 -2.141 0.00 0.00 +0.006 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10