REMARK Name = BDB007442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.937 -0.535 -1.250 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.189 -0.333 0.276 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.640 -0.659 0.617 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -4.254 0.474 1.154 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.573 0.494 1.563 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -6.303 -0.686 1.414 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -5.704 -1.832 0.867 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -6.411 -2.961 0.715 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -7.954 -0.717 1.903 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -3.352 1.520 1.213 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.534 2.435 1.601 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.367 -1.829 0.460 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.094 1.139 0.770 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.106 1.855 0.806 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.105 -1.188 0.972 0.00 0.00 +0.066 C ATOM 16 C LIG 1 -0.831 -2.297 -0.052 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.927 -1.599 -1.361 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -1.167 -2.270 -2.092 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -1.413 -1.591 2.408 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -1.937 -2.843 2.762 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -2.229 -3.139 4.096 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -2.892 -4.676 4.501 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -1.998 -2.203 5.100 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.466 -0.961 4.768 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.176 -0.659 3.436 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 0.589 -2.866 0.139 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.501 -2.398 -0.786 0.00 0.00 -0.313 N ATOM 28 H LIG 1 1.135 -1.619 -1.333 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 0.885 -3.611 1.068 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 2.913 -2.327 -0.464 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 3.209 -1.071 0.385 0.00 0.00 +0.103 C BRANCH 31 32 ATOM 32 N LIG 1 2.625 0.151 -0.214 0.00 0.00 -0.298 NA ATOM 33 C LIG 1 2.484 1.239 0.773 0.00 0.00 +0.103 C ATOM 34 C LIG 1 3.810 1.889 1.209 0.00 0.00 +0.123 C ATOM 35 N LIG 1 4.654 2.280 0.075 0.00 0.00 -0.297 N ATOM 36 C LIG 1 5.680 3.210 0.185 0.00 0.00 +0.241 C ATOM 37 O LIG 1 6.561 3.340 -0.670 0.00 0.00 -0.273 OA ATOM 38 C LIG 1 4.747 1.306 -1.016 0.00 0.00 +0.123 C ATOM 39 C LIG 1 3.395 0.658 -1.369 0.00 0.00 +0.103 C BRANCH 36 40 ATOM 40 C LIG 1 5.691 4.125 1.416 0.00 0.00 +0.251 C BRANCH 40 41 ATOM 41 O LIG 1 6.801 5.014 1.407 0.00 0.00 -0.386 OA ATOM 42 H LIG 1 7.239 4.881 0.539 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 43 ATOM 43 C LIG 1 -1.483 0.724 -2.021 0.00 0.00 +0.026 C BRANCH 43 45 ATOM 44 C LIG 1 -0.065 -0.162 -3.980 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -1.312 0.639 -3.569 0.00 0.00 -0.036 C ATOM 46 C LIG 1 -2.552 0.033 -4.244 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -1.130 2.081 -4.094 0.00 0.00 +0.010 C ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 9