REMARK Name = BDB040393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.592 1.550 -0.234 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.227 1.947 0.944 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -2.488 1.437 1.287 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 -3.175 2.049 2.755 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -3.153 0.497 0.470 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.501 0.117 -0.724 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 -3.192 -0.989 -1.864 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 -1.243 0.633 -1.063 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.516 -0.063 0.874 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -4.567 -1.589 0.892 0.00 0.00 +0.227 C ATOM 11 O LIG 1 -3.628 -2.289 1.267 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -5.766 -2.164 0.545 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -5.792 -3.174 0.576 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 -6.981 -1.544 0.398 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -8.015 -2.196 0.287 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -6.983 -0.037 0.477 0.00 0.00 +0.097 C ATOM 17 C LIG 1 -5.648 0.540 0.035 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 0.778 2.062 -0.590 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 2.336 0.248 -1.224 0.00 0.00 +0.223 C ATOM 20 N LIG 1 1.780 1.074 -0.268 0.00 0.00 -0.310 N ATOM 21 H LIG 1 2.018 0.933 0.705 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 2.066 0.355 -2.418 0.00 0.00 -0.275 OA BRANCH 19 24 ATOM 23 C LIG 1 2.421 -1.819 0.147 0.00 0.00 +0.025 C ATOM 24 C LIG 1 3.295 -0.838 -0.668 0.00 0.00 +0.066 C ATOM 25 C LIG 1 3.907 -1.634 -1.841 0.00 0.00 +0.025 C BRANCH 24 26 ATOM 26 C LIG 1 4.441 -0.197 0.136 0.00 0.00 -0.030 A ATOM 27 C LIG 1 4.796 -0.621 1.426 0.00 0.00 +0.043 A ATOM 28 C LIG 1 5.844 -0.007 2.110 0.00 0.00 +0.124 A ATOM 29 F LIG 1 6.158 -0.428 3.342 0.00 0.00 -0.205 F ATOM 30 C LIG 1 6.567 1.031 1.539 0.00 0.00 +0.038 A ATOM 31 C LIG 1 6.241 1.462 0.259 0.00 0.00 +0.003 A ATOM 32 C LIG 1 5.191 0.853 -0.436 0.00 0.00 +0.005 A ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5