REMARK Name = BDB008056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.658 -0.296 -0.499 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.542 0.950 0.127 0.00 0.00 +0.131 A ATOM 3 C LIG 1 0.853 -0.089 -0.508 0.00 0.00 +0.021 A ATOM 4 C LIG 1 1.856 -0.918 -1.140 0.00 0.00 +0.006 A ATOM 5 C LIG 1 3.103 -0.364 -0.860 0.00 0.00 +0.049 A ATOM 6 C LIG 1 4.311 -0.924 -1.299 0.00 0.00 +0.046 A ATOM 7 C LIG 1 4.240 -2.091 -2.062 0.00 0.00 +0.043 A ATOM 8 C LIG 1 3.017 -2.667 -2.384 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 5.697 -2.820 -2.623 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 1.824 -2.088 -1.933 0.00 0.00 +0.012 A ATOM 11 N LIG 1 2.881 0.776 -0.136 0.00 0.00 -0.349 N ATOM 12 H LIG 1 3.603 1.407 0.186 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 1.044 2.044 0.930 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -0.092 2.155 1.366 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 2.052 2.935 1.157 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 2.862 4.990 2.067 0.00 0.00 +0.048 C ATOM 17 C LIG 1 1.657 4.082 1.920 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -1.127 -1.781 -0.508 0.00 0.00 +0.239 C ATOM 19 N LIG 1 -0.540 -2.576 0.467 0.00 0.00 -0.309 N ATOM 20 H LIG 1 0.318 -2.223 0.875 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -2.022 -2.189 -1.249 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 -0.838 -4.000 0.687 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -2.322 -4.209 1.031 0.00 0.00 +0.031 C ATOM 24 C LIG 1 0.002 -4.477 1.887 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -0.457 -4.843 -0.539 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 -1.345 0.531 -1.509 0.00 0.00 -0.284 N ATOM 27 C LIG 1 -1.006 0.449 -2.849 0.00 0.00 +0.329 C ATOM 28 O LIG 1 -0.111 -0.214 -3.351 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 -2.701 0.976 -1.197 0.00 0.00 +0.149 C BRANCH 29 30 ATOM 30 C LIG 1 -2.744 2.213 -0.352 0.00 0.00 +0.043 A ATOM 31 C LIG 1 -2.264 3.433 -0.832 0.00 0.00 +0.166 A ATOM 32 F LIG 1 -1.763 3.509 -2.074 0.00 0.00 -0.202 F ATOM 33 C LIG 1 -2.309 4.581 -0.043 0.00 0.00 +0.159 A ATOM 34 F LIG 1 -1.836 5.742 -0.517 0.00 0.00 -0.202 F ATOM 35 C LIG 1 -2.846 4.540 1.239 0.00 0.00 +0.044 A ATOM 36 C LIG 1 -3.340 3.333 1.732 0.00 0.00 +0.041 A ATOM 37 C LIG 1 -3.283 2.187 0.937 0.00 0.00 +0.131 A ATOM 38 F LIG 1 -3.763 1.039 1.435 0.00 0.00 -0.205 F ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9