REMARK Name = BDB008028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.142 0.700 -0.197 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.469 -1.208 -0.898 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -1.165 -0.066 -0.148 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -2.346 0.247 0.623 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -3.276 -0.766 0.397 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -4.537 -0.804 1.008 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.866 0.242 1.871 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.980 1.286 2.107 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -6.405 0.242 2.644 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -2.724 1.301 1.487 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -2.719 -1.629 -0.508 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -3.180 -2.444 -0.892 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -0.703 -1.882 -1.927 0.00 0.00 +0.356 C ATOM 14 O LIG 1 0.405 -1.553 -2.327 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -1.432 -2.928 -2.414 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 0.089 -4.695 -3.087 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -0.869 -3.613 -3.543 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 -0.024 2.245 -0.281 0.00 0.00 +0.239 C ATOM 19 N LIG 1 0.967 2.961 0.371 0.00 0.00 -0.309 N ATOM 20 H LIG 1 1.744 2.423 0.739 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -0.914 2.785 -0.933 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 1.089 4.426 0.388 0.00 0.00 +0.026 C ATOM 23 C LIG 1 2.299 4.791 1.268 0.00 0.00 +0.031 C ATOM 24 C LIG 1 1.333 4.971 -1.028 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -0.162 5.077 0.999 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 1.049 0.262 0.890 0.00 0.00 -0.284 N ATOM 27 C LIG 1 0.756 0.471 2.223 0.00 0.00 +0.329 C ATOM 28 O LIG 1 1.459 0.128 3.165 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 2.272 -0.461 0.540 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 C LIG 1 2.141 -1.968 0.421 0.00 0.00 -0.012 A ATOM 31 C LIG 1 3.074 -2.713 -0.327 0.00 0.00 +0.047 A ATOM 32 CL LIG 1 4.381 -1.957 -1.172 0.00 0.00 -0.083 Cl ATOM 33 C LIG 1 2.994 -4.108 -0.402 0.00 0.00 +0.040 A ATOM 34 C LIG 1 1.985 -4.779 0.278 0.00 0.00 +0.042 A ATOM 35 CL LIG 1 1.875 -6.492 0.175 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 1.064 -4.072 1.043 0.00 0.00 +0.020 A ATOM 37 C LIG 1 1.150 -2.680 1.122 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9