REMARK Name = BDB008014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.571 -0.156 0.568 0.00 0.00 +0.195 C ENDROOT BRANCH 1 13 ATOM 2 C LIG 1 0.890 -0.180 -0.272 0.00 0.00 +0.143 A ATOM 3 N LIG 1 2.133 -0.592 0.205 0.00 0.00 -0.239 N ATOM 4 C LIG 1 3.367 -0.102 -0.298 0.00 0.00 +0.421 C ATOM 5 O LIG 1 3.400 0.880 -1.023 0.00 0.00 -0.223 OA ATOM 6 C LIG 1 1.911 -1.504 1.242 0.00 0.00 +0.062 A ATOM 7 C LIG 1 0.550 -1.435 1.575 0.00 0.00 +0.007 A ATOM 8 C LIG 1 0.085 -2.235 2.648 0.00 0.00 +0.012 A ATOM 9 C LIG 1 0.954 -3.070 3.354 0.00 0.00 +0.021 A ATOM 10 C LIG 1 2.290 -3.124 3.004 0.00 0.00 +0.043 A ATOM 11 CL LIG 1 3.358 -4.159 3.873 0.00 0.00 -0.083 Cl ATOM 12 C LIG 1 2.791 -2.349 1.956 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -0.093 -0.532 0.658 0.00 0.00 +0.022 A BRANCH 2 14 ATOM 14 C LIG 1 0.748 0.441 -1.570 0.00 0.00 +0.357 C ATOM 15 O LIG 1 1.225 -0.009 -2.602 0.00 0.00 -0.243 OA BRANCH 14 16 ATOM 16 O LIG 1 -0.025 1.551 -1.479 0.00 0.00 -0.460 OA BRANCH 16 18 ATOM 17 C LIG 1 0.953 3.224 -2.938 0.00 0.00 +0.048 C ATOM 18 C LIG 1 -0.213 2.281 -2.701 0.00 0.00 +0.229 C ENDBRANCH 16 18 ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 4 19 ATOM 19 O LIG 1 4.410 -0.826 0.162 0.00 0.00 -0.442 OA BRANCH 19 20 ATOM 20 C LIG 1 5.768 -0.481 -0.217 0.00 0.00 +0.107 C ATOM 21 C LIG 1 6.151 0.911 0.297 0.00 0.00 +0.055 C ATOM 22 C LIG 1 6.648 -1.525 0.488 0.00 0.00 +0.055 C ATOM 23 C LIG 1 5.971 -0.609 -1.730 0.00 0.00 +0.055 C ENDBRANCH 19 20 ENDBRANCH 4 19 ENDBRANCH 1 13 BRANCH 1 24 ATOM 24 N LIG 1 -1.882 1.115 1.264 0.00 0.00 -0.282 N ATOM 25 C LIG 1 -1.831 1.127 2.658 0.00 0.00 +0.214 C ATOM 26 O LIG 1 -1.364 0.201 3.319 0.00 0.00 -0.276 OA ATOM 27 C LIG 1 -2.361 2.338 3.391 0.00 0.00 +0.109 C BRANCH 24 28 ATOM 28 C LIG 1 -2.746 2.049 0.535 0.00 0.00 +0.144 C BRANCH 28 29 ATOM 29 C LIG 1 -2.264 3.484 0.487 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -0.906 3.827 0.571 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -0.500 5.160 0.485 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -1.444 6.168 0.304 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.795 5.844 0.206 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.202 4.511 0.291 0.00 0.00 +0.005 A ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 1 35 ATOM 35 C LIG 1 -2.611 -1.274 0.851 0.00 0.00 +0.238 C ATOM 36 N LIG 1 -2.280 -2.529 0.377 0.00 0.00 -0.309 N ATOM 37 H LIG 1 -1.411 -2.664 -0.121 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -3.714 -1.036 1.347 0.00 0.00 -0.273 OA BRANCH 36 39 ATOM 39 C LIG 1 -3.204 -3.638 0.414 0.00 0.00 +0.139 C BRANCH 39 40 ATOM 40 C LIG 1 -3.828 -3.845 -0.941 0.00 0.00 -0.030 A ATOM 41 C LIG 1 -3.262 -4.737 -1.863 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -3.831 -4.901 -3.127 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -4.963 -4.171 -3.484 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -5.528 -3.274 -2.580 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -4.961 -3.108 -1.315 0.00 0.00 +0.005 A ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 1 35 TORSDOF 12