REMARK Name = BDB027212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.165 -1.100 -0.591 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.050 -0.749 -1.196 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.219 -1.446 -0.838 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.165 -2.483 0.091 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -0.992 -2.864 0.648 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 0.121 -2.174 0.302 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.357 -3.239 0.524 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -3.254 -4.599 0.873 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -4.374 -5.325 1.282 0.00 0.00 +0.042 A ATOM 10 CL LIG 1 -4.211 -6.989 1.693 0.00 0.00 -0.084 Cl ATOM 11 C LIG 1 -5.622 -4.716 1.359 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -5.750 -3.369 1.029 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -4.628 -2.640 0.619 0.00 0.00 +0.010 A ENDBRANCH 4 7 BRANCH 1 16 ATOM 14 C LIG 1 3.487 0.652 -0.108 0.00 0.00 +0.056 C ATOM 15 C LIG 1 2.051 0.177 0.258 0.00 0.00 +0.129 C ATOM 16 N LIG 1 1.340 -0.405 -0.907 0.00 0.00 -0.327 N ATOM 17 C LIG 1 2.182 -1.075 -1.918 0.00 0.00 +0.105 C ATOM 18 C LIG 1 3.465 -1.630 -1.308 0.00 0.00 +0.021 C ATOM 19 C LIG 1 4.308 -0.567 -0.593 0.00 0.00 +0.027 C BRANCH 14 20 ATOM 20 N LIG 1 3.478 1.661 -1.206 0.00 0.00 -0.322 NA ATOM 21 H LIG 1 4.435 2.023 -1.277 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 2.924 2.464 -0.907 0.00 0.00 +0.119 HD ENDBRANCH 14 20 BRANCH 14 23 ATOM 23 C LIG 1 4.147 1.292 1.143 0.00 0.00 +0.182 C BRANCH 23 25 ATOM 24 C LIG 1 6.105 2.353 1.930 0.00 0.00 +0.194 C ATOM 25 O LIG 1 5.462 1.756 0.811 0.00 0.00 -0.381 OA ENDBRANCH 23 25 ENDBRANCH 14 23 ENDBRANCH 1 16 BRANCH 2 26 ATOM 26 C LIG 1 -1.146 0.376 -2.197 0.00 0.00 +0.161 C BRANCH 26 27 ATOM 27 N LIG 1 -1.180 1.673 -1.552 0.00 0.00 -0.310 N ATOM 28 C LIG 1 -2.257 2.248 -0.936 0.00 0.00 +0.166 A ATOM 29 C LIG 1 -1.799 3.488 -0.517 0.00 0.00 +0.147 A ATOM 30 C LIG 1 -2.719 4.300 0.169 0.00 0.00 +0.147 A ATOM 31 N LIG 1 -3.965 3.822 0.389 0.00 0.00 -0.219 NA ATOM 32 C LIG 1 -4.274 2.597 -0.089 0.00 0.00 +0.225 A ATOM 33 N LIG 1 -0.476 3.675 -0.871 0.00 0.00 -0.231 NA ATOM 34 N LIG 1 -3.488 1.735 -0.767 0.00 0.00 -0.216 NA ATOM 35 C LIG 1 -0.149 2.574 -1.515 0.00 0.00 +0.202 A BRANCH 30 36 ATOM 36 N LIG 1 -2.408 5.566 0.648 0.00 0.00 -0.341 N ATOM 37 H LIG 1 -3.016 5.847 1.405 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 -1.412 5.723 0.752 0.00 0.00 +0.144 HD ENDBRANCH 30 36 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 8