REMARK Name = BDB017335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.868 0.249 -1.420 0.00 0.00 +0.143 A ATOM 2 C LIG 1 1.136 1.609 -1.330 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 2.656 2.301 -1.738 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 0.105 2.402 -0.887 0.00 0.00 +0.137 A ATOM 5 N LIG 1 -1.105 1.924 -0.540 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -1.286 0.599 -0.635 0.00 0.00 +0.221 A ATOM 7 N LIG 1 -0.333 -0.250 -1.058 0.00 0.00 -0.198 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.889 -0.636 -1.815 0.00 0.00 -0.325 N ATOM 9 H LIG 1 2.391 -0.248 -2.612 0.00 0.00 +0.148 HD BRANCH 8 17 ATOM 10 O LIG 1 6.628 -0.329 -1.620 0.00 0.00 -0.253 OA ATOM 11 C LIG 1 5.682 -0.429 -0.843 0.00 0.00 +0.302 C ATOM 12 N LIG 1 4.791 -1.479 -0.892 0.00 0.00 -0.285 N ATOM 13 C LIG 1 4.970 -2.535 -1.858 0.00 0.00 +0.113 C ATOM 14 C LIG 1 3.660 -3.308 -1.828 0.00 0.00 +0.013 C ATOM 15 C LIG 1 3.092 -3.081 -0.415 0.00 0.00 +0.013 C ATOM 16 C LIG 1 1.607 -2.784 -0.632 0.00 0.00 +0.027 C ATOM 17 C LIG 1 1.538 -2.047 -1.971 0.00 0.00 +0.072 C ATOM 18 C LIG 1 2.599 -2.773 -2.807 0.00 0.00 +0.027 C ATOM 19 C LIG 1 3.882 -1.898 0.160 0.00 0.00 +0.113 C ATOM 20 N LIG 1 5.420 0.492 0.146 0.00 0.00 -0.296 N ATOM 21 H LIG 1 4.437 0.597 0.351 0.00 0.00 +0.151 HD BRANCH 20 22 ATOM 22 C LIG 1 6.220 1.669 0.298 0.00 0.00 +0.075 C ATOM 23 C LIG 1 6.018 2.577 1.481 0.00 0.00 +0.024 C ATOM 24 C LIG 1 7.262 1.745 1.378 0.00 0.00 +0.024 C ENDBRANCH 20 22 ENDBRANCH 8 17 ENDBRANCH 1 8 BRANCH 6 25 ATOM 25 N LIG 1 -2.501 0.006 -0.290 0.00 0.00 -0.281 N ATOM 26 H LIG 1 -2.412 -0.991 -0.438 0.00 0.00 +0.155 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.648 0.545 0.162 0.00 0.00 +0.071 A ATOM 28 C LIG 1 -4.779 -0.173 0.462 0.00 0.00 +0.132 A ATOM 29 N LIG 1 -5.707 0.740 0.883 0.00 0.00 -0.265 N ATOM 30 N LIG 1 -5.247 2.009 0.875 0.00 0.00 -0.177 NA ATOM 31 C LIG 1 -3.990 1.885 0.433 0.00 0.00 +0.157 A BRANCH 29 32 ATOM 32 C LIG 1 -7.064 0.454 1.305 0.00 0.00 +0.122 C ATOM 33 C LIG 1 -7.319 0.810 2.772 0.00 0.00 +0.107 C ATOM 34 N LIG 1 -8.715 1.266 2.799 0.00 0.00 -0.314 NA ATOM 35 H LIG 1 -8.877 1.854 3.616 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 -8.846 2.059 1.574 0.00 0.00 +0.083 C ATOM 37 C LIG 1 -8.138 1.218 0.524 0.00 0.00 +0.043 C ENDBRANCH 29 32 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 6