REMARK Name = BDB022376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.051 -2.167 -0.501 0.00 0.00 +0.042 A ATOM 2 C LIG 1 1.409 -1.555 -0.469 0.00 0.00 +0.021 A ATOM 3 C LIG 1 2.545 -2.355 -0.703 0.00 0.00 +0.054 A ATOM 4 C LIG 1 3.820 -1.770 -0.630 0.00 0.00 +0.028 A ATOM 5 C LIG 1 3.977 -0.409 -0.354 0.00 0.00 +0.025 A ATOM 6 C LIG 1 2.869 0.412 -0.167 0.00 0.00 +0.032 A ATOM 7 N LIG 1 2.384 -3.733 -1.038 0.00 0.00 -0.311 N ATOM 8 C LIG 1 3.547 -4.566 -1.301 0.00 0.00 +0.152 C ATOM 9 C LIG 1 1.131 -4.303 -1.178 0.00 0.00 +0.253 A ATOM 10 O LIG 1 0.925 -5.468 -1.515 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 1.597 -0.176 -0.228 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -0.035 -3.450 -0.876 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -1.036 -1.381 -0.151 0.00 0.00 -0.335 N ATOM 14 H LIG 1 -0.833 -0.596 0.466 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 -2.630 -2.569 1.298 0.00 0.00 +0.034 C ATOM 16 C LIG 1 -2.437 -1.774 0.006 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 -3.289 -0.506 0.064 0.00 0.00 +0.062 A ATOM 18 N LIG 1 -2.838 0.516 0.845 0.00 0.00 -0.257 NA ATOM 19 C LIG 1 -3.600 1.633 0.898 0.00 0.00 +0.119 A ATOM 20 C LIG 1 -4.805 1.806 0.215 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.254 0.737 -0.583 0.00 0.00 -0.015 A ATOM 22 C LIG 1 -6.462 0.871 -1.287 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -7.212 2.047 -1.198 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -6.765 3.102 -0.407 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -5.567 2.985 0.298 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -4.481 -0.430 -0.654 0.00 0.00 +0.033 A ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 27 ATOM 27 N LIG 1 2.969 1.785 0.130 0.00 0.00 -0.313 N ATOM 28 H LIG 1 2.158 2.315 -0.183 0.00 0.00 +0.152 HD BRANCH 27 29 ATOM 29 C LIG 1 3.993 2.540 0.747 0.00 0.00 +0.053 A ATOM 30 C LIG 1 4.194 3.897 0.429 0.00 0.00 +0.110 A ATOM 31 C LIG 1 5.247 4.564 1.042 0.00 0.00 +0.148 A ATOM 32 CL LIG 1 5.610 6.223 0.749 0.00 0.00 -0.061 Cl ATOM 33 N LIG 1 6.100 3.998 1.926 0.00 0.00 -0.242 NA ATOM 34 C LIG 1 5.893 2.702 2.217 0.00 0.00 +0.114 A ATOM 35 C LIG 1 4.875 1.946 1.659 0.00 0.00 +0.044 A BRANCH 30 36 ATOM 36 C LIG 1 3.341 4.573 -0.496 0.00 0.00 +0.104 C ATOM 37 N LIG 1 2.610 5.085 -1.238 0.00 0.00 -0.191 NA ENDBRANCH 30 36 ENDBRANCH 27 29 ENDBRANCH 6 27 TORSDOF 6