REMARK Name = BDB042813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -7.340 -2.518 0.940 0.00 0.00 -0.266 OA ATOM 2 C LIG 1 -6.269 -2.025 0.606 0.00 0.00 +0.273 A ATOM 3 C LIG 1 -4.994 -2.641 0.994 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -3.811 -2.013 0.618 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -2.569 -2.573 0.916 0.00 0.00 +0.040 A ATOM 6 N LIG 1 -1.367 -2.009 0.473 0.00 0.00 -0.339 N ATOM 7 H LIG 1 -1.059 -2.469 -0.386 0.00 0.00 +0.146 HD ATOM 8 C LIG 1 -1.383 -0.531 0.335 0.00 0.00 +0.087 C ATOM 9 C LIG 1 -2.571 -0.108 -0.591 0.00 0.00 +0.092 C ATOM 10 C LIG 1 -2.540 -3.810 1.565 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -3.727 -4.427 1.958 0.00 0.00 +0.126 A ATOM 12 F LIG 1 -3.675 -5.603 2.598 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.892 -0.775 -0.165 0.00 0.00 +0.080 A ATOM 14 N LIG 1 -5.029 -0.272 -0.555 0.00 0.00 -0.175 NA ATOM 15 C LIG 1 -4.960 -3.853 1.684 0.00 0.00 +0.052 A ATOM 16 N LIG 1 -6.179 -0.888 -0.161 0.00 0.00 -0.242 N ATOM 17 H LIG 1 -7.048 -0.448 -0.449 0.00 0.00 +0.192 HD ENDROOT BRANCH 9 18 ATOM 18 C LIG 1 -2.753 1.395 -0.788 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -3.146 2.283 0.231 0.00 0.00 +0.045 A ATOM 20 CL LIG 1 -3.450 1.768 1.853 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -3.302 3.649 -0.036 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.076 4.149 -1.317 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -2.696 3.286 -2.338 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.540 1.923 -2.079 0.00 0.00 +0.006 A ENDBRANCH 9 18 BRANCH 8 25 ATOM 25 C LIG 1 0.032 -0.086 -0.173 0.00 0.00 +0.013 C ATOM 26 C LIG 1 0.380 1.378 0.131 0.00 0.00 +0.021 C ATOM 27 C LIG 1 1.713 1.779 -0.521 0.00 0.00 +0.085 C ATOM 28 N LIG 1 2.684 0.675 -0.633 0.00 0.00 -0.299 NA ATOM 29 C LIG 1 2.542 -0.245 0.485 0.00 0.00 +0.085 C ATOM 30 C LIG 1 1.177 -0.949 0.428 0.00 0.00 +0.021 C BRANCH 28 31 ATOM 31 C LIG 1 4.032 1.183 -0.957 0.00 0.00 +0.057 C ATOM 32 C LIG 1 4.797 0.205 -1.875 0.00 0.00 +0.024 C ATOM 33 C LIG 1 5.572 -0.891 -1.154 0.00 0.00 +0.077 C ATOM 34 C LIG 1 6.446 -0.319 -0.055 0.00 0.00 +0.249 C ATOM 35 F LIG 1 7.056 -1.331 0.611 0.00 0.00 -0.206 F ATOM 36 F LIG 1 7.437 0.421 -0.620 0.00 0.00 -0.206 F ATOM 37 C LIG 1 5.688 0.548 0.931 0.00 0.00 +0.077 C ATOM 38 C LIG 1 4.902 1.652 0.228 0.00 0.00 +0.024 C ENDBRANCH 28 31 ENDBRANCH 8 25 TORSDOF 3