REMARK Name = BDB011767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.805 -0.044 -0.793 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.200 -0.978 -0.149 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.003 -2.199 -0.165 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.284 -0.395 0.498 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.476 1.031 0.610 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.464 2.001 0.869 0.00 0.00 +0.059 A ATOM 7 C LIG 1 0.867 3.358 0.985 0.00 0.00 +0.045 A ATOM 8 C LIG 1 2.195 3.761 0.840 0.00 0.00 +0.043 A ATOM 9 C LIG 1 3.165 2.830 0.551 0.00 0.00 +0.022 A ATOM 10 CL LIG 1 2.615 5.423 0.977 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -0.962 1.755 0.963 0.00 0.00 -0.263 N ATOM 12 C LIG 1 -1.765 2.577 1.786 0.00 0.00 +0.251 C ATOM 13 O LIG 1 -1.352 3.217 2.751 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 2.800 1.488 0.433 0.00 0.00 +0.027 A ATOM 15 C LIG 1 -1.543 0.533 0.410 0.00 0.00 +0.145 C ENDROOT BRANCH 12 16 ATOM 16 C LIG 1 -3.210 2.717 1.466 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -3.629 2.991 0.157 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -4.991 3.134 -0.128 0.00 0.00 +0.019 A ATOM 19 C LIG 1 -5.936 3.027 0.899 0.00 0.00 +0.052 A ATOM 20 C LIG 1 -5.511 2.788 2.214 0.00 0.00 +0.019 A ATOM 21 C LIG 1 -4.149 2.645 2.499 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 C LIG 1 -7.335 3.148 0.613 0.00 0.00 +0.099 C ATOM 23 N LIG 1 -8.473 3.232 0.398 0.00 0.00 -0.191 NA ENDBRANCH 19 22 ENDBRANCH 12 16 BRANCH 1 25 ATOM 24 C LIG 1 -2.642 -0.259 -2.465 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -1.676 -0.829 -1.661 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -1.793 -1.823 -1.455 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -2.773 0.956 -2.590 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -3.496 -1.319 -3.202 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -4.717 -0.677 -3.858 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -4.091 -3.658 -2.832 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -3.876 -2.356 -2.216 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -4.727 -2.065 -1.732 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 33 ATOM 33 C LIG 1 2.057 -1.280 1.411 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 3.563 -1.422 1.202 0.00 0.00 +0.020 A ATOM 35 C LIG 1 4.116 -2.024 0.020 0.00 0.00 -0.009 A ATOM 36 C LIG 1 5.529 -2.090 -0.143 0.00 0.00 -0.003 A ATOM 37 C LIG 1 6.064 -2.665 -1.330 0.00 0.00 +0.026 A ATOM 38 C LIG 1 5.238 -3.172 -2.337 0.00 0.00 +0.016 A ATOM 39 C LIG 1 3.865 -3.128 -2.175 0.00 0.00 +0.002 A ATOM 40 BR LIG 1 7.941 -2.815 -1.650 0.00 0.00 -0.050 Br ATOM 41 C LIG 1 6.339 -1.581 0.895 0.00 0.00 +0.013 A ATOM 42 C LIG 1 5.801 -1.036 2.064 0.00 0.00 +0.046 A ATOM 43 C LIG 1 3.322 -2.572 -1.016 0.00 0.00 +0.009 A ATOM 44 C LIG 1 4.425 -0.963 2.231 0.00 0.00 +0.125 A BRANCH 44 45 ATOM 45 O LIG 1 3.832 -0.417 3.343 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 4.623 -0.323 4.526 0.00 0.00 +0.277 C ENDBRANCH 44 45 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8