REMARK Name = BDB027362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.203 -0.646 1.227 0.00 0.00 +0.074 A ATOM 2 N LIG 1 1.499 -1.793 1.126 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.159 -1.687 0.962 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.577 -0.496 0.867 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.164 0.691 0.962 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.565 0.592 1.151 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.465 -1.143 1.730 0.00 0.00 +0.123 A ATOM 8 C LIG 1 5.815 -0.064 2.320 0.00 0.00 +0.084 A ATOM 9 C LIG 1 4.435 0.092 2.159 0.00 0.00 +0.136 A ATOM 10 F LIG 1 3.861 1.140 2.773 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.658 -0.804 1.409 0.00 0.00 +0.036 A ATOM 12 C LIG 1 4.337 -1.892 0.831 0.00 0.00 +0.016 A ATOM 13 C LIG 1 5.718 -2.057 0.988 0.00 0.00 +0.046 A BRANCH 7 15 ATOM 14 C LIG 1 8.608 -0.504 2.538 0.00 0.00 +0.277 C ATOM 15 O LIG 1 7.802 -1.418 1.804 0.00 0.00 -0.495 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -1.964 -0.615 0.718 0.00 0.00 -0.326 N ATOM 17 C LIG 1 -2.523 -0.171 -0.582 0.00 0.00 +0.133 C ATOM 18 C LIG 1 -3.998 -0.659 -0.791 0.00 0.00 +0.075 C ATOM 19 C LIG 1 -4.823 -0.319 0.479 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -4.159 -0.823 1.762 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -2.747 -0.261 1.905 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 C LIG 1 -4.167 -2.153 -1.130 0.00 0.00 +0.064 A ATOM 23 N LIG 1 -5.402 -2.509 -1.591 0.00 0.00 -0.238 NA ATOM 24 C LIG 1 -5.606 -3.803 -1.911 0.00 0.00 +0.130 A ATOM 25 CL LIG 1 -7.186 -4.156 -2.474 0.00 0.00 -0.062 Cl ATOM 26 C LIG 1 -4.649 -4.792 -1.814 0.00 0.00 +0.040 A ATOM 27 C LIG 1 -3.392 -4.425 -1.355 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -3.146 -3.095 -1.012 0.00 0.00 +0.025 A ENDBRANCH 18 22 BRANCH 18 29 ATOM 29 N LIG 1 -4.602 0.135 -1.905 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 -5.549 -0.242 -2.030 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 -4.126 -0.124 -2.769 0.00 0.00 +0.119 HD ENDBRANCH 18 29 ENDBRANCH 4 16 BRANCH 5 32 ATOM 32 C LIG 1 -0.449 2.073 0.961 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 0.196 2.985 0.028 0.00 0.00 -0.310 N ATOM 34 C LIG 1 0.093 2.966 -1.336 0.00 0.00 +0.166 A ATOM 35 C LIG 1 0.863 4.037 -1.762 0.00 0.00 +0.147 A ATOM 36 C LIG 1 0.942 4.245 -3.150 0.00 0.00 +0.147 A ATOM 37 N LIG 1 0.255 3.416 -3.967 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -0.456 2.411 -3.410 0.00 0.00 +0.225 A ATOM 39 N LIG 1 1.400 4.717 -0.686 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -0.596 2.107 -2.104 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 0.973 4.061 0.371 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 1.674 5.276 -3.724 0.00 0.00 -0.341 N ATOM 43 H LIG 1 1.867 6.038 -3.083 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 1.340 5.510 -4.649 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8