REMARK Name = BDB008291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.413 0.087 0.119 0.00 0.00 +0.128 A ATOM 2 N LIG 1 0.933 1.333 -0.046 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.373 1.565 0.161 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -1.248 0.560 0.553 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -0.768 -0.743 0.702 0.00 0.00 +0.009 A ATOM 6 C LIG 1 0.592 -0.973 0.486 0.00 0.00 +0.054 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.658 -1.823 1.095 0.00 0.00 +0.104 A ATOM 8 C LIG 1 -2.171 -2.788 0.240 0.00 0.00 +0.113 A ATOM 9 C LIG 1 -2.987 -3.780 0.762 0.00 0.00 +0.119 A ATOM 10 C LIG 1 -3.332 -4.605 -0.336 0.00 0.00 +0.086 A ATOM 11 N LIG 1 -2.779 -4.164 -1.476 0.00 0.00 -0.174 NA ATOM 12 C LIG 1 -4.191 -5.812 -0.327 0.00 0.00 +0.070 C ATOM 13 N LIG 1 -3.326 -3.857 2.066 0.00 0.00 -0.191 NA ATOM 14 C LIG 1 -2.809 -2.880 2.816 0.00 0.00 +0.319 A ATOM 15 N LIG 1 -2.104 -3.052 -1.104 0.00 0.00 -0.263 N ATOM 16 C LIG 1 -1.423 -2.295 -2.129 0.00 0.00 +0.173 C ATOM 17 N LIG 1 -2.005 -1.881 2.403 0.00 0.00 -0.193 NA BRANCH 14 18 ATOM 18 O LIG 1 -3.172 -2.944 4.148 0.00 0.00 -0.466 OA ATOM 19 C LIG 1 -2.510 -1.982 4.959 0.00 0.00 +0.280 C ENDBRANCH 14 18 ENDBRANCH 5 7 BRANCH 1 21 ATOM 20 C LIG 1 3.773 0.661 -0.431 0.00 0.00 +0.235 C ATOM 21 N LIG 1 2.763 -0.213 -0.069 0.00 0.00 -0.269 N ATOM 22 H LIG 1 3.057 -1.183 -0.015 0.00 0.00 +0.156 HD ATOM 23 O LIG 1 3.679 1.860 -0.668 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 5.137 -0.085 -0.462 0.00 0.00 +0.137 C ATOM 25 C LIG 1 6.221 0.797 -1.080 0.00 0.00 +0.034 C BRANCH 24 27 ATOM 26 C LIG 1 6.032 -2.310 -0.985 0.00 0.00 +0.101 C ATOM 27 N LIG 1 4.937 -1.370 -1.190 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 4.864 -1.143 -2.186 0.00 0.00 +0.122 HD ENDBRANCH 24 27 ENDBRANCH 20 24 ENDBRANCH 1 21 BRANCH 3 29 ATOM 29 N LIG 1 -0.934 2.828 -0.039 0.00 0.00 -0.265 N ATOM 30 H LIG 1 -1.933 2.943 0.106 0.00 0.00 +0.157 HD ATOM 31 C LIG 1 -0.296 3.960 -0.495 0.00 0.00 +0.268 C ATOM 32 O LIG 1 0.891 4.121 -0.742 0.00 0.00 -0.268 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.253 5.097 -0.712 0.00 0.00 +0.126 A ATOM 34 N LIG 1 -2.556 4.858 -0.360 0.00 0.00 -0.249 NA ATOM 35 C LIG 1 -3.426 5.875 -0.580 0.00 0.00 +0.131 A ATOM 36 C LIG 1 -3.069 7.095 -1.139 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -4.238 8.325 -1.392 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -1.740 7.306 -1.491 0.00 0.00 +0.024 A ATOM 39 C LIG 1 -0.808 6.292 -1.275 0.00 0.00 +0.034 A ENDBRANCH 31 33 ENDBRANCH 3 29 TORSDOF 7