REMARK Name = BDB061368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.018 -1.036 0.023 0.00 0.00 +0.128 A ATOM 2 N LIG 1 -0.972 -1.566 -0.634 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 -0.021 -0.739 -1.074 0.00 0.00 +0.219 A ATOM 4 N LIG 1 -0.047 0.575 -0.891 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -1.055 1.112 -0.196 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -2.082 0.324 0.274 0.00 0.00 +0.087 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -4.914 -3.823 -0.873 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 -3.434 -3.953 -0.837 0.00 0.00 +0.103 C ATOM 9 C LIG 1 -2.769 -3.324 0.407 0.00 0.00 +0.122 C ATOM 10 N LIG 1 -3.052 -1.874 0.496 0.00 0.00 -0.313 N ATOM 11 C LIG 1 -4.377 -1.487 -0.050 0.00 0.00 +0.122 C ATOM 12 C LIG 1 -5.364 -2.678 -0.045 0.00 0.00 +0.103 C BRANCH 7 14 ATOM 13 C LIG 1 -7.085 -5.042 -0.676 0.00 0.00 +0.020 C ATOM 14 C LIG 1 -5.572 -5.078 -0.486 0.00 0.00 +0.081 C ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 3 15 ATOM 15 N LIG 1 1.044 -1.331 -1.729 0.00 0.00 -0.309 N ATOM 16 H LIG 1 1.027 -2.310 -1.470 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 2.355 -0.690 -1.722 0.00 0.00 +0.092 C ATOM 18 C LIG 1 2.893 -0.211 -0.366 0.00 0.00 +0.130 C ATOM 19 N LIG 1 3.857 0.842 -0.699 0.00 0.00 -0.296 N ATOM 20 C LIG 1 4.425 1.721 0.214 0.00 0.00 +0.249 C ATOM 21 O LIG 1 4.862 2.828 -0.099 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 3.725 1.232 -2.096 0.00 0.00 +0.110 C ATOM 23 C LIG 1 2.469 0.544 -2.615 0.00 0.00 +0.043 C BRANCH 20 24 ATOM 24 C LIG 1 4.539 1.302 1.628 0.00 0.00 +0.072 A ATOM 25 C LIG 1 4.168 2.187 2.642 0.00 0.00 +0.137 A ATOM 26 F LIG 1 3.689 3.407 2.358 0.00 0.00 -0.205 F ATOM 27 C LIG 1 4.293 1.828 3.982 0.00 0.00 +0.059 A ATOM 28 C LIG 1 4.818 0.581 4.309 0.00 0.00 +0.044 A ATOM 29 CL LIG 1 4.981 0.129 5.961 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 5.229 -0.301 3.308 0.00 0.00 +0.021 A ATOM 31 C LIG 1 5.099 0.063 1.965 0.00 0.00 +0.017 A ENDBRANCH 20 24 ENDBRANCH 15 17 ENDBRANCH 3 15 BRANCH 5 32 ATOM 32 N LIG 1 -1.060 2.495 0.096 0.00 0.00 -0.283 N ATOM 33 H LIG 1 -1.962 2.899 -0.114 0.00 0.00 +0.155 HD BRANCH 32 34 ATOM 34 C LIG 1 0.020 3.314 0.062 0.00 0.00 +0.146 A ATOM 35 N LIG 1 1.289 2.973 0.292 0.00 0.00 -0.158 NA ATOM 36 N LIG 1 1.990 4.101 0.112 0.00 0.00 -0.280 N ATOM 37 H LIG 1 3.005 4.055 0.200 0.00 0.00 +0.189 HD ATOM 38 C LIG 1 1.204 5.188 -0.155 0.00 0.00 +0.035 A ATOM 39 C LIG 1 1.772 6.538 -0.355 0.00 0.00 +0.065 C ATOM 40 C LIG 1 -0.086 4.705 -0.185 0.00 0.00 +0.068 A ENDBRANCH 32 34 ENDBRANCH 5 32 TORSDOF 7