REMARK Name = BDB032529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.798 2.280 1.650 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.065 1.492 0.703 0.00 0.00 -0.041 A ATOM 3 C LIG 1 0.430 0.981 -0.512 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -0.451 0.221 -1.293 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -0.028 -0.415 -2.587 0.00 0.00 +0.066 C ATOM 6 N LIG 1 -1.746 -0.001 -0.948 0.00 0.00 -0.237 NA ATOM 7 C LIG 1 -2.229 0.518 0.197 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -1.403 1.252 1.043 0.00 0.00 +0.047 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 -3.572 0.283 0.552 0.00 0.00 -0.306 N ATOM 10 C LIG 1 -4.335 1.546 0.710 0.00 0.00 +0.182 C ATOM 11 C LIG 1 -5.811 1.338 0.809 0.00 0.00 +0.151 A ATOM 12 N LIG 1 -6.762 2.203 1.082 0.00 0.00 -0.132 NA ATOM 13 N LIG 1 -7.964 1.530 1.042 0.00 0.00 -0.125 NA ATOM 14 C LIG 1 -7.726 0.264 0.743 0.00 0.00 +0.238 A ATOM 15 N LIG 1 -6.377 0.115 0.576 0.00 0.00 -0.305 N ATOM 16 C LIG 1 -5.612 -1.071 0.256 0.00 0.00 +0.144 C ATOM 17 C LIG 1 -4.239 -0.704 -0.322 0.00 0.00 +0.128 C BRANCH 14 18 ATOM 18 C LIG 1 -8.692 -0.849 0.596 0.00 0.00 +0.452 C ATOM 19 F LIG 1 -8.335 -1.921 1.355 0.00 0.00 -0.163 F ATOM 20 F LIG 1 -9.959 -0.522 0.949 0.00 0.00 -0.163 F ATOM 21 F LIG 1 -8.740 -1.298 -0.687 0.00 0.00 -0.163 F ENDBRANCH 14 18 ENDBRANCH 7 9 BRANCH 3 22 ATOM 22 C LIG 1 1.869 1.196 -0.927 0.00 0.00 +0.139 C BRANCH 22 23 ATOM 23 N LIG 1 2.718 0.232 -0.242 0.00 0.00 -0.339 N ATOM 24 H LIG 1 2.284 -0.686 -0.194 0.00 0.00 +0.146 HD BRANCH 23 25 ATOM 25 C LIG 1 4.092 0.134 -0.534 0.00 0.00 +0.035 A ATOM 26 C LIG 1 4.866 -0.931 0.029 0.00 0.00 +0.008 A ATOM 27 C LIG 1 6.253 -1.029 -0.252 0.00 0.00 +0.023 A ATOM 28 C LIG 1 6.976 -2.118 0.300 0.00 0.00 +0.124 A ATOM 29 N LIG 1 6.419 -3.051 1.089 0.00 0.00 -0.240 NA ATOM 30 C LIG 1 5.112 -2.926 1.370 0.00 0.00 +0.113 A ATOM 31 C LIG 1 6.853 -0.035 -1.056 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.117 1.034 -1.550 0.00 0.00 +0.003 A ATOM 33 C LIG 1 4.314 -1.910 0.878 0.00 0.00 +0.030 A ATOM 34 C LIG 1 4.755 1.122 -1.279 0.00 0.00 +0.023 A BRANCH 28 35 ATOM 35 N LIG 1 8.350 -2.283 0.058 0.00 0.00 -0.343 N ATOM 36 H LIG 1 8.849 -1.472 0.409 0.00 0.00 +0.144 HD ATOM 37 H LIG 1 8.507 -2.361 -0.941 0.00 0.00 +0.144 HD ENDBRANCH 28 35 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 6