REMARK Name = BDB035780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.380 0.120 -1.335 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.172 0.457 -1.958 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.066 1.155 -2.927 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.898 -0.206 -1.205 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.262 -0.177 -1.432 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.111 -0.892 -0.564 0.00 0.00 -0.029 A ATOM 7 C LIG 1 -2.522 -1.620 0.499 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -1.128 -1.641 0.719 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.330 -0.917 -0.159 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.154 -0.745 -0.186 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 5.123 0.525 -1.367 0.00 0.00 -0.035 A ATOM 12 C LIG 1 3.817 0.145 -0.995 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.683 0.526 -1.740 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.888 1.309 -2.880 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.171 1.696 -3.270 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.278 1.308 -2.522 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 6.382 0.153 -0.584 0.00 0.00 +0.094 C BRANCH 17 20 ATOM 18 C LIG 1 5.090 2.523 1.152 0.00 0.00 +0.151 C ATOM 19 N LIG 1 6.475 2.324 0.823 0.00 0.00 -0.320 N ATOM 20 C LIG 1 7.056 1.324 0.081 0.00 0.00 +0.141 A ATOM 21 N LIG 1 8.360 1.533 0.059 0.00 0.00 -0.134 NA ATOM 22 N LIG 1 8.632 2.671 0.774 0.00 0.00 -0.138 NA ATOM 23 C LIG 1 7.493 3.138 1.222 0.00 0.00 +0.224 A ENDBRANCH 17 20 BRANCH 17 24 ATOM 24 C LIG 1 6.174 -0.967 0.430 0.00 0.00 +0.055 C ATOM 25 C LIG 1 5.890 -2.373 -0.127 0.00 0.00 +0.166 C ATOM 26 O LIG 1 6.880 -2.950 0.760 0.00 0.00 -0.379 OA ATOM 27 C LIG 1 7.452 -1.633 0.977 0.00 0.00 +0.166 C ENDBRANCH 17 24 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 -0.517 -2.410 1.860 0.00 0.00 +0.418 C ATOM 29 F LIG 1 0.349 -3.366 1.426 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -1.424 -3.046 2.647 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.208 -1.606 2.687 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 -4.619 -0.848 -0.824 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 C LIG 1 -5.411 -2.003 -0.192 0.00 0.00 +0.010 C ATOM 34 C LIG 1 -6.910 -2.139 -0.582 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -7.137 -2.835 0.773 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -5.871 -2.121 1.290 0.00 0.00 +0.005 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 -5.209 0.496 -0.796 0.00 0.00 -0.304 NA ATOM 38 H LIG 1 -4.831 1.054 -1.560 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 -5.500 1.235 0.437 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -4.905 2.675 0.236 0.00 0.00 +0.022 C ATOM 41 C LIG 1 -4.495 2.635 1.721 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -4.467 1.097 1.588 0.00 0.00 +0.022 C ATOM 43 C LIG 1 -6.990 1.285 0.747 0.00 0.00 +0.027 C ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 6 32 TORSDOF 9