REMARK Name = BDB038617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.667 0.632 0.507 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.727 1.813 1.146 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -2.872 2.217 1.747 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.017 1.431 1.689 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -4.000 0.216 1.001 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.790 -0.185 0.418 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 3.860 -0.411 -1.689 0.00 0.00 -0.030 A ATOM 8 C LIG 1 3.081 0.526 -0.992 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.753 0.214 -0.749 0.00 0.00 +0.045 A ATOM 10 C LIG 1 0.728 1.003 -0.053 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.443 0.242 -0.078 0.00 0.00 -0.248 N ATOM 12 C LIG 1 -0.250 -1.027 -0.756 0.00 0.00 +0.154 C ATOM 13 O LIG 1 0.982 2.100 0.407 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.177 -0.978 -1.161 0.00 0.00 +0.018 A ATOM 15 C LIG 1 1.933 -1.904 -1.839 0.00 0.00 +0.129 A ATOM 16 F LIG 1 1.388 -3.059 -2.238 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.274 -1.630 -2.104 0.00 0.00 +0.043 A BRANCH 7 18 ATOM 18 C LIG 1 5.320 -0.141 -1.968 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 N LIG 1 6.161 -0.958 -1.097 0.00 0.00 -0.310 NA ATOM 20 H LIG 1 5.954 -0.721 -0.126 0.00 0.00 +0.122 HD BRANCH 19 21 ATOM 21 C LIG 1 7.583 -0.708 -1.361 0.00 0.00 +0.112 C BRANCH 21 22 ATOM 22 C LIG 1 8.518 -1.569 -0.481 0.00 0.00 +0.129 C ATOM 23 C LIG 1 8.376 -3.056 -0.805 0.00 0.00 +0.039 C BRANCH 22 25 ATOM 24 C LIG 1 10.785 -1.500 0.274 0.00 0.00 +0.194 C ATOM 25 O LIG 1 9.859 -1.125 -0.737 0.00 0.00 -0.379 OA ENDBRANCH 22 25 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 11 BRANCH 5 26 ATOM 26 C LIG 1 -5.212 -0.622 0.888 0.00 0.00 -0.007 A ATOM 27 C LIG 1 -6.436 -0.149 0.354 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -7.562 -0.994 0.324 0.00 0.00 +0.031 A ATOM 29 C LIG 1 -7.487 -2.309 0.790 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -6.282 -2.788 1.301 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -5.162 -1.953 1.353 0.00 0.00 +0.010 A BRANCH 27 32 ATOM 32 C LIG 1 -6.617 1.215 -0.143 0.00 0.00 +0.164 A ATOM 33 N LIG 1 -5.998 1.790 -1.226 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -5.079 1.197 -2.158 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -6.460 3.070 -1.295 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -7.332 3.274 -0.338 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -7.443 2.106 0.376 0.00 0.00 -0.129 NA ENDBRANCH 27 32 BRANCH 29 38 ATOM 38 C LIG 1 -8.640 -3.160 0.742 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -9.563 -3.860 0.695 0.00 0.00 -0.191 NA ENDBRANCH 29 38 ENDBRANCH 5 26 BRANCH 3 40 ATOM 40 C LIG 1 -2.889 3.547 2.462 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -1.675 4.012 3.231 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -2.905 3.586 3.973 0.00 0.00 +0.010 C ENDBRANCH 3 40 TORSDOF 10