REMARK Name = BDB035564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.460 -0.452 0.136 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -2.087 -0.250 -0.135 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.136 -1.281 -0.129 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.589 -2.589 0.073 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -2.944 -2.870 0.284 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -3.841 -1.796 0.347 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.246 -1.009 -0.324 0.00 0.00 -0.263 N ATOM 8 C LIG 1 0.856 0.248 -0.265 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.404 1.341 0.023 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.275 0.048 -0.585 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.278 0.995 -0.688 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.567 0.549 -1.007 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.802 -0.835 -1.198 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.769 -1.785 -1.088 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.498 -1.310 -0.779 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.219 -2.061 -0.585 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 4.020 -3.256 -1.284 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.716 -3.981 -0.172 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.255 -3.777 -2.283 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.307 -3.562 -1.596 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.716 1.533 -1.120 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.581 1.417 0.050 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.004 1.525 0.884 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.807 2.237 0.094 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.532 3.731 -0.184 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.068 3.543 -1.619 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.631 2.167 -1.210 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.591 1.943 1.364 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -6.695 1.148 0.074 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -5.645 0.678 -0.955 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.552 0.751 0.169 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -5.744 0.654 1.187 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -3.878 2.195 0.266 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -3.056 2.674 1.250 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -2.574 2.003 2.425 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -2.751 3.952 0.893 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -3.372 4.258 -0.222 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -4.080 3.150 -0.620 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -8.850 0.910 -1.007 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -7.976 0.483 0.030 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 N LIG 1 -3.331 -4.205 0.546 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -2.698 -4.876 0.118 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 -4.738 -4.595 0.620 0.00 0.00 +0.070 C ATOM 44 C LIG 1 -5.169 -5.973 0.202 0.00 0.00 +0.024 C ATOM 45 C LIG 1 -5.563 -4.783 -0.621 0.00 0.00 +0.024 C ENDBRANCH 41 43 ENDBRANCH 5 41 TORSDOF 10