REMARK Name = BDB040970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.177 -0.358 0.827 0.00 0.00 +0.083 C ATOM 2 C LIG 1 1.347 -0.545 0.809 0.00 0.00 +0.172 C ATOM 3 C LIG 1 1.841 -1.773 -0.002 0.00 0.00 +0.242 C ATOM 4 O LIG 1 2.967 -1.726 -0.519 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 1.055 -2.944 -0.024 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.252 -2.852 0.488 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.238 -3.825 0.670 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.146 -3.408 1.597 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -1.980 -2.084 1.659 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -2.919 -1.243 2.442 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -0.824 -1.685 0.956 0.00 0.00 +0.025 A ENDROOT BRANCH 1 17 ATOM 12 C LIG 1 -2.141 2.144 -1.310 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -1.964 1.631 -2.591 0.00 0.00 +0.137 A ATOM 14 F LIG 1 -2.515 2.218 -3.663 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -1.218 0.473 -2.794 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -0.636 -0.187 -1.709 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -0.801 0.299 -0.401 0.00 0.00 -0.037 A ATOM 18 C LIG 1 -1.555 1.478 -0.220 0.00 0.00 +0.022 A BRANCH 12 19 ATOM 19 C LIG 1 -2.914 3.395 -1.132 0.00 0.00 +0.342 C ATOM 20 O LIG 1 -3.072 4.242 -1.993 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.415 3.438 0.130 0.00 0.00 -0.461 OA BRANCH 21 23 ATOM 22 C LIG 1 -3.281 5.715 0.943 0.00 0.00 +0.048 C ATOM 23 C LIG 1 -4.190 4.603 0.453 0.00 0.00 +0.229 C ENDBRANCH 21 23 ENDBRANCH 19 21 ENDBRANCH 12 19 ENDBRANCH 1 17 BRANCH 7 24 ATOM 24 C LIG 1 -1.498 -5.035 -0.025 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -1.166 -5.167 -1.376 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -1.457 -6.353 -2.054 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -2.099 -7.398 -1.392 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.472 -7.253 -0.056 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -2.186 -6.069 0.625 0.00 0.00 +0.028 A ENDBRANCH 7 24 BRANCH 2 30 ATOM 30 N LIG 1 2.099 0.636 0.366 0.00 0.00 -0.299 N ATOM 31 H LIG 1 2.907 0.439 -0.217 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 2.046 1.824 1.057 0.00 0.00 +0.245 C ATOM 33 O LIG 1 1.310 2.001 2.021 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 2.956 2.908 0.595 0.00 0.00 +0.037 A ATOM 35 C LIG 1 3.327 3.901 1.512 0.00 0.00 +0.025 A ATOM 36 C LIG 1 4.173 4.954 1.126 0.00 0.00 +0.056 A ATOM 37 C LIG 1 4.647 4.992 -0.194 0.00 0.00 +0.012 A ATOM 38 C LIG 1 4.267 4.014 -1.114 0.00 0.00 +0.001 A ATOM 39 C LIG 1 3.419 2.976 -0.724 0.00 0.00 +0.013 A BRANCH 36 40 ATOM 40 C LIG 1 4.592 6.002 2.128 0.00 0.00 +0.417 C ATOM 41 F LIG 1 3.623 6.288 3.041 0.00 0.00 -0.166 F ATOM 42 F LIG 1 5.683 5.620 2.846 0.00 0.00 -0.166 F ATOM 43 F LIG 1 4.922 7.192 1.552 0.00 0.00 -0.166 F ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 2 30 BRANCH 5 44 ATOM 44 C LIG 1 1.756 -4.189 -0.349 0.00 0.00 +0.112 C ATOM 45 C LIG 1 2.159 -4.317 -1.814 0.00 0.00 +0.025 C ENDBRANCH 5 44 TORSDOF 9