REMARK Name = BDB010245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.667 0.445 -0.798 0.00 0.00 +0.142 A ATOM 2 N LIG 1 0.436 0.350 -0.170 0.00 0.00 -0.317 N ATOM 3 C LIG 1 -0.414 -0.348 -1.001 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.385 -0.717 -2.068 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.029 -1.466 -3.099 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.311 -1.834 -2.982 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.171 -1.502 -1.989 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.752 -0.729 -0.970 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.645 -0.213 -1.943 0.00 0.00 -0.210 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.055 2.500 -0.996 0.00 0.00 +0.046 C ATOM 11 C LIG 1 2.854 1.191 -0.241 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 O LIG 1 4.032 0.403 -0.437 0.00 0.00 -0.365 OA BRANCH 12 13 ATOM 13 C LIG 1 4.143 -0.693 0.467 0.00 0.00 +0.196 C BRANCH 13 14 ATOM 14 C LIG 1 5.282 -1.576 0.031 0.00 0.00 -0.022 A ATOM 15 C LIG 1 6.316 -1.912 0.915 0.00 0.00 +0.006 A ATOM 16 C LIG 1 7.351 -2.755 0.504 0.00 0.00 +0.000 A ATOM 17 C LIG 1 7.360 -3.273 -0.790 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.335 -2.948 -1.677 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.300 -2.106 -1.268 0.00 0.00 +0.006 A ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 6 20 ATOM 20 C LIG 1 -1.849 -2.700 -4.091 0.00 0.00 +0.375 C ATOM 21 O LIG 1 -1.242 -3.108 -5.068 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 -3.154 -3.027 -3.933 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 -3.347 -3.583 -4.715 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 -2.627 -0.334 0.039 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -2.503 0.650 0.254 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -4.042 -0.717 -0.101 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -4.881 0.288 0.695 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 -4.251 -2.162 0.375 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -4.003 -2.545 1.863 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -5.098 -3.619 1.689 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -5.685 -2.737 0.565 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 0.130 0.813 1.177 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -0.124 2.301 1.261 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -0.770 3.022 0.245 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.010 4.393 0.383 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.617 5.075 1.542 0.00 0.00 +0.055 A ATOM 37 C LIG 1 0.004 4.354 2.569 0.00 0.00 +0.013 A ATOM 38 C LIG 1 0.245 2.984 2.431 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -0.898 6.551 1.699 0.00 0.00 +0.417 C ATOM 40 F LIG 1 0.017 7.187 2.483 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.906 7.223 0.515 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.110 6.785 2.273 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 12