REMARK Name = BDB010169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.172 -1.112 2.117 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.044 -1.469 1.382 0.00 0.00 +0.130 A ATOM 3 C LIG 1 1.033 -2.065 2.016 0.00 0.00 +0.185 A ATOM 4 N LIG 1 2.014 -2.401 1.136 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.595 -1.996 -0.041 0.00 0.00 +0.202 A ATOM 6 N LIG 1 1.094 -2.319 3.331 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -0.017 -1.946 3.975 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.334 -1.433 0.054 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -1.119 -1.371 3.439 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.238 -2.205 -1.220 0.00 0.00 -0.289 N ATOM 11 C LIG 1 2.737 -1.076 -2.059 0.00 0.00 +0.132 C ATOM 12 C LIG 1 3.859 -1.556 -3.028 0.00 0.00 +0.187 C ATOM 13 O LIG 1 3.528 -2.787 -3.681 0.00 0.00 -0.376 OA ATOM 14 C LIG 1 3.247 -3.844 -2.749 0.00 0.00 +0.179 C ATOM 15 C LIG 1 3.092 -3.403 -1.283 0.00 0.00 +0.136 C BRANCH 11 16 ATOM 16 C LIG 1 3.258 0.143 -1.306 0.00 0.00 -0.025 A ATOM 17 C LIG 1 3.054 1.423 -1.852 0.00 0.00 +0.005 A ATOM 18 C LIG 1 3.558 2.563 -1.221 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.284 2.441 -0.040 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.515 1.181 0.504 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.016 0.040 -0.129 0.00 0.00 +0.005 A ENDBRANCH 11 16 ENDBRANCH 5 10 BRANCH 1 22 ATOM 22 N LIG 1 -2.311 -0.531 1.553 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -2.051 0.177 0.877 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 -4.205 -1.309 2.921 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -3.365 -0.100 2.483 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 -4.323 0.940 1.863 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -5.012 0.654 0.504 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -4.096 1.692 -0.157 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -3.725 2.224 1.236 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 7 30 ATOM 30 C LIG 1 -0.031 -2.199 5.460 0.00 0.00 +0.375 C ATOM 31 O LIG 1 0.854 -2.710 6.128 0.00 0.00 -0.242 OA BRANCH 30 32 ATOM 32 O LIG 1 -1.172 -1.792 6.066 0.00 0.00 -0.475 OA ATOM 33 H LIG 1 -1.030 -2.025 7.006 0.00 0.00 +0.296 HD ENDBRANCH 30 32 ENDBRANCH 7 30 BRANCH 8 34 ATOM 34 C LIG 1 -0.531 -1.095 -1.065 0.00 0.00 +0.160 C BRANCH 34 35 ATOM 35 C LIG 1 -0.531 0.371 -1.449 0.00 0.00 -0.028 A ATOM 36 C LIG 1 -0.126 1.405 -0.592 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -0.200 2.742 -0.995 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.685 3.082 -2.264 0.00 0.00 +0.055 A ATOM 39 C LIG 1 -1.088 2.055 -3.126 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -1.020 0.719 -2.720 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 -0.727 4.525 -2.702 0.00 0.00 +0.417 C ATOM 42 F LIG 1 0.475 4.952 -3.180 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.054 5.378 -1.692 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.630 4.760 -3.695 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 10