REMARK Name = BDB041731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.281 -2.079 0.021 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.948 -2.325 0.373 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.945 -1.374 0.340 0.00 0.00 +0.022 A ATOM 4 C LIG 1 0.118 -1.959 1.048 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -0.160 -3.204 1.437 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.161 -0.039 -0.290 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.625 0.374 -0.053 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.320 -3.502 0.784 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.599 -0.782 -0.425 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.663 -0.532 -1.006 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.075 0.884 0.233 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.087 1.084 -0.539 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.128 1.913 -0.093 0.00 0.00 -0.030 A ATOM 14 C LIG 1 2.011 2.542 1.151 0.00 0.00 +0.005 A ATOM 15 C LIG 1 0.872 2.350 1.929 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.159 1.525 1.477 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.378 2.080 -0.913 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 4.381 1.126 -0.508 0.00 0.00 -0.308 N ATOM 19 H LIG 1 4.256 0.651 0.376 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 5.574 1.043 -1.175 0.00 0.00 +0.238 C ATOM 21 O LIG 1 5.849 1.687 -2.176 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 6.505 0.072 -0.552 0.00 0.00 +0.077 C ATOM 23 C LIG 1 7.846 0.165 -0.625 0.00 0.00 +0.038 C ATOM 24 C LIG 1 8.614 1.291 -1.257 0.00 0.00 +0.051 C BRANCH 23 25 ATOM 25 C LIG 1 8.705 -0.897 -0.023 0.00 0.00 +0.335 C ATOM 26 O LIG 1 9.921 -0.926 -0.147 0.00 0.00 -0.245 OA BRANCH 25 27 ATOM 27 O LIG 1 7.975 -1.799 0.682 0.00 0.00 -0.465 OA ATOM 28 C LIG 1 8.758 -2.822 1.298 0.00 0.00 +0.280 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 29 ATOM 29 C LIG 1 -1.586 -4.860 0.460 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -2.263 -5.201 -0.719 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -2.481 -6.545 -1.034 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -2.008 -7.549 -0.189 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -1.302 -7.214 0.965 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.077 -5.875 1.284 0.00 0.00 +0.028 A ENDBRANCH 8 29 BRANCH 7 35 ATOM 35 N LIG 1 -3.028 1.551 -0.838 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -3.649 1.343 -1.615 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -3.191 2.780 -0.236 0.00 0.00 +0.245 C ATOM 38 O LIG 1 -2.875 3.009 0.926 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -3.828 3.850 -1.057 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -4.411 4.938 -0.390 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -5.029 5.976 -1.105 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -5.039 5.917 -2.507 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -4.450 4.843 -3.176 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -3.843 3.813 -2.458 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 -5.645 7.140 -0.369 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -6.495 7.875 -1.139 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -6.372 6.752 0.717 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -4.712 8.015 0.096 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 7 35 BRANCH 1 50 ATOM 49 C LIG 1 -5.221 -2.545 1.486 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -4.416 -2.971 0.264 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 11