REMARK Name = BDB040911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.345 1.418 0.085 0.00 0.00 +0.213 C ATOM 2 C LIG 1 0.437 0.666 -1.017 0.00 0.00 +0.171 C ATOM 3 C LIG 1 -0.319 -0.614 -1.468 0.00 0.00 +0.084 C ATOM 4 C LIG 1 -1.786 -0.372 -1.410 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -2.873 -0.963 -2.076 0.00 0.00 +0.066 A ATOM 6 N LIG 1 -4.028 -0.398 -1.718 0.00 0.00 -0.169 NA ATOM 7 N LIG 1 -3.706 0.567 -0.802 0.00 0.00 -0.214 N ATOM 8 C LIG 1 -2.855 -2.077 -3.055 0.00 0.00 +0.068 C ATOM 9 C LIG 1 -2.323 0.615 -0.608 0.00 0.00 +0.164 A ATOM 10 N LIG 1 -1.637 1.431 0.240 0.00 0.00 -0.196 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -0.053 -1.860 -0.627 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.384 -1.956 0.738 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.086 -3.112 1.464 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.550 -4.174 0.837 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.838 -5.279 1.538 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.895 -4.106 -0.505 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.597 -2.954 -1.234 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 7 18 ATOM 18 C LIG 1 -4.747 1.347 -0.207 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -6.081 1.099 -0.576 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -7.126 1.839 -0.017 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.852 2.835 0.916 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.534 3.091 1.289 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.485 2.352 0.732 0.00 0.00 +0.028 A ENDBRANCH 7 18 BRANCH 2 24 ATOM 24 N LIG 1 1.832 0.434 -0.636 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.041 0.441 0.354 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.763 -0.003 -1.548 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.494 -0.211 -2.726 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.131 -0.264 -1.027 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.656 0.437 0.068 0.00 0.00 +0.025 A ATOM 30 C LIG 1 5.956 0.165 0.532 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.717 -0.821 -0.114 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.202 -1.508 -1.215 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.915 -1.226 -1.673 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.505 0.913 1.723 0.00 0.00 +0.417 C ATOM 35 F LIG 1 6.229 2.246 1.677 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.856 0.814 1.854 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.978 0.465 2.896 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 2 24 BRANCH 1 38 ATOM 38 O LIG 1 0.488 2.124 0.902 0.00 0.00 -0.478 OA BRANCH 38 40 ATOM 39 C LIG 1 -0.323 2.023 3.185 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -0.097 2.897 1.966 0.00 0.00 +0.227 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 7