REMARK Name = BDB058829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.376 0.267 -0.636 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -1.924 0.146 0.657 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -1.064 -0.038 1.741 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.319 -0.085 1.542 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.865 0.032 0.260 0.00 0.00 +0.122 A ATOM 6 C LIG 1 0.014 0.210 -0.829 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -2.545 1.650 -2.349 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -2.244 0.453 -1.808 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -3.447 1.648 -3.526 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -3.194 2.218 -4.574 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -4.601 0.989 -3.291 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -4.693 0.694 -2.362 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 -1.984 2.992 -1.946 0.00 0.00 +0.042 C BRANCH 13 15 ATOM 14 C LIG 1 -4.184 4.125 -1.293 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -2.791 3.704 -0.852 0.00 0.00 +0.001 C ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 O LIG 1 -3.293 0.199 0.737 0.00 0.00 -0.487 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.898 0.351 2.024 0.00 0.00 +0.264 C BRANCH 17 18 ATOM 18 C LIG 1 -4.146 -0.966 2.726 0.00 0.00 -0.010 A ATOM 19 C LIG 1 -4.400 -2.144 2.003 0.00 0.00 +0.010 A ATOM 20 C LIG 1 -4.656 -3.343 2.670 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -4.670 -3.366 4.058 0.00 0.00 +0.123 A ATOM 22 F LIG 1 -4.920 -4.517 4.695 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.438 -2.211 4.795 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -4.181 -1.010 4.130 0.00 0.00 +0.010 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 5 25 ATOM 25 O LIG 1 2.229 -0.029 0.212 0.00 0.00 -0.486 OA BRANCH 25 26 ATOM 26 C LIG 1 2.822 -0.221 -1.074 0.00 0.00 +0.284 C BRANCH 26 27 ATOM 27 C LIG 1 4.315 -0.406 -0.910 0.00 0.00 +0.079 A ATOM 28 N LIG 1 4.851 -1.571 -1.361 0.00 0.00 -0.248 NA ATOM 29 C LIG 1 6.178 -1.760 -1.237 0.00 0.00 +0.071 A ATOM 30 C LIG 1 7.031 -0.794 -0.665 0.00 0.00 +0.000 A ATOM 31 C LIG 1 8.412 -1.036 -0.563 0.00 0.00 +0.010 A ATOM 32 C LIG 1 8.952 -2.232 -1.034 0.00 0.00 +0.001 A ATOM 33 C LIG 1 8.114 -3.189 -1.598 0.00 0.00 +0.002 A ATOM 34 C LIG 1 6.459 0.403 -0.217 0.00 0.00 +0.012 A ATOM 35 C LIG 1 6.741 -2.944 -1.692 0.00 0.00 +0.028 A ATOM 36 C LIG 1 5.088 0.601 -0.340 0.00 0.00 +0.027 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 5 25 TORSDOF 11