REMARK Name = BDB052171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.070 -0.544 -0.204 0.00 0.00 +0.093 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.975 -0.881 -1.393 0.00 0.00 +0.221 C ATOM 3 N LIG 1 -3.831 0.119 -1.867 0.00 0.00 -0.294 N ATOM 4 O LIG 1 -3.002 -2.027 -1.852 0.00 0.00 -0.275 OA BRANCH 3 5 ATOM 5 C LIG 1 -3.790 1.496 -1.429 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -2.591 2.375 -1.705 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -3.881 2.651 -2.401 0.00 0.00 +0.024 C ENDBRANCH 3 5 BRANCH 3 8 ATOM 8 C LIG 1 -4.944 -0.283 -2.738 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 C LIG 1 -6.184 -0.660 -1.946 0.00 0.00 -0.010 A ATOM 10 C LIG 1 -7.254 0.225 -1.704 0.00 0.00 +0.064 A ATOM 11 CL LIG 1 -7.239 1.825 -2.375 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 -8.349 -0.193 -0.924 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 -9.694 0.840 -0.575 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -8.390 -1.485 -0.393 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -7.343 -2.368 -0.634 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -6.253 -1.959 -1.401 0.00 0.00 +0.007 A ENDBRANCH 8 9 ENDBRANCH 3 8 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -2.918 -0.778 1.065 0.00 0.00 +0.093 C BRANCH 17 19 ATOM 18 C LIG 1 -3.102 -0.496 3.456 0.00 0.00 +0.101 C ATOM 19 N LIG 1 -2.232 -0.378 2.295 0.00 0.00 -0.318 NA ATOM 20 H LIG 1 -1.889 0.580 2.213 0.00 0.00 +0.122 HD ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 1 21 ATOM 21 C LIG 1 -0.796 -1.414 -0.258 0.00 0.00 +0.049 C BRANCH 21 22 ATOM 22 C LIG 1 0.427 -0.709 0.287 0.00 0.00 -0.047 A ATOM 23 C LIG 1 0.901 -0.988 1.573 0.00 0.00 +0.004 A ATOM 24 C LIG 1 2.015 -0.318 2.081 0.00 0.00 +0.004 A ATOM 25 C LIG 1 2.683 0.641 1.310 0.00 0.00 -0.047 A ATOM 26 C LIG 1 2.214 0.917 0.020 0.00 0.00 +0.004 A ATOM 27 C LIG 1 1.097 0.248 -0.486 0.00 0.00 +0.004 A BRANCH 25 28 ATOM 28 C LIG 1 3.886 1.363 1.863 0.00 0.00 +0.038 C BRANCH 28 29 ATOM 29 C LIG 1 5.116 0.470 2.035 0.00 0.00 +0.046 C BRANCH 29 30 ATOM 30 C LIG 1 5.682 -0.031 0.708 0.00 0.00 +0.229 C BRANCH 30 31 ATOM 31 O LIG 1 6.866 -0.794 0.987 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 7.922 -0.371 0.223 0.00 0.00 +0.177 A ATOM 33 C LIG 1 8.178 -0.912 -1.040 0.00 0.00 +0.120 A ATOM 34 CL LIG 1 7.145 -2.108 -1.732 0.00 0.00 -0.077 Cl ATOM 35 C LIG 1 9.292 -0.467 -1.756 0.00 0.00 +0.145 A ATOM 36 F LIG 1 9.556 -0.949 -2.981 0.00 0.00 -0.204 F ATOM 37 C LIG 1 10.155 0.492 -1.225 0.00 0.00 +0.043 A ATOM 38 C LIG 1 9.909 1.014 0.044 0.00 0.00 +0.045 A ATOM 39 C LIG 1 8.798 0.576 0.759 0.00 0.00 +0.166 A ATOM 40 F LIG 1 8.570 1.092 1.977 0.00 0.00 -0.202 F ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 13