REMARK Name = BDB061744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.613 -0.577 0.002 0.00 0.00 -0.046 A ATOM 2 C LIG 1 0.798 -1.957 0.126 0.00 0.00 +0.005 A ATOM 3 C LIG 1 2.068 -2.480 0.382 0.00 0.00 +0.023 A ATOM 4 C LIG 1 3.178 -1.637 0.500 0.00 0.00 +0.035 A ATOM 5 C LIG 1 2.987 -0.256 0.411 0.00 0.00 +0.023 A ATOM 6 C LIG 1 1.715 0.270 0.157 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 4.418 -2.243 0.768 0.00 0.00 -0.269 N ATOM 8 H LIG 1 4.390 -3.181 1.153 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 5.702 -1.771 0.706 0.00 0.00 +0.308 C ATOM 10 N LIG 1 5.908 -0.691 -0.108 0.00 0.00 -0.269 N ATOM 11 H LIG 1 5.189 -0.557 -0.805 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 6.577 -2.386 1.311 0.00 0.00 -0.252 OA BRANCH 10 13 ATOM 13 C LIG 1 7.095 0.047 -0.274 0.00 0.00 +0.035 A ATOM 14 C LIG 1 8.197 -0.057 0.580 0.00 0.00 +0.037 A ATOM 15 C LIG 1 9.360 0.718 0.374 0.00 0.00 +0.075 A ATOM 16 C LIG 1 9.392 1.605 -0.706 0.00 0.00 +0.053 A ATOM 17 CL LIG 1 10.765 2.594 -1.045 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 8.289 1.722 -1.556 0.00 0.00 +0.022 A ATOM 19 C LIG 1 7.147 0.949 -1.339 0.00 0.00 +0.025 A BRANCH 15 20 ATOM 20 C LIG 1 10.529 0.580 1.311 0.00 0.00 +0.419 C ATOM 21 F LIG 1 11.665 0.161 0.687 0.00 0.00 -0.166 F ATOM 22 F LIG 1 10.317 -0.320 2.315 0.00 0.00 -0.166 F ATOM 23 F LIG 1 10.844 1.746 1.940 0.00 0.00 -0.166 F ENDBRANCH 15 20 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 24 ATOM 24 C LIG 1 -0.765 -0.012 -0.251 0.00 0.00 +0.054 C BRANCH 24 25 ATOM 25 C LIG 1 -1.564 0.139 1.049 0.00 0.00 +0.107 C BRANCH 25 26 ATOM 26 N LIG 1 -2.879 0.742 0.805 0.00 0.00 -0.328 N ATOM 27 H LIG 1 -3.232 1.190 1.648 0.00 0.00 +0.147 HD BRANCH 26 37 ATOM 28 C LIG 1 -7.785 1.245 -0.547 0.00 0.00 +0.158 A ATOM 29 C LIG 1 -6.832 2.153 -0.090 0.00 0.00 +0.166 A ATOM 30 F LIG 1 -7.152 3.446 0.072 0.00 0.00 -0.202 F ATOM 31 C LIG 1 -5.537 1.748 0.203 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -5.165 0.394 0.048 0.00 0.00 +0.043 A ATOM 33 C LIG 1 -6.114 -0.528 -0.417 0.00 0.00 +0.080 A ATOM 34 N LIG 1 -5.827 -1.819 -0.603 0.00 0.00 -0.235 NA ATOM 35 C LIG 1 -4.574 -2.200 -0.334 0.00 0.00 +0.223 A ATOM 36 N LIG 1 -3.587 -1.419 0.116 0.00 0.00 -0.220 NA ATOM 37 C LIG 1 -3.884 -0.125 0.321 0.00 0.00 +0.130 A ATOM 38 C LIG 1 -7.405 -0.091 -0.701 0.00 0.00 +0.077 A BRANCH 28 39 ATOM 39 O LIG 1 -9.025 1.763 -0.792 0.00 0.00 -0.489 OA BRANCH 39 41 ATOM 40 C LIG 1 -10.829 0.198 -0.371 0.00 0.00 +0.048 C ATOM 41 C LIG 1 -10.014 0.944 -1.414 0.00 0.00 +0.226 C ENDBRANCH 39 41 ENDBRANCH 28 39 ENDBRANCH 26 37 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9