REMARK Name = BDB005353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.094 -1.400 0.757 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.303 -0.751 -0.463 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.471 -0.071 -0.311 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.357 0.820 -1.081 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.400 1.080 -0.043 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -3.170 0.365 1.168 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -3.877 0.263 2.157 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.919 -0.320 0.945 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.075 -1.131 1.619 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.535 1.905 -0.283 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -5.168 2.619 0.749 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.638 2.641 1.982 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.287 3.415 0.493 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.045 4.303 1.761 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.792 3.524 -0.801 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.163 2.847 -1.842 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.040 2.051 -1.586 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.666 2.082 -1.567 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -1.138 3.026 -0.668 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -0.496 4.176 -1.134 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.374 4.393 -2.504 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 0.417 5.807 -3.081 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -0.889 3.470 -3.411 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.531 2.319 -2.946 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 29 ATOM 25 C LIG 1 3.233 -2.427 2.108 0.00 0.00 +0.051 A ATOM 26 N LIG 1 3.275 -3.758 1.857 0.00 0.00 -0.256 NA ATOM 27 C LIG 1 2.200 -4.313 1.243 0.00 0.00 +0.157 A ATOM 28 C LIG 1 1.066 -3.613 0.852 0.00 0.00 +0.149 A ATOM 29 C LIG 1 1.055 -2.236 1.098 0.00 0.00 +0.062 A ATOM 30 C LIG 1 2.138 -1.645 1.759 0.00 0.00 +0.039 A BRANCH 28 31 ATOM 31 O LIG 1 -0.015 -4.155 0.211 0.00 0.00 -0.493 OA ATOM 32 C LIG 1 -0.184 -5.562 0.338 0.00 0.00 +0.277 C ENDBRANCH 28 31 BRANCH 25 33 ATOM 33 C LIG 1 4.416 -1.826 2.822 0.00 0.00 +0.151 C BRANCH 33 37 ATOM 34 C LIG 1 7.128 -0.971 3.604 0.00 0.00 +0.128 C ATOM 35 N LIG 1 6.435 -0.449 2.452 0.00 0.00 -0.318 N ATOM 36 H LIG 1 6.932 0.171 1.823 0.00 0.00 +0.148 HD ATOM 37 C LIG 1 5.208 -0.840 1.981 0.00 0.00 +0.219 C ATOM 38 O LIG 1 4.801 -0.343 0.932 0.00 0.00 -0.275 OA ENDBRANCH 33 37 ENDBRANCH 25 33 ENDBRANCH 1 29 BRANCH 2 39 ATOM 39 C LIG 1 0.537 -0.719 -1.655 0.00 0.00 +0.083 C ATOM 40 C LIG 1 1.818 0.086 -1.448 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.817 -2.090 -2.266 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7