REMARK Name = BDB005483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.865 -0.459 1.190 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -1.126 -0.096 0.051 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.178 -0.297 0.387 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.537 -0.223 -0.196 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.334 -0.786 0.947 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.529 -1.056 2.090 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.844 -1.488 3.186 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.185 -0.745 1.669 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.059 -0.805 2.190 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.737 -1.050 0.857 0.00 0.00 +0.039 A ATOM 11 C LIG 1 4.505 -1.347 1.995 0.00 0.00 +0.046 A ATOM 12 C LIG 1 5.879 -1.599 1.897 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 6.783 -1.947 3.322 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.506 -1.561 0.659 0.00 0.00 +0.142 A ATOM 15 F LIG 1 7.821 -1.799 0.541 0.00 0.00 -0.204 F ATOM 16 C LIG 1 5.773 -1.275 -0.482 0.00 0.00 +0.041 A ATOM 17 C LIG 1 4.400 -1.023 -0.383 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 1.964 1.192 -0.556 0.00 0.00 -0.021 A ATOM 19 C LIG 1 2.051 2.206 0.416 0.00 0.00 +0.007 A ATOM 20 C LIG 1 2.448 3.500 0.068 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.764 3.795 -1.254 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 3.250 5.387 -1.685 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 2.689 2.807 -2.233 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.291 1.513 -1.886 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 -4.192 -1.200 0.566 0.00 0.00 +0.230 A ATOM 26 C LIG 1 -3.316 -0.436 1.315 0.00 0.00 +0.097 A ATOM 27 C LIG 1 -3.929 0.339 2.275 0.00 0.00 +0.131 A ATOM 28 N LIG 1 -5.266 0.414 2.446 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 -6.013 -0.355 1.652 0.00 0.00 +0.216 A ATOM 30 N LIG 1 -5.535 -1.153 0.695 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 -7.379 -0.284 1.803 0.00 0.00 -0.327 N ATOM 32 H LIG 1 -7.638 0.584 2.250 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -7.850 -0.533 0.945 0.00 0.00 +0.145 HD ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 -4.592 -2.962 -0.932 0.00 0.00 +0.279 C ATOM 35 O LIG 1 -3.651 -2.035 -0.398 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 -1.674 0.421 -1.199 0.00 0.00 +0.083 C ATOM 37 C LIG 1 -1.519 1.937 -1.313 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -1.145 -0.308 -2.433 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6