REMARK Name = BDB008045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.001 0.696 0.136 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.333 -1.538 -0.344 0.00 0.00 +0.131 A ATOM 3 C LIG 1 0.567 -0.682 0.452 0.00 0.00 +0.021 A ATOM 4 C LIG 1 0.377 -1.355 1.716 0.00 0.00 +0.006 A ATOM 5 C LIG 1 1.090 -2.549 1.673 0.00 0.00 +0.049 A ATOM 6 C LIG 1 1.141 -3.451 2.745 0.00 0.00 +0.046 A ATOM 7 C LIG 1 0.430 -3.118 3.900 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -0.300 -1.937 3.982 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 0.458 -4.193 5.244 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -0.335 -1.050 2.898 0.00 0.00 +0.012 A ATOM 11 N LIG 1 1.682 -2.616 0.441 0.00 0.00 -0.349 N ATOM 12 H LIG 1 2.270 -3.375 0.120 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 1.742 -1.434 -1.726 0.00 0.00 +0.356 C ATOM 14 O LIG 1 1.292 -0.643 -2.540 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 2.692 -2.375 -1.991 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 4.342 -1.354 -3.442 0.00 0.00 +0.048 C ATOM 17 C LIG 1 3.216 -2.365 -3.328 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -0.956 0.776 -1.089 0.00 0.00 +0.239 C ATOM 19 N LIG 1 -1.812 -0.307 -1.235 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -1.609 -1.133 -0.685 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -1.018 1.776 -1.803 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 -2.773 -0.470 -2.337 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -2.047 -0.547 -3.688 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -3.527 -1.795 -2.112 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -3.805 0.669 -2.352 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 1.063 1.719 0.197 0.00 0.00 -0.284 N ATOM 27 C LIG 1 1.922 1.902 -0.872 0.00 0.00 +0.329 C ATOM 28 O LIG 1 3.031 2.419 -0.814 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 1.514 2.189 1.504 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 0.430 2.860 2.317 0.00 0.00 -0.027 A ATOM 31 C LIG 1 0.279 2.559 3.677 0.00 0.00 +0.043 A ATOM 32 C LIG 1 -0.713 3.189 4.423 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -0.858 2.878 5.717 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -1.555 4.131 3.846 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -1.401 4.455 2.500 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -0.410 3.828 1.741 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9