REMARK Name = BDB061360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.489 2.714 0.982 0.00 0.00 +0.131 A ATOM 2 N LIG 1 -0.246 2.500 1.437 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 0.110 1.238 1.673 0.00 0.00 +0.219 A ATOM 4 N LIG 1 -0.668 0.180 1.450 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -1.880 0.373 0.905 0.00 0.00 +0.128 A ATOM 6 C LIG 1 -2.331 1.662 0.685 0.00 0.00 +0.087 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -1.823 4.056 0.801 0.00 0.00 -0.283 N ATOM 8 H LIG 1 -0.993 4.619 0.947 0.00 0.00 +0.155 HD BRANCH 7 14 ATOM 9 C LIG 1 -6.562 5.553 0.516 0.00 0.00 +0.065 C ATOM 10 C LIG 1 -5.095 5.377 0.509 0.00 0.00 +0.035 A ATOM 11 N LIG 1 -4.235 6.389 0.195 0.00 0.00 -0.280 N ATOM 12 H LIG 1 -4.458 7.344 -0.068 0.00 0.00 +0.189 HD ATOM 13 N LIG 1 -2.944 6.042 0.276 0.00 0.00 -0.158 NA ATOM 14 C LIG 1 -2.960 4.749 0.613 0.00 0.00 +0.146 A ATOM 15 C LIG 1 -4.289 4.298 0.797 0.00 0.00 +0.068 A ENDBRANCH 7 14 ENDBRANCH 1 7 BRANCH 3 16 ATOM 16 N LIG 1 1.395 0.936 2.124 0.00 0.00 -0.309 N ATOM 17 H LIG 1 1.416 -0.079 2.068 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 2.438 1.569 1.307 0.00 0.00 +0.092 C ATOM 19 C LIG 1 2.579 0.908 -0.076 0.00 0.00 +0.130 C ATOM 20 N LIG 1 3.426 -0.257 0.160 0.00 0.00 -0.296 N ATOM 21 C LIG 1 3.389 -1.344 -0.689 0.00 0.00 +0.249 C ATOM 22 O LIG 1 2.661 -1.417 -1.675 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 4.128 -0.140 1.431 0.00 0.00 +0.110 C ATOM 24 C LIG 1 3.804 1.263 1.933 0.00 0.00 +0.043 C BRANCH 21 25 ATOM 25 C LIG 1 4.212 -2.518 -0.365 0.00 0.00 +0.073 A ATOM 26 C LIG 1 5.601 -2.450 -0.412 0.00 0.00 +0.154 A ATOM 27 F LIG 1 6.212 -1.297 -0.729 0.00 0.00 -0.203 F ATOM 28 C LIG 1 6.356 -3.587 -0.130 0.00 0.00 +0.077 A ATOM 29 CL LIG 1 8.077 -3.524 -0.161 0.00 0.00 -0.081 Cl ATOM 30 C LIG 1 5.723 -4.793 0.182 0.00 0.00 +0.023 A ATOM 31 C LIG 1 4.328 -4.864 0.205 0.00 0.00 +0.002 A ATOM 32 C LIG 1 3.569 -3.728 -0.075 0.00 0.00 +0.016 A ENDBRANCH 21 25 ENDBRANCH 16 18 ENDBRANCH 3 16 BRANCH 5 33 ATOM 33 N LIG 1 -2.655 -0.751 0.594 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -3.670 -0.636 -0.449 0.00 0.00 +0.130 C BRANCH 33 35 ATOM 35 C LIG 1 -1.958 -2.053 0.671 0.00 0.00 +0.121 C BRANCH 35 36 ATOM 36 C LIG 1 -0.943 -2.300 -0.477 0.00 0.00 +0.102 C BRANCH 36 37 ATOM 37 N LIG 1 -1.538 -2.518 -1.819 0.00 0.00 -0.307 NA ATOM 38 C LIG 1 -2.146 -3.844 -1.930 0.00 0.00 +0.104 C ATOM 39 C LIG 1 -0.499 -2.360 -2.844 0.00 0.00 +0.104 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 5 33 TORSDOF 9