REMARK Name = BDB011334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.599 0.017 0.678 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.518 -0.427 -0.088 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.613 -0.143 0.621 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.075 -0.296 0.432 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.563 0.219 1.761 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.482 0.667 2.578 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.486 1.149 3.698 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.289 0.412 1.818 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.096 0.527 1.879 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.909 0.185 2.140 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.367 0.868 3.348 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -5.650 0.849 3.745 0.00 0.00 +0.107 A ATOM 13 CL LIG 1 -6.174 1.670 5.162 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 -6.663 0.111 2.937 0.00 0.00 +0.267 A ATOM 15 O LIG 1 -7.851 0.038 3.229 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 -6.168 -0.498 1.806 0.00 0.00 -0.326 N ATOM 17 H LIG 1 -6.854 -0.998 1.253 0.00 0.00 +0.168 HD ATOM 18 C LIG 1 -4.850 -0.464 1.422 0.00 0.00 +0.109 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 19 C LIG 1 5.640 -0.096 -0.413 0.00 0.00 +0.218 A ATOM 20 N LIG 1 5.165 -1.128 0.291 0.00 0.00 -0.179 NA ATOM 21 C LIG 1 3.861 -1.083 0.637 0.00 0.00 +0.228 A ATOM 22 C LIG 1 3.006 -0.051 0.294 0.00 0.00 +0.078 A ATOM 23 C LIG 1 3.611 0.970 -0.402 0.00 0.00 +0.129 A ATOM 24 N LIG 1 4.908 0.967 -0.771 0.00 0.00 -0.222 NA BRANCH 19 26 ATOM 25 C LIG 1 7.668 1.086 -0.823 0.00 0.00 +0.128 C ATOM 26 N LIG 1 6.978 -0.183 -0.771 0.00 0.00 -0.316 N ATOM 27 H LIG 1 7.390 -0.876 -0.158 0.00 0.00 +0.149 HD ENDBRANCH 19 26 BRANCH 21 28 ATOM 28 O LIG 1 3.326 -2.139 1.358 0.00 0.00 -0.479 OA ATOM 29 C LIG 1 4.280 -3.139 1.696 0.00 0.00 +0.279 C ENDBRANCH 21 28 ENDBRANCH 1 22 BRANCH 4 30 ATOM 30 C LIG 1 -2.596 0.506 -0.753 0.00 0.00 -0.021 A ATOM 31 C LIG 1 -2.561 1.912 -0.766 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.030 2.630 -1.869 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.538 1.954 -2.981 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -3.576 0.557 -2.984 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -3.108 -0.161 -1.879 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -4.016 2.689 -4.116 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -4.402 3.277 -5.039 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 0.525 -1.069 -1.404 0.00 0.00 +0.081 C ATOM 39 C LIG 1 1.385 -2.329 -1.487 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.842 -0.085 -2.529 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7