REMARK Name = BDB040483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.551 -1.928 0.130 0.00 0.00 -0.310 N ATOM 2 H LIG 1 -0.554 -1.935 1.140 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.486 -1.174 -0.553 0.00 0.00 +0.224 C ATOM 4 O LIG 1 -1.381 -0.993 -1.766 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.643 -0.561 0.305 0.00 0.00 +0.076 C ATOM 6 C LIG 1 -3.318 -1.680 1.156 0.00 0.00 +0.049 C ATOM 7 C LIG 1 -4.228 -1.097 2.229 0.00 0.00 +0.161 C ATOM 8 O LIG 1 -3.466 -0.263 3.097 0.00 0.00 -0.380 OA ATOM 9 C LIG 1 -2.945 0.875 2.416 0.00 0.00 +0.161 C ATOM 10 C LIG 1 -1.992 0.443 1.304 0.00 0.00 +0.049 C BRANCH 5 11 ATOM 11 C LIG 1 -3.697 0.084 -0.646 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -4.472 -0.753 -1.485 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -5.418 -0.166 -2.334 0.00 0.00 +0.066 A ATOM 14 C LIG 1 -5.624 1.203 -2.403 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -6.648 1.361 -3.363 0.00 0.00 +0.142 A ATOM 16 N LIG 1 -7.065 0.198 -3.869 0.00 0.00 -0.181 NA ATOM 17 C LIG 1 -4.843 2.046 -1.602 0.00 0.00 +0.012 A ATOM 18 N LIG 1 -6.289 -0.707 -3.243 0.00 0.00 -0.277 N ATOM 19 H LIG 1 -6.407 -1.685 -3.479 0.00 0.00 +0.189 HD ATOM 20 C LIG 1 -3.886 1.476 -0.745 0.00 0.00 +0.005 A ENDBRANCH 5 11 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 C LIG 1 0.641 -2.426 -0.520 0.00 0.00 +0.139 C BRANCH 21 26 ATOM 22 C LIG 1 3.917 0.387 0.161 0.00 0.00 +0.001 A ATOM 23 C LIG 1 3.754 -0.765 0.959 0.00 0.00 +0.047 A ATOM 24 CL LIG 1 4.811 -1.200 2.255 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 2.703 -1.671 0.732 0.00 0.00 +0.025 A ATOM 26 C LIG 1 1.791 -1.478 -0.306 0.00 0.00 -0.028 A ATOM 27 C LIG 1 1.947 -0.356 -1.120 0.00 0.00 +0.025 A ATOM 28 C LIG 1 2.990 0.553 -0.898 0.00 0.00 +0.047 A ATOM 29 CL LIG 1 3.079 1.880 -2.014 0.00 0.00 -0.083 Cl BRANCH 22 36 ATOM 30 O LIG 1 8.667 0.444 2.099 0.00 0.00 -0.275 OA ATOM 31 C LIG 1 7.625 0.768 1.536 0.00 0.00 +0.219 C ATOM 32 N LIG 1 6.692 1.549 2.170 0.00 0.00 -0.256 N ATOM 33 H LIG 1 6.905 1.768 3.134 0.00 0.00 +0.157 HD ATOM 34 C LIG 1 5.388 1.759 1.795 0.00 0.00 +0.227 C ATOM 35 O LIG 1 4.565 2.183 2.605 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 5.020 1.429 0.355 0.00 0.00 +0.108 C ATOM 37 C LIG 1 6.260 1.183 -0.515 0.00 0.00 +0.027 C ATOM 38 C LIG 1 7.266 0.268 0.158 0.00 0.00 +0.097 C ENDBRANCH 22 36 ENDBRANCH 21 26 ENDBRANCH 1 21 TORSDOF 5