REMARK Name = BDB005402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.488 -0.589 0.715 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.622 -0.496 -0.379 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.600 -0.836 0.107 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.996 -0.946 -0.363 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.637 -1.461 0.897 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.703 -1.577 1.970 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.888 -1.957 3.115 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.439 -1.175 1.407 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.852 -1.052 1.791 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.991 -1.802 0.978 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.801 -2.055 -0.290 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.309 -2.082 -1.414 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.146 -2.303 -0.128 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -6.668 -2.465 -0.982 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -6.768 -2.407 1.087 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -6.066 -2.245 2.213 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.819 -2.376 3.755 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.656 -1.934 2.146 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.543 0.403 -0.810 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.665 1.487 0.078 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.145 2.723 -0.364 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.508 2.888 -1.698 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.098 4.410 -2.242 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.394 1.829 -2.594 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.913 0.594 -2.153 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 5.584 0.238 0.726 0.00 0.00 +0.218 A ATOM 27 N LIG 1 4.747 1.281 0.738 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 3.425 1.005 0.747 0.00 0.00 +0.230 A ATOM 29 C LIG 1 2.906 -0.274 0.713 0.00 0.00 +0.097 A ATOM 30 C LIG 1 3.856 -1.268 0.748 0.00 0.00 +0.131 A ATOM 31 N LIG 1 5.186 -1.040 0.738 0.00 0.00 -0.222 NA BRANCH 26 33 ATOM 32 C LIG 1 7.781 -0.376 1.411 0.00 0.00 +0.128 C ATOM 33 N LIG 1 6.935 0.556 0.699 0.00 0.00 -0.316 N ATOM 34 H LIG 1 7.003 1.520 1.004 0.00 0.00 +0.149 HD ENDBRANCH 26 33 BRANCH 28 35 ATOM 35 O LIG 1 2.526 2.058 0.781 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 3.146 3.332 0.924 0.00 0.00 +0.279 C ENDBRANCH 28 35 ENDBRANCH 1 29 BRANCH 2 37 ATOM 37 C LIG 1 0.899 -0.186 -1.778 0.00 0.00 +0.083 C ATOM 38 C LIG 1 2.025 -1.023 -2.387 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.096 1.304 -2.038 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6