REMARK Name = BDB040578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.014 1.251 1.463 0.00 0.00 -0.028 A ATOM 2 C LIG 1 1.133 1.711 0.766 0.00 0.00 +0.025 A ATOM 3 C LIG 1 2.419 1.218 1.041 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 3.674 1.876 0.052 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 2.633 0.240 2.035 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.478 -0.238 2.704 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 1.545 -1.496 3.898 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 0.197 0.260 2.425 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.001 -0.339 2.404 0.00 0.00 +0.108 C ATOM 10 C LIG 1 5.166 0.640 2.412 0.00 0.00 +0.227 C ATOM 11 O LIG 1 5.185 1.636 3.133 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 6.215 0.371 1.566 0.00 0.00 -0.256 N ATOM 13 H LIG 1 6.973 1.039 1.588 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 6.230 -0.490 0.498 0.00 0.00 +0.219 C ATOM 15 O LIG 1 7.155 -0.481 -0.310 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 5.025 -1.382 0.331 0.00 0.00 +0.097 C ATOM 17 C LIG 1 4.340 -1.637 1.661 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 -1.360 1.771 1.133 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 -1.916 1.419 -1.251 0.00 0.00 +0.225 C ATOM 20 N LIG 1 -1.945 1.000 0.063 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -2.353 0.102 0.292 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -1.411 2.498 -1.562 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 -2.503 0.435 -2.294 0.00 0.00 +0.090 C ATOM 24 C LIG 1 -2.292 1.044 -3.703 0.00 0.00 +0.027 C ATOM 25 C LIG 1 -1.698 -0.881 -2.259 0.00 0.00 +0.027 C BRANCH 23 27 ATOM 26 C LIG 1 -4.576 -0.533 -0.938 0.00 0.00 +0.183 A ATOM 27 C LIG 1 -3.976 0.191 -2.007 0.00 0.00 +0.139 A ATOM 28 N LIG 1 -4.929 0.666 -2.828 0.00 0.00 -0.079 NA ATOM 29 O LIG 1 -6.138 0.266 -2.299 0.00 0.00 -0.359 OA ATOM 30 C LIG 1 -5.924 -0.450 -1.169 0.00 0.00 +0.276 A BRANCH 26 32 ATOM 31 C LIG 1 -4.756 -1.893 0.958 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -3.921 -1.141 0.081 0.00 0.00 -0.490 OA ENDBRANCH 26 32 ENDBRANCH 23 27 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 6