REMARK Name = BDB030056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.476 0.896 -0.009 0.00 0.00 -0.228 N ATOM 2 H LIG 1 0.501 1.363 0.902 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 -0.693 0.315 -0.464 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -0.683 -0.546 -1.343 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.975 0.752 0.150 0.00 0.00 +0.075 A ATOM 6 C LIG 1 -2.036 1.704 1.166 0.00 0.00 +0.154 A ATOM 7 F LIG 1 -0.910 2.264 1.639 0.00 0.00 -0.203 F ATOM 8 C LIG 1 -3.266 2.082 1.703 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 -3.343 3.261 2.956 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -4.446 1.508 1.229 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -4.410 0.545 0.211 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.167 0.175 -0.323 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 -5.658 -0.036 -0.260 0.00 0.00 +0.089 A ATOM 14 N LIG 1 -6.891 0.362 0.211 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 -7.770 -0.373 -0.430 0.00 0.00 +0.199 A ATOM 16 N LIG 1 -7.160 -1.231 -1.296 0.00 0.00 -0.339 N ATOM 17 C LIG 1 -7.830 -2.178 -2.150 0.00 0.00 +0.150 C ATOM 18 C LIG 1 -5.811 -1.031 -1.203 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 1.774 0.167 -0.398 0.00 0.00 -0.108 NA ATOM 20 H LIG 1 1.571 -0.533 -1.131 0.00 0.00 +0.172 HD BRANCH 19 21 ATOM 21 S LIG 1 2.523 -0.646 0.911 0.00 0.00 +0.074 S ATOM 22 O LIG 1 2.077 -0.009 2.134 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 2.353 -2.064 0.680 0.00 0.00 -0.152 OA BRANCH 21 27 ATOM 24 C LIG 1 6.914 0.433 0.282 0.00 0.00 +0.120 A ATOM 25 C LIG 1 6.439 -0.819 -0.114 0.00 0.00 +0.047 A ATOM 26 C LIG 1 5.093 -1.153 0.072 0.00 0.00 +0.032 A ATOM 27 C LIG 1 4.223 -0.224 0.648 0.00 0.00 +0.107 A ATOM 28 C LIG 1 4.689 1.026 1.058 0.00 0.00 +0.032 A ATOM 29 C LIG 1 6.034 1.349 0.868 0.00 0.00 +0.047 A BRANCH 24 31 ATOM 30 C LIG 1 9.142 -0.015 -0.421 0.00 0.00 +0.277 C ATOM 31 O LIG 1 8.200 0.881 0.157 0.00 0.00 -0.495 OA ENDBRANCH 24 31 ENDBRANCH 21 27 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6