REMARK Name = BDB029983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.896 2.554 -1.090 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.491 2.669 0.225 0.00 0.00 -0.228 N ATOM 3 H LIG 1 1.030 2.355 1.030 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 0.153 2.814 -2.032 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.111 0.567 -0.754 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.804 1.032 -0.532 0.00 0.00 +0.026 A ATOM 7 C LIG 1 2.274 2.072 -1.308 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.042 2.643 -2.319 0.00 0.00 +0.154 A ATOM 9 F LIG 1 2.555 3.654 -3.055 0.00 0.00 -0.203 F ATOM 10 C LIG 1 4.339 2.187 -2.547 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.310 2.893 -3.783 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 4.875 1.155 -1.770 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 6.890 -3.036 1.240 0.00 0.00 +0.150 C ATOM 14 N LIG 1 5.842 -2.089 0.957 0.00 0.00 -0.339 N ATOM 15 C LIG 1 5.824 -1.175 -0.060 0.00 0.00 +0.115 A ATOM 16 C LIG 1 4.624 -0.508 0.079 0.00 0.00 +0.089 A ATOM 17 N LIG 1 3.927 -1.006 1.157 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 4.684 -1.953 1.663 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 -0.946 3.035 0.481 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -1.367 3.623 -0.252 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -1.975 1.762 0.952 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.227 0.958 1.898 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -3.243 2.362 1.297 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.139 0.852 -0.585 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -3.216 -0.240 -0.607 0.00 0.00 +0.016 C ATOM 26 C LIG 1 -3.103 -1.292 0.510 0.00 0.00 +0.037 C ATOM 27 C LIG 1 -4.328 -2.225 0.569 0.00 0.00 +0.119 C ATOM 28 O LIG 1 -5.115 -2.046 -0.622 0.00 0.00 -0.373 OA ATOM 29 C LIG 1 -5.715 -0.749 -0.441 0.00 0.00 +0.119 C ATOM 30 C LIG 1 -6.127 -0.725 1.031 0.00 0.00 +0.034 C ATOM 31 C LIG 1 -5.301 -1.828 1.669 0.00 0.00 +0.034 C ATOM 32 C LIG 1 -4.649 0.307 -0.767 0.00 0.00 +0.037 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6