REMARK Name = BDB030203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.699 2.398 -2.344 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.576 2.431 -2.878 0.00 0.00 -0.228 N ATOM 3 H LIG 1 0.596 2.551 -3.891 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -1.681 2.736 -2.999 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -2.075 0.420 0.562 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -1.882 0.956 -0.723 0.00 0.00 +0.024 A ATOM 7 C LIG 1 -0.876 1.901 -0.966 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -0.074 2.352 0.078 0.00 0.00 +0.154 A ATOM 9 F LIG 1 0.865 3.289 -0.135 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -0.253 1.833 1.357 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 0.750 2.352 2.658 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -1.242 0.874 1.599 0.00 0.00 +0.031 A BRANCH 5 16 ATOM 13 C LIG 1 -6.062 -1.186 3.163 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -5.042 -1.404 2.085 0.00 0.00 -0.050 A ATOM 15 C LIG 1 -4.056 -0.435 1.837 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -3.110 -0.597 0.810 0.00 0.00 -0.018 A ATOM 17 C LIG 1 -3.183 -1.757 0.022 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -4.170 -2.719 0.249 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -5.098 -2.541 1.274 0.00 0.00 +0.003 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 20 ATOM 20 N LIG 1 1.634 1.524 -2.312 0.00 0.00 -0.112 NA ATOM 21 H LIG 1 2.492 1.972 -1.959 0.00 0.00 +0.171 HD BRANCH 20 22 ATOM 22 S LIG 1 1.840 0.024 -3.062 0.00 0.00 +0.047 S ATOM 23 O LIG 1 0.765 -0.837 -2.613 0.00 0.00 -0.157 OA ATOM 24 O LIG 1 2.051 0.284 -4.471 0.00 0.00 -0.157 OA BRANCH 22 25 ATOM 25 C LIG 1 3.372 -0.565 -2.357 0.00 0.00 +0.219 C BRANCH 25 26 ATOM 26 C LIG 1 3.375 -0.420 -0.843 0.00 0.00 +0.154 C ATOM 27 O LIG 1 3.680 0.961 -0.544 0.00 0.00 -0.372 OA ATOM 28 C LIG 1 4.243 1.154 0.765 0.00 0.00 +0.175 C ATOM 29 C LIG 1 3.930 0.013 1.741 0.00 0.00 +0.109 C ATOM 30 N LIG 1 4.442 -1.283 1.266 0.00 0.00 -0.311 NA ATOM 31 H LIG 1 3.885 -2.032 1.680 0.00 0.00 +0.122 HD ATOM 32 C LIG 1 4.409 -1.369 -0.203 0.00 0.00 +0.114 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 2 20 TORSDOF 6