REMARK Name = BDB029989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.824 -0.141 -1.415 0.00 0.00 +0.262 C ATOM 2 N LIG 1 1.672 -0.827 -1.758 0.00 0.00 -0.228 N ATOM 3 H LIG 1 1.461 -1.738 -1.341 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 2.936 1.068 -1.615 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 6.189 -0.878 0.153 0.00 0.00 +0.004 A ATOM 6 C LIG 1 5.106 -0.215 -0.443 0.00 0.00 +0.026 A ATOM 7 C LIG 1 3.930 -0.907 -0.783 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.844 -2.274 -0.519 0.00 0.00 +0.154 A ATOM 9 F LIG 1 2.729 -2.955 -0.828 0.00 0.00 -0.203 F ATOM 10 C LIG 1 4.915 -2.943 0.071 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 4.812 -4.632 0.395 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.079 -2.253 0.404 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 9.683 2.560 0.955 0.00 0.00 +0.150 C ATOM 14 N LIG 1 8.952 1.322 0.866 0.00 0.00 -0.339 N ATOM 15 C LIG 1 7.677 1.164 0.397 0.00 0.00 +0.115 A ATOM 16 C LIG 1 7.417 -0.186 0.514 0.00 0.00 +0.089 A ATOM 17 N LIG 1 8.511 -0.835 1.043 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 9.415 0.097 1.243 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 0.447 0.045 -2.063 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 0.734 1.035 -2.134 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -0.793 -0.092 -0.888 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.677 1.073 -0.042 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.708 -1.436 -0.356 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.233 0.055 -1.943 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -3.592 0.066 -1.226 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -3.902 1.409 -0.538 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -4.897 1.285 0.620 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -5.932 0.188 0.369 0.00 0.00 +0.076 C ATOM 29 C LIG 1 -5.265 -1.187 0.207 0.00 0.00 +0.021 C ATOM 30 C LIG 1 -3.810 -1.111 -0.272 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 -6.869 0.165 1.503 0.00 0.00 -0.192 NA ATOM 32 H LIG 1 -6.503 -0.124 2.412 0.00 0.00 +0.148 HD BRANCH 31 33 ATOM 33 S LIG 1 -8.450 -0.338 1.262 0.00 0.00 +0.027 S ATOM 34 O LIG 1 -8.477 -1.260 0.150 0.00 0.00 -0.158 OA ATOM 35 O LIG 1 -8.950 -0.702 2.569 0.00 0.00 -0.158 OA ATOM 36 C LIG 1 -9.233 1.184 0.775 0.00 0.00 +0.214 C ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 8