REMARK Name = BDB061037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.557 -3.154 0.123 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.158 -2.658 0.361 0.00 0.00 -0.024 A ATOM 3 C LIG 1 0.863 -1.430 0.977 0.00 0.00 +0.110 A ATOM 4 C LIG 1 -0.469 -1.046 1.206 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -1.529 -1.866 0.811 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -1.244 -3.077 0.186 0.00 0.00 +0.024 A ATOM 7 C LIG 1 0.082 -3.471 -0.029 0.00 0.00 +0.007 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -2.827 -1.400 1.074 0.00 0.00 -0.284 N ATOM 9 H LIG 1 -2.916 -0.509 1.560 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -4.040 -1.996 0.769 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -4.189 -3.110 0.274 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.250 -1.187 1.281 0.00 0.00 +0.194 C ATOM 13 C LIG 1 -5.588 -1.622 2.705 0.00 0.00 +0.043 C BRANCH 12 14 ATOM 14 N LIG 1 -4.987 0.268 1.185 0.00 0.00 -0.216 N ATOM 15 C LIG 1 -5.417 0.956 0.046 0.00 0.00 +0.288 A ATOM 16 O LIG 1 -6.010 0.409 -0.881 0.00 0.00 -0.265 OA ATOM 17 C LIG 1 -5.125 2.419 0.011 0.00 0.00 +0.126 A ATOM 18 CL LIG 1 -5.708 3.304 -1.355 0.00 0.00 -0.076 Cl ATOM 19 C LIG 1 -4.442 2.990 1.004 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 -4.022 4.649 1.113 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 -3.991 2.114 2.090 0.00 0.00 +0.154 A ATOM 22 N LIG 1 -4.222 0.845 2.183 0.00 0.00 -0.174 NA ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 5 8 BRANCH 3 23 ATOM 23 S LIG 1 2.139 -0.299 1.502 0.00 0.00 +0.059 S ATOM 24 O LIG 1 3.114 -1.050 2.259 0.00 0.00 -0.153 OA ATOM 25 O LIG 1 1.506 0.883 2.052 0.00 0.00 -0.153 OA BRANCH 23 26 ATOM 26 N LIG 1 2.846 0.134 0.051 0.00 0.00 -0.190 NA ATOM 27 H LIG 1 3.875 0.134 0.076 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 2.264 1.230 -0.735 0.00 0.00 +0.112 C BRANCH 28 29 ATOM 29 C LIG 1 2.920 1.291 -2.119 0.00 0.00 +0.072 C BRANCH 29 30 ATOM 30 C LIG 1 4.367 1.734 -2.086 0.00 0.00 +0.043 A ATOM 31 N LIG 1 5.157 1.239 -1.097 0.00 0.00 -0.260 NA ATOM 32 C LIG 1 6.457 1.608 -1.093 0.00 0.00 +0.111 A ATOM 33 C LIG 1 7.023 2.442 -2.040 0.00 0.00 +0.020 A ATOM 34 C LIG 1 6.209 2.926 -3.056 0.00 0.00 +0.003 A ATOM 35 C LIG 1 4.865 2.565 -3.086 0.00 0.00 +0.023 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 3 23 TORSDOF 8