REMARK Name = BDB055821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.175 -1.121 1.109 0.00 0.00 +0.103 A ATOM 2 C LIG 1 -1.672 -1.289 -0.189 0.00 0.00 +0.143 A ATOM 3 C LIG 1 -0.925 -1.994 -1.136 0.00 0.00 +0.049 A ATOM 4 C LIG 1 0.349 -2.461 -0.812 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.884 -2.226 0.457 0.00 0.00 +0.049 A ATOM 6 C LIG 1 0.111 -1.583 1.425 0.00 0.00 +0.043 A ENDROOT BRANCH 1 8 ATOM 7 O LIG 1 -1.435 0.266 3.041 0.00 0.00 -0.245 OA ATOM 8 C LIG 1 -1.925 -0.444 2.184 0.00 0.00 +0.340 C BRANCH 8 9 ATOM 9 O LIG 1 -3.232 -0.748 2.176 0.00 0.00 -0.477 OA ATOM 10 H LIG 1 -3.595 -0.280 2.958 0.00 0.00 +0.295 HD ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 5 11 ATOM 11 N LIG 1 2.205 -2.687 0.722 0.00 0.00 -0.216 N ATOM 12 H LIG 1 2.640 -3.325 0.054 0.00 0.00 +0.174 HD BRANCH 11 13 ATOM 13 S LIG 1 3.352 -1.661 1.421 0.00 0.00 +0.074 S ATOM 14 O LIG 1 2.918 -1.345 2.765 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 4.652 -2.251 1.190 0.00 0.00 -0.150 OA BRANCH 13 16 ATOM 16 C LIG 1 3.244 -0.177 0.450 0.00 0.00 +0.127 A ATOM 17 C LIG 1 3.538 -0.170 -0.916 0.00 0.00 +0.069 A ATOM 18 CL LIG 1 3.998 -1.574 -1.811 0.00 0.00 -0.081 Cl ATOM 19 C LIG 1 3.428 1.024 -1.639 0.00 0.00 +0.042 A ATOM 20 C LIG 1 3.027 2.196 -0.999 0.00 0.00 +0.042 A ATOM 21 CL LIG 1 2.890 3.654 -1.900 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 2.732 2.193 0.361 0.00 0.00 +0.022 A ATOM 23 C LIG 1 2.843 1.007 1.090 0.00 0.00 +0.032 A ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 2 24 ATOM 24 O LIG 1 -2.896 -0.815 -0.590 0.00 0.00 -0.454 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.002 0.537 -0.822 0.00 0.00 +0.148 A ATOM 26 C LIG 1 -4.282 1.081 -0.722 0.00 0.00 +0.069 A ATOM 27 C LIG 1 -4.465 2.439 -0.955 0.00 0.00 +0.063 A ATOM 28 CL LIG 1 -6.024 3.144 -0.826 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 -3.361 3.208 -1.293 0.00 0.00 +0.131 A ATOM 30 N LIG 1 -2.107 2.711 -1.415 0.00 0.00 -0.258 NA ATOM 31 C LIG 1 -1.957 1.385 -1.181 0.00 0.00 +0.157 A ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 7