REMARK Name = BDB055788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.333 -1.132 -0.193 0.00 0.00 +0.103 A ATOM 2 C LIG 1 -1.199 -0.018 -1.032 0.00 0.00 +0.143 A ATOM 3 C LIG 1 0.062 0.339 -1.527 0.00 0.00 +0.049 A ATOM 4 C LIG 1 1.190 -0.391 -1.154 0.00 0.00 +0.028 A ATOM 5 C LIG 1 1.058 -1.490 -0.308 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -0.195 -1.864 0.177 0.00 0.00 +0.043 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.659 -1.505 0.352 0.00 0.00 +0.343 C ATOM 8 O LIG 1 -3.521 -0.707 0.674 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 -2.746 -2.858 0.413 0.00 0.00 -0.461 OA BRANCH 9 11 ATOM 10 C LIG 1 -4.992 -3.510 -0.214 0.00 0.00 +0.048 C ATOM 11 C LIG 1 -3.987 -3.376 0.915 0.00 0.00 +0.229 C ENDBRANCH 9 11 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 5 12 ATOM 12 N LIG 1 2.221 -2.191 0.111 0.00 0.00 -0.216 N ATOM 13 H LIG 1 2.204 -3.210 0.064 0.00 0.00 +0.174 HD BRANCH 12 14 ATOM 14 S LIG 1 2.970 -1.683 1.544 0.00 0.00 +0.072 S ATOM 15 O LIG 1 1.958 -1.227 2.472 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 3.900 -2.732 1.903 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 3.926 -0.287 1.003 0.00 0.00 +0.109 A ATOM 18 C LIG 1 5.115 -0.503 0.299 0.00 0.00 +0.030 A ATOM 19 C LIG 1 5.872 0.592 -0.122 0.00 0.00 +0.022 A ATOM 20 C LIG 1 5.442 1.887 0.171 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 6.376 3.234 -0.352 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 4.262 2.100 0.886 0.00 0.00 +0.022 A ATOM 23 C LIG 1 3.501 1.009 1.310 0.00 0.00 +0.030 A ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 5 12 BRANCH 2 24 ATOM 24 O LIG 1 -2.316 0.671 -1.449 0.00 0.00 -0.454 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.360 2.010 -1.148 0.00 0.00 +0.148 A ATOM 26 C LIG 1 -2.037 2.531 0.105 0.00 0.00 +0.069 A ATOM 27 C LIG 1 -2.138 3.903 0.306 0.00 0.00 +0.063 A ATOM 28 CL LIG 1 -1.732 4.593 1.825 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 -2.569 4.702 -0.744 0.00 0.00 +0.131 A ATOM 30 N LIG 1 -2.909 4.223 -1.966 0.00 0.00 -0.258 NA ATOM 31 C LIG 1 -2.809 2.882 -2.132 0.00 0.00 +0.157 A ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 8