REMARK Name = BDB043471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.054 -0.774 1.286 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -1.085 -0.304 0.308 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -2.304 0.427 0.974 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.852 -0.364 2.029 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -1.896 -0.691 3.019 0.00 0.00 +0.215 C ATOM 6 C LIG 1 -0.455 -1.048 2.604 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.292 -1.558 3.442 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.523 0.599 -0.787 0.00 0.00 -0.024 A ATOM 9 C LIG 1 0.108 1.816 -0.473 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.596 2.648 -1.483 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.445 2.278 -2.817 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 1.061 3.293 -4.060 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.198 1.088 -3.149 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.684 0.254 -2.140 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.447 0.676 -0.003 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -3.671 1.966 -0.511 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -4.692 2.193 -1.434 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -4.943 3.778 -2.055 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.506 1.147 -1.861 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.299 -0.138 -1.361 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.276 -0.372 -0.440 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.218 -1.467 0.858 0.00 0.00 +0.099 C BRANCH 22 24 ATOM 23 C LIG 1 0.514 -3.144 -1.028 0.00 0.00 +0.006 C ATOM 24 C LIG 1 0.954 -2.928 0.412 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.142 -0.653 -0.051 0.00 0.00 +0.207 C BRANCH 25 26 ATOM 26 S LIG 1 3.801 -1.322 -0.129 0.00 0.00 +0.033 S ATOM 27 O LIG 1 3.821 -2.463 -1.020 0.00 0.00 -0.158 OA ATOM 28 O LIG 1 4.324 -1.415 1.216 0.00 0.00 -0.158 OA BRANCH 26 29 ATOM 29 N LIG 1 4.644 -0.057 -0.916 0.00 0.00 -0.187 NA ATOM 30 C LIG 1 6.111 -0.111 -0.702 0.00 0.00 +0.131 C ATOM 31 C LIG 1 4.314 0.141 -2.346 0.00 0.00 +0.131 C ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 C LIG 1 -1.936 0.298 4.188 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 C LIG 1 -0.893 1.379 4.115 0.00 0.00 +0.308 C ATOM 34 O LIG 1 -0.383 1.849 3.113 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -0.583 1.864 5.333 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 0.108 2.540 5.169 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10