REMARK Name = BDB032000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.687 -0.630 -1.265 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -0.848 -0.773 -2.590 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.243 -1.855 -3.431 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -1.721 0.203 -3.307 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -1.836 0.116 -4.529 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -2.377 1.162 -2.533 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -3.264 2.088 -3.232 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.232 1.264 -1.142 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.391 0.399 -0.526 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.130 0.571 0.934 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -1.610 -0.467 1.706 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -2.020 -1.269 1.244 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -0.508 1.538 1.363 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -1.356 -0.546 3.107 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -1.617 -1.818 3.866 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -0.207 -1.367 3.624 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -2.903 2.251 -0.427 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -2.815 3.174 -0.851 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.203 2.101 0.126 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -4.902 3.250 0.533 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -4.364 4.458 0.301 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.150 3.180 1.146 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -6.717 1.933 1.379 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -8.577 1.797 2.294 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -6.041 0.770 1.004 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.786 0.856 0.389 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.056 -1.514 -0.501 0.00 0.00 -0.453 OA BRANCH 27 32 ATOM 28 C LIG 1 4.230 -1.342 -0.428 0.00 0.00 +0.051 A ATOM 29 C LIG 1 3.562 -2.538 -0.169 0.00 0.00 +0.048 A ATOM 30 C LIG 1 2.166 -2.567 -0.203 0.00 0.00 +0.085 A ATOM 31 CL LIG 1 1.372 -4.070 0.116 0.00 0.00 -0.080 Cl ATOM 32 C LIG 1 1.433 -1.408 -0.496 0.00 0.00 +0.147 A ATOM 33 C LIG 1 2.112 -0.205 -0.715 0.00 0.00 +0.049 A ATOM 34 C LIG 1 3.509 -0.175 -0.678 0.00 0.00 +0.028 A BRANCH 28 35 ATOM 35 N LIG 1 5.659 -1.285 -0.358 0.00 0.00 -0.207 N ATOM 36 H LIG 1 6.093 -2.183 -0.575 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 6.264 -0.826 1.147 0.00 0.00 +0.109 S ATOM 38 O LIG 1 5.752 0.466 1.529 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 6.207 -1.976 2.014 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 8.176 0.524 -0.144 0.00 0.00 +0.129 C ATOM 41 N LIG 1 7.874 -0.632 0.714 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 8.433 -0.629 1.569 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 9