REMARK Name = BDB056565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.164 0.784 -0.852 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.375 -0.298 0.121 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.909 -0.082 0.091 0.00 0.00 +0.099 C ATOM 4 C LIG 1 -2.632 -0.647 1.282 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -3.513 -1.633 0.861 0.00 0.00 +0.129 A ATOM 6 N LIG 1 -4.313 -2.353 1.647 0.00 0.00 -0.240 NA ATOM 7 C LIG 1 -4.214 -2.059 2.965 0.00 0.00 +0.113 A ATOM 8 C LIG 1 -3.361 -1.089 3.495 0.00 0.00 +0.020 A ATOM 9 N LIG 1 -3.449 -1.763 -0.510 0.00 0.00 -0.269 N ATOM 10 H LIG 1 -4.020 -2.413 -1.026 0.00 0.00 +0.156 HD ATOM 11 C LIG 1 -2.546 -0.359 2.631 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.555 -0.867 -1.067 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -2.309 -0.755 -2.258 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.966 1.445 -0.059 0.00 0.00 +0.075 C ATOM 15 N LIG 1 -0.942 1.767 -1.068 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -1.318 1.594 -2.001 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 0.148 -1.712 -0.079 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.492 -2.481 1.046 0.00 0.00 +0.145 A ATOM 19 F LIG 1 0.345 -1.949 2.269 0.00 0.00 -0.204 F ATOM 20 C LIG 1 0.992 -3.778 0.916 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 1.422 -4.696 2.308 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 1.152 -4.338 -0.348 0.00 0.00 +0.023 A ATOM 23 C LIG 1 0.811 -3.596 -1.477 0.00 0.00 +0.002 A ATOM 24 C LIG 1 0.315 -2.295 -1.345 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 27 ATOM 25 N LIG 1 2.521 0.632 -0.293 0.00 0.00 -0.281 N ATOM 26 H LIG 1 2.416 -0.285 -0.716 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.412 1.463 -0.233 0.00 0.00 +0.235 C ATOM 28 O LIG 1 1.384 2.575 0.283 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 4.725 -0.223 0.126 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.815 0.853 0.225 0.00 0.00 +0.076 A ATOM 31 C LIG 1 4.220 2.049 0.818 0.00 0.00 +0.028 A ATOM 32 C LIG 1 5.522 2.182 1.308 0.00 0.00 +0.017 A ATOM 33 C LIG 1 6.427 1.121 1.207 0.00 0.00 +0.062 A ATOM 34 C LIG 1 6.027 -0.084 0.613 0.00 0.00 +0.062 A BRANCH 29 36 ATOM 35 C LIG 1 5.044 -2.522 -0.436 0.00 0.00 +0.277 C ATOM 36 O LIG 1 4.223 -1.360 -0.469 0.00 0.00 -0.493 OA ENDBRANCH 29 36 BRANCH 33 37 ATOM 37 C LIG 1 7.797 1.316 1.740 0.00 0.00 +0.337 C ATOM 38 O LIG 1 8.223 2.328 2.266 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 8.575 0.229 1.591 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 9.432 0.504 1.983 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 14 41 ATOM 41 C LIG 1 -3.299 2.224 -0.144 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -4.274 2.291 -1.358 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -3.582 2.542 -2.702 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -5.219 3.496 -1.096 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -5.176 1.052 -1.466 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 14 41 TORSDOF 8