REMARK Name = BDB055178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.907 0.773 0.177 0.00 0.00 +0.090 C ATOM 2 C LIG 1 -0.430 0.382 -0.458 0.00 0.00 +0.034 C ATOM 3 C LIG 1 -1.582 1.226 0.146 0.00 0.00 +0.072 C ATOM 4 C LIG 1 -1.262 1.656 1.613 0.00 0.00 +0.099 C ATOM 5 N LIG 1 -0.434 0.685 2.324 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 -0.313 0.955 3.299 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 0.872 0.478 1.687 0.00 0.00 +0.093 C ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 -2.865 0.535 -0.119 0.00 0.00 -0.283 NA ATOM 9 C LIG 1 -4.042 1.366 -0.456 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -4.575 2.214 0.714 0.00 0.00 +0.029 C ATOM 11 C LIG 1 -3.748 2.319 -1.642 0.00 0.00 +0.029 C ATOM 12 C LIG 1 -5.145 0.395 -0.960 0.00 0.00 +0.135 C ATOM 13 N LIG 1 -5.482 -0.682 -0.027 0.00 0.00 -0.267 N ATOM 14 C LIG 1 -4.436 -1.327 0.640 0.00 0.00 +0.234 C ATOM 15 O LIG 1 -4.538 -2.446 1.153 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -3.165 -0.505 0.894 0.00 0.00 +0.181 C BRANCH 13 17 ATOM 17 C LIG 1 -6.707 -1.375 -0.303 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -7.961 -0.751 -0.149 0.00 0.00 +0.062 A ATOM 19 CL LIG 1 -8.136 0.834 0.527 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -9.140 -1.436 -0.470 0.00 0.00 +0.022 A ATOM 21 C LIG 1 -9.087 -2.748 -0.938 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -7.856 -3.381 -1.078 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -6.676 -2.702 -0.761 0.00 0.00 +0.025 A ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 26 ATOM 24 N LIG 1 3.312 0.481 -0.034 0.00 0.00 -0.308 N ATOM 25 H LIG 1 3.374 1.284 0.577 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.079 0.052 -0.477 0.00 0.00 +0.218 C ATOM 27 O LIG 1 1.947 -0.819 -1.330 0.00 0.00 -0.275 OA BRANCH 24 28 ATOM 28 C LIG 1 4.558 -0.067 -0.562 0.00 0.00 +0.103 C BRANCH 28 29 ATOM 29 C LIG 1 5.640 0.985 -0.375 0.00 0.00 -0.027 A ATOM 30 C LIG 1 6.042 1.765 -1.473 0.00 0.00 +0.005 A ATOM 31 C LIG 1 7.011 2.759 -1.327 0.00 0.00 +0.000 A ATOM 32 C LIG 1 7.584 2.998 -0.081 0.00 0.00 +0.000 A ATOM 33 C LIG 1 7.183 2.247 1.022 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.214 1.252 0.879 0.00 0.00 +0.005 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 4.858 -1.446 0.076 0.00 0.00 +0.030 C BRANCH 35 37 ATOM 36 C LIG 1 5.817 -3.759 -0.128 0.00 0.00 +0.007 C ATOM 37 C LIG 1 5.811 -2.351 -0.736 0.00 0.00 -0.015 C ATOM 38 C LIG 1 7.245 -1.829 -0.804 0.00 0.00 +0.007 C ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 7