REMARK Name = BDB056214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.461 -1.723 -1.695 0.00 0.00 +0.090 C ATOM 2 C LIG 1 -0.139 -0.978 -1.440 0.00 0.00 +0.034 C ATOM 3 C LIG 1 0.584 -1.475 -0.169 0.00 0.00 +0.072 C ATOM 4 C LIG 1 -0.422 -1.492 1.010 0.00 0.00 +0.099 C ATOM 5 N LIG 1 -1.620 -2.298 0.779 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 -2.456 -1.868 1.175 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.830 -2.733 -0.600 0.00 0.00 +0.093 C ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 1.804 -0.680 0.035 0.00 0.00 -0.283 NA ATOM 9 C LIG 1 3.043 -1.376 0.458 0.00 0.00 +0.033 C ATOM 10 C LIG 1 2.821 -2.502 1.490 0.00 0.00 +0.029 C ATOM 11 C LIG 1 3.664 -1.986 -0.818 0.00 0.00 +0.029 C ATOM 12 C LIG 1 4.094 -0.392 1.089 0.00 0.00 +0.135 C ATOM 13 N LIG 1 4.073 0.940 0.490 0.00 0.00 -0.267 N ATOM 14 C LIG 1 2.821 1.544 0.305 0.00 0.00 +0.234 C ATOM 15 O LIG 1 2.638 2.711 -0.040 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 1.632 0.639 0.654 0.00 0.00 +0.181 C BRANCH 13 17 ATOM 17 C LIG 1 5.293 1.621 0.171 0.00 0.00 +0.055 A ATOM 18 C LIG 1 6.465 1.574 0.955 0.00 0.00 +0.062 A ATOM 19 CL LIG 1 6.538 0.865 2.535 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 7.636 2.221 0.529 0.00 0.00 +0.022 A ATOM 21 C LIG 1 7.660 2.932 -0.668 0.00 0.00 +0.002 A ATOM 22 C LIG 1 6.509 3.010 -1.441 0.00 0.00 +0.002 A ATOM 23 C LIG 1 5.340 2.365 -1.023 0.00 0.00 +0.025 A ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 26 ATOM 24 N LIG 1 -2.885 0.147 -0.998 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -2.407 0.044 -0.116 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.634 -0.791 -1.972 0.00 0.00 +0.218 C ATOM 27 O LIG 1 -3.317 -0.906 -2.987 0.00 0.00 -0.275 OA BRANCH 24 28 ATOM 28 C LIG 1 -4.094 0.958 -1.002 0.00 0.00 +0.103 C BRANCH 28 29 ATOM 29 C LIG 1 -5.120 0.279 -0.108 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -5.073 0.371 1.293 0.00 0.00 +0.025 A ATOM 31 C LIG 1 -6.012 -0.302 2.077 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 -5.936 -0.172 3.792 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -7.001 -1.083 1.486 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -7.050 -1.198 0.099 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.113 -0.527 -0.691 0.00 0.00 +0.005 A ENDBRANCH 28 29 BRANCH 28 37 ATOM 36 C LIG 1 -4.933 3.355 -0.727 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -3.746 2.407 -0.614 0.00 0.00 +0.024 C ENDBRANCH 28 37 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 6