REMARK Name = BDB012561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.188 -1.119 -0.866 0.00 0.00 +0.067 A ATOM 2 C LIG 1 1.840 -0.770 -0.652 0.00 0.00 +0.072 A ATOM 3 C LIG 1 0.536 -1.341 -0.433 0.00 0.00 +0.254 C ATOM 4 N LIG 1 -0.366 -0.231 -0.338 0.00 0.00 -0.253 N ATOM 5 C LIG 1 0.358 1.080 -0.431 0.00 0.00 +0.159 C ATOM 6 O LIG 1 0.293 -2.533 -0.352 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 1.735 0.588 -0.652 0.00 0.00 +0.057 A ATOM 8 N LIG 1 2.952 1.141 -0.852 0.00 0.00 -0.350 N ATOM 9 C LIG 1 3.268 2.547 -0.923 0.00 0.00 +0.148 C ATOM 10 C LIG 1 3.858 0.106 -0.982 0.00 0.00 +0.099 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.755 -0.343 -0.224 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -2.391 -1.516 -0.023 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -3.776 -1.555 0.093 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -4.584 -0.438 0.017 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -5.842 -0.791 0.171 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -5.877 -2.154 0.351 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -3.963 0.829 -0.210 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -4.761 2.103 -0.326 0.00 0.00 +0.047 C ATOM 19 C LIG 1 -4.641 -2.608 0.302 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -4.214 -4.018 0.444 0.00 0.00 +0.088 C ATOM 21 C LIG 1 -2.612 0.852 -0.327 0.00 0.00 +0.032 A ENDBRANCH 4 11 BRANCH 5 22 ATOM 22 C LIG 1 0.255 1.943 0.817 0.00 0.00 -0.021 A ATOM 23 C LIG 1 0.369 1.397 2.108 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.287 2.214 3.238 0.00 0.00 +0.020 A ATOM 25 C LIG 1 0.096 3.585 3.090 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -0.001 4.592 4.481 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -0.012 4.147 1.820 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.070 3.332 0.689 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 32 ATOM 29 C LIG 1 5.810 -3.782 -0.747 0.00 0.00 +0.128 C ATOM 30 N LIG 1 5.129 -2.515 -0.796 0.00 0.00 -0.314 N ATOM 31 H LIG 1 5.589 -1.705 -0.408 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 3.761 -2.458 -0.973 0.00 0.00 +0.246 C ATOM 33 O LIG 1 3.081 -3.454 -1.190 0.00 0.00 -0.270 OA ENDBRANCH 1 32 TORSDOF 3