REMARK Name = BDB012688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.796 -1.397 0.536 0.00 0.00 -0.262 N ATOM 2 C LIG 1 -2.200 -0.090 0.439 0.00 0.00 +0.071 A ATOM 3 C LIG 1 -1.021 0.638 0.312 0.00 0.00 +0.042 A ATOM 4 C LIG 1 -1.098 2.042 0.190 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -2.354 2.674 0.185 0.00 0.00 -0.050 A ATOM 6 C LIG 1 -3.516 1.908 0.327 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -2.440 4.169 0.088 0.00 0.00 +0.044 C ATOM 8 C LIG 1 0.029 -0.333 0.346 0.00 0.00 +0.153 A ATOM 9 C LIG 1 -3.464 0.515 0.450 0.00 0.00 +0.028 A ATOM 10 N LIG 1 -0.463 -1.567 0.481 0.00 0.00 -0.155 NA ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -3.062 -3.146 -0.649 0.00 0.00 +0.029 C ATOM 12 C LIG 1 -2.643 -2.564 0.689 0.00 0.00 +0.141 C ENDBRANCH 1 12 BRANCH 8 13 ATOM 13 N LIG 1 1.333 0.025 0.246 0.00 0.00 -0.296 N ATOM 14 H LIG 1 1.526 1.024 0.147 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 2.525 -0.737 0.250 0.00 0.00 +0.065 A ATOM 16 C LIG 1 3.792 -0.124 0.132 0.00 0.00 +0.083 A ATOM 17 C LIG 1 4.964 -0.895 0.138 0.00 0.00 +0.036 A ATOM 18 C LIG 1 4.849 -2.264 0.263 0.00 0.00 +0.111 A ATOM 19 N LIG 1 3.670 -2.897 0.379 0.00 0.00 -0.261 NA ATOM 20 C LIG 1 2.548 -2.127 0.370 0.00 0.00 +0.134 A BRANCH 16 21 ATOM 21 C LIG 1 3.892 1.353 -0.002 0.00 0.00 +0.339 C ATOM 22 O LIG 1 2.952 2.129 -0.022 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 O LIG 1 5.158 1.797 -0.105 0.00 0.00 -0.477 OA ATOM 24 H LIG 1 5.070 2.770 -0.185 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 16 21 ENDBRANCH 13 15 ENDBRANCH 8 13 TORSDOF 5