REMARK Name = BDB028957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.687 -1.239 1.598 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.060 -1.866 0.441 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.227 -1.286 -0.004 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.807 -1.780 -1.236 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -2.074 -2.829 -1.804 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -0.905 -3.308 -1.228 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -2.563 -3.398 -3.040 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -3.834 -1.323 -1.728 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.583 -0.262 0.918 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -0.358 -2.871 -0.132 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.605 -0.262 1.900 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.715 0.649 0.937 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -3.516 2.021 1.143 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -4.609 2.901 1.166 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.905 2.414 0.984 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.100 1.044 0.786 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -7.693 0.415 0.560 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.016 0.165 0.763 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -4.355 4.336 1.414 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -4.916 4.962 2.301 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -3.423 4.922 0.600 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -3.120 4.485 -0.259 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -3.334 5.927 0.679 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.968 3.277 0.962 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.784 2.748 0.895 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.481 -1.574 2.390 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 2.242 -1.426 0.722 0.00 0.00 -0.283 N ATOM 28 H LIG 1 1.688 -2.166 0.283 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 1.723 -0.871 1.881 0.00 0.00 +0.237 C ATOM 30 O LIG 1 2.189 0.084 2.498 0.00 0.00 -0.274 OA BRANCH 27 37 ATOM 31 C LIG 1 8.308 1.806 -1.536 0.00 0.00 +0.172 C ATOM 32 N LIG 1 7.119 1.036 -1.259 0.00 0.00 -0.273 N ATOM 33 N LIG 1 6.766 0.046 -2.106 0.00 0.00 -0.171 NA ATOM 34 C LIG 1 5.641 -0.469 -1.582 0.00 0.00 +0.094 A ATOM 35 C LIG 1 5.312 0.241 -0.378 0.00 0.00 +0.022 A ATOM 36 C LIG 1 4.228 0.020 0.466 0.00 0.00 +0.036 A ATOM 37 C LIG 1 3.409 -1.036 0.009 0.00 0.00 +0.053 A ATOM 38 C LIG 1 3.723 -1.772 -1.203 0.00 0.00 +0.064 A ATOM 39 CL LIG 1 2.692 -3.081 -1.708 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 4.837 -1.520 -2.038 0.00 0.00 +0.052 A ATOM 41 C LIG 1 6.274 1.196 -0.198 0.00 0.00 +0.116 A ENDBRANCH 27 37 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 6