REMARK Name = BDB028405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.381 -1.291 0.899 0.00 0.00 +0.078 A ATOM 2 N LIG 1 -1.891 -2.487 1.362 0.00 0.00 -0.266 N ATOM 3 C LIG 1 -3.243 -2.980 1.222 0.00 0.00 +0.173 C ATOM 4 N LIG 1 -0.985 -3.250 2.002 0.00 0.00 -0.179 NA ATOM 5 C LIG 1 0.143 -2.545 1.920 0.00 0.00 +0.143 A ATOM 6 C LIG 1 -0.040 -1.317 1.254 0.00 0.00 +0.027 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 0.921 -0.281 0.946 0.00 0.00 -0.014 A ATOM 8 C LIG 1 1.920 -0.524 -0.007 0.00 0.00 +0.019 A ATOM 9 C LIG 1 2.838 0.480 -0.338 0.00 0.00 +0.012 A ATOM 10 C LIG 1 2.758 1.715 0.303 0.00 0.00 +0.050 A ATOM 11 C LIG 1 3.723 2.771 -0.043 0.00 0.00 +0.272 A ATOM 12 N LIG 1 4.648 2.450 -1.004 0.00 0.00 -0.242 N ATOM 13 H LIG 1 5.330 3.160 -1.254 0.00 0.00 +0.192 HD ATOM 14 N LIG 1 4.748 1.261 -1.656 0.00 0.00 -0.174 NA ATOM 15 O LIG 1 3.687 3.869 0.501 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 1.768 1.960 1.264 0.00 0.00 +0.014 A ATOM 17 C LIG 1 3.905 0.314 -1.359 0.00 0.00 +0.083 A ATOM 18 C LIG 1 0.848 0.962 1.583 0.00 0.00 +0.009 A BRANCH 17 19 ATOM 19 C LIG 1 4.038 -1.009 -2.115 0.00 0.00 +0.136 C BRANCH 19 20 ATOM 20 N LIG 1 4.758 -1.984 -1.292 0.00 0.00 -0.325 NA ATOM 21 H LIG 1 4.938 -2.817 -1.852 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 4.186 -2.285 -0.507 0.00 0.00 +0.119 HD ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 6 7 BRANCH 1 26 ATOM 23 C LIG 1 -4.865 2.262 1.077 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -3.858 1.475 0.290 0.00 0.00 -0.048 A ATOM 25 C LIG 1 -3.093 0.481 0.909 0.00 0.00 +0.014 A ATOM 26 C LIG 1 -2.165 -0.282 0.178 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -2.004 -0.046 -1.203 0.00 0.00 +0.079 A ATOM 28 C LIG 1 -2.784 0.940 -1.823 0.00 0.00 +0.059 A ATOM 29 CL LIG 1 -2.658 1.284 -3.514 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -3.707 1.689 -1.083 0.00 0.00 +0.024 A BRANCH 27 31 ATOM 31 C LIG 1 -1.059 -0.810 -1.969 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -0.281 -1.428 -2.570 0.00 0.00 -0.191 NA ENDBRANCH 27 31 ENDBRANCH 1 26 TORSDOF 5