REMARK Name = BDB008256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.255 -0.546 0.051 0.00 0.00 +0.128 A ATOM 2 N LIG 1 -0.353 -1.065 0.901 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 0.890 -0.553 0.925 0.00 0.00 +0.128 A ATOM 4 C LIG 1 1.274 0.494 0.095 0.00 0.00 +0.052 A ATOM 5 C LIG 1 0.339 1.054 -0.780 0.00 0.00 -0.009 A ATOM 6 C LIG 1 -0.949 0.513 -0.797 0.00 0.00 +0.052 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.714 2.149 -1.696 0.00 0.00 +0.013 A ATOM 8 C LIG 1 0.571 3.546 -1.334 0.00 0.00 +0.028 A ATOM 9 C LIG 1 0.974 4.472 -2.329 0.00 0.00 +0.075 A ATOM 10 C LIG 1 0.890 5.837 -2.115 0.00 0.00 +0.048 A ATOM 11 C LIG 1 0.411 6.360 -0.925 0.00 0.00 +0.044 A ATOM 12 C LIG 1 0.004 5.509 0.082 0.00 0.00 +0.040 A ATOM 13 CL LIG 1 0.324 8.062 -0.703 0.00 0.00 -0.083 Cl ATOM 14 N LIG 1 1.457 4.125 -3.525 0.00 0.00 -0.250 NA ATOM 15 C LIG 1 1.587 2.821 -3.849 0.00 0.00 +0.058 A ATOM 16 C LIG 1 2.146 2.550 -5.216 0.00 0.00 +0.067 C ATOM 17 C LIG 1 0.079 4.125 -0.111 0.00 0.00 +0.052 A ATOM 18 CL LIG 1 -0.469 3.199 1.248 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 1.230 1.807 -2.971 0.00 0.00 +0.070 A ATOM 20 CL LIG 1 1.424 0.148 -3.453 0.00 0.00 -0.081 Cl ENDBRANCH 5 7 BRANCH 1 22 ATOM 21 C LIG 1 -3.060 -2.163 0.612 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -2.562 -1.031 -0.006 0.00 0.00 -0.269 N ATOM 23 H LIG 1 -3.219 -0.596 -0.644 0.00 0.00 +0.156 HD ATOM 24 O LIG 1 -2.444 -2.993 1.268 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -4.593 -2.260 0.405 0.00 0.00 +0.137 C ATOM 26 C LIG 1 -5.150 -3.625 0.801 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 -4.577 -2.774 -2.005 0.00 0.00 +0.101 C ATOM 28 N LIG 1 -4.974 -1.817 -0.970 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 -5.992 -1.739 -0.996 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 22 BRANCH 3 30 ATOM 30 N LIG 1 1.867 -1.054 1.789 0.00 0.00 -0.265 N ATOM 31 H LIG 1 2.798 -0.656 1.749 0.00 0.00 +0.157 HD ATOM 32 C LIG 1 1.711 -2.055 2.722 0.00 0.00 +0.268 C ATOM 33 O LIG 1 0.702 -2.683 3.009 0.00 0.00 -0.268 OA BRANCH 32 34 ATOM 34 C LIG 1 2.988 -2.353 3.452 0.00 0.00 +0.126 A ATOM 35 N LIG 1 4.070 -1.589 3.110 0.00 0.00 -0.249 NA ATOM 36 C LIG 1 5.223 -1.864 3.768 0.00 0.00 +0.131 A ATOM 37 C LIG 1 5.350 -2.851 4.738 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 6.854 -3.133 5.513 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 4.233 -3.614 5.061 0.00 0.00 +0.024 A ATOM 40 C LIG 1 3.026 -3.363 4.408 0.00 0.00 +0.034 A ENDBRANCH 32 34 ENDBRANCH 3 30 TORSDOF 6