REMARK Name = BDB030807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.838 -2.755 -3.605 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.536 -2.079 -2.522 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.869 -1.821 -1.296 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.538 -1.132 -0.275 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.797 -0.762 0.874 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.446 -1.101 1.053 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.158 -1.869 0.065 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.984 -0.780 -0.425 0.00 0.00 +0.084 A ATOM 9 N LIG 1 -4.630 -0.315 0.721 0.00 0.00 -0.337 N ATOM 10 H LIG 1 -4.194 -0.585 1.595 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -5.469 0.869 0.836 0.00 0.00 +0.077 C ATOM 12 C LIG 1 -6.305 1.124 -0.412 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -6.803 -0.190 -0.987 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -5.899 -0.713 -1.951 0.00 0.00 -0.485 OA ATOM 15 C LIG 1 -4.580 -0.983 -1.626 0.00 0.00 +0.207 A ATOM 16 C LIG 1 -0.533 -2.208 -1.101 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -3.815 -1.606 -2.767 0.00 0.00 +0.295 A ATOM 18 O LIG 1 -4.356 -1.706 -3.872 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -4.611 2.019 1.306 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -3.617 2.704 0.397 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -4.826 3.455 0.887 0.00 0.00 +0.005 C ENDBRANCH 11 19 BRANCH 6 22 ATOM 22 N LIG 1 0.199 -0.732 2.250 0.00 0.00 -0.298 N ATOM 23 H LIG 1 -0.339 -0.076 2.807 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 1.584 -0.580 2.528 0.00 0.00 +0.147 A ATOM 25 C LIG 1 1.985 -0.344 3.836 0.00 0.00 +0.099 A ATOM 26 CL LIG 1 0.884 -0.170 5.145 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 3.338 -0.229 4.042 0.00 0.00 +0.137 A ATOM 28 N LIG 1 4.253 -0.331 3.059 0.00 0.00 -0.221 NA ATOM 29 C LIG 1 3.799 -0.574 1.822 0.00 0.00 +0.220 A ATOM 30 N LIG 1 2.493 -0.697 1.538 0.00 0.00 -0.198 NA BRANCH 29 31 ATOM 31 N LIG 1 4.703 -0.695 0.802 0.00 0.00 -0.293 N ATOM 32 C LIG 1 6.058 -0.177 0.915 0.00 0.00 +0.079 C ATOM 33 C LIG 1 6.046 1.356 0.796 0.00 0.00 +0.054 C ATOM 34 C LIG 1 4.787 1.916 0.118 0.00 0.00 +0.118 C ATOM 35 C LIG 1 4.097 0.982 -0.885 0.00 0.00 +0.054 C ATOM 36 C LIG 1 6.716 -0.804 -0.329 0.00 0.00 +0.024 C ATOM 37 C LIG 1 5.566 -1.027 -1.317 0.00 0.00 +0.024 C ATOM 38 C LIG 1 4.309 -0.512 -0.589 0.00 0.00 +0.079 C BRANCH 34 39 ATOM 39 O LIG 1 5.093 3.152 -0.528 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 5.417 3.765 0.155 0.00 0.00 +0.210 HD ENDBRANCH 34 39 ENDBRANCH 29 31 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 5