REMARK Name = BDB017886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.054 -0.252 0.773 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.381 0.784 -0.009 0.00 0.00 +0.193 C ATOM 3 C LIG 1 0.570 -0.008 -0.873 0.00 0.00 +0.019 A ATOM 4 C LIG 1 0.447 -1.362 -0.581 0.00 0.00 +0.045 A ATOM 5 C LIG 1 1.193 -2.342 -1.217 0.00 0.00 +0.020 A ATOM 6 C LIG 1 2.111 -1.945 -2.206 0.00 0.00 -0.016 A ATOM 7 C LIG 1 2.239 -0.557 -2.493 0.00 0.00 +0.007 A ATOM 8 C LIG 1 1.480 0.415 -1.829 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -0.567 -1.516 0.470 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -0.886 -2.594 0.937 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 0.389 1.784 0.874 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.450 1.355 1.700 0.00 0.00 +0.010 A ATOM 13 C LIG 1 2.151 2.256 2.506 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.800 3.601 2.506 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 2.654 4.710 3.505 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 0.759 4.055 1.702 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.059 3.155 0.893 0.00 0.00 +0.010 A ENDBRANCH 2 11 BRANCH 6 18 ATOM 18 C LIG 1 2.978 -2.941 -2.977 0.00 0.00 +0.085 C ATOM 19 C LIG 1 4.463 -2.747 -2.635 0.00 0.00 +0.046 C ATOM 20 C LIG 1 2.601 -4.419 -2.784 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 2.823 -2.671 -4.380 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 1.870 -2.579 -4.547 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 6 18 BRANCH 1 24 ATOM 23 C LIG 1 -3.220 -0.916 1.868 0.00 0.00 +0.033 C ATOM 24 C LIG 1 -2.035 0.062 1.822 0.00 0.00 +0.107 C BRANCH 24 25 ATOM 25 C LIG 1 -1.400 0.210 3.199 0.00 0.00 -0.027 A ATOM 26 C LIG 1 -0.755 -0.864 3.838 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -0.156 -0.695 5.090 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.199 0.549 5.718 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 0.555 0.764 7.250 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -0.845 1.623 5.108 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -1.447 1.453 3.859 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 2 32 ATOM 32 O LIG 1 -1.314 1.505 -0.826 0.00 0.00 -0.339 OA BRANCH 32 33 ATOM 33 C LIG 1 -2.326 0.804 -1.560 0.00 0.00 +0.178 C ATOM 34 C LIG 1 -1.910 0.451 -2.985 0.00 0.00 +0.171 C ATOM 35 C LIG 1 -2.009 1.802 -3.688 0.00 0.00 +0.193 C ATOM 36 O LIG 1 -3.146 2.469 -3.103 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 -3.442 1.817 -1.844 0.00 0.00 +0.194 C BRANCH 34 38 ATOM 38 O LIG 1 -2.833 -0.492 -3.549 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 -3.595 0.007 -3.902 0.00 0.00 +0.210 HD ENDBRANCH 34 38 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8