REMARK Name = BDB031440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.918 -0.892 1.808 0.00 0.00 -0.016 A ATOM 2 C LIG 1 2.872 0.265 1.016 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.903 0.347 0.026 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.707 1.410 -0.960 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.661 1.020 -1.771 0.00 0.00 -0.256 N ATOM 6 C LIG 1 0.041 -0.232 -1.339 0.00 0.00 +0.192 C ATOM 7 O LIG 1 2.403 2.404 -1.030 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.962 -0.652 -0.210 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.010 -1.820 0.536 0.00 0.00 +0.009 A ATOM 10 C LIG 1 1.981 -1.929 1.541 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.019 -1.260 -2.482 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.182 -1.860 -2.906 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.191 -2.809 -3.933 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.005 -3.181 -4.545 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -0.003 -4.363 -5.795 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 1.208 -2.606 -4.146 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.215 -1.649 -3.127 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 5.088 -0.068 2.950 0.00 0.00 +0.046 C ATOM 19 C LIG 1 3.926 -1.073 2.943 0.00 0.00 +0.085 C ATOM 20 C LIG 1 3.211 -1.025 4.303 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 4.516 -2.374 2.809 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 4.804 -2.461 1.885 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.293 0.097 -0.951 0.00 0.00 -0.344 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.821 -0.267 0.337 0.00 0.00 +0.122 C ATOM 25 C LIG 1 -3.281 0.193 0.592 0.00 0.00 +0.037 C ATOM 26 C LIG 1 -2.881 0.507 2.054 0.00 0.00 +0.019 C ATOM 27 C LIG 1 -1.423 0.622 1.545 0.00 0.00 +0.037 C BRANCH 26 28 ATOM 28 C LIG 1 -3.131 -0.600 3.072 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 O LIG 1 -4.529 -0.730 3.285 0.00 0.00 -0.395 OA ATOM 30 H LIG 1 -4.825 0.085 3.726 0.00 0.00 +0.209 HD ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 31 ATOM 31 C LIG 1 0.076 1.903 -2.768 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -1.146 2.660 -2.279 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -0.990 3.516 -1.232 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -2.092 4.166 -0.785 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -3.354 4.009 -1.332 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -4.704 4.849 -0.690 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -3.503 3.141 -2.408 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -2.386 2.459 -2.893 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 9