REMARK Name = BDB050136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.762 -2.369 -0.445 0.00 0.00 +0.036 C ATOM 2 C LIG 1 -3.699 -3.475 -0.890 0.00 0.00 +0.103 C ATOM 3 N LIG 1 -2.938 -4.579 -1.542 0.00 0.00 -0.304 NA ATOM 4 H LIG 1 -2.445 -4.212 -2.354 0.00 0.00 +0.123 HD ATOM 5 C LIG 1 -1.957 -5.069 -0.539 0.00 0.00 +0.072 C ATOM 6 C LIG 1 -2.655 -5.471 0.803 0.00 0.00 +0.100 C ATOM 7 N LIG 1 -4.131 -5.418 0.718 0.00 0.00 -0.313 NA ATOM 8 H LIG 1 -4.378 -6.008 -0.083 0.00 0.00 +0.122 HD ATOM 9 C LIG 1 -0.875 -3.984 -0.317 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -4.522 -4.039 0.321 0.00 0.00 +0.104 C ATOM 11 C LIG 1 -1.457 -2.586 -0.157 0.00 0.00 -0.029 C ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 -0.522 -1.547 0.319 0.00 0.00 -0.021 A ATOM 13 C LIG 1 -0.815 -0.774 1.450 0.00 0.00 +0.008 A ATOM 14 C LIG 1 0.074 0.209 1.895 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.280 0.433 1.222 0.00 0.00 -0.047 A ATOM 16 C LIG 1 1.590 -0.355 0.108 0.00 0.00 +0.004 A ATOM 17 C LIG 1 0.697 -1.334 -0.339 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 C LIG 1 2.244 1.488 1.703 0.00 0.00 +0.038 C BRANCH 18 19 ATOM 19 C LIG 1 3.136 0.970 2.835 0.00 0.00 +0.046 C BRANCH 19 20 ATOM 20 C LIG 1 4.132 2.031 3.300 0.00 0.00 +0.229 C BRANCH 20 21 ATOM 21 O LIG 1 5.027 2.307 2.224 0.00 0.00 -0.488 OA BRANCH 21 22 ATOM 22 C LIG 1 6.080 3.154 2.449 0.00 0.00 +0.177 A ATOM 23 C LIG 1 7.024 3.261 1.413 0.00 0.00 +0.120 A ATOM 24 CL LIG 1 6.848 2.355 -0.053 0.00 0.00 -0.077 Cl ATOM 25 C LIG 1 8.128 4.108 1.549 0.00 0.00 +0.145 A ATOM 26 F LIG 1 9.034 4.216 0.565 0.00 0.00 -0.204 F ATOM 27 C LIG 1 8.315 4.861 2.703 0.00 0.00 +0.043 A ATOM 28 C LIG 1 7.385 4.768 3.734 0.00 0.00 +0.045 A ATOM 29 C LIG 1 6.280 3.923 3.603 0.00 0.00 +0.166 A ATOM 30 F LIG 1 5.414 3.891 4.626 0.00 0.00 -0.202 F ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 12 BRANCH 1 32 ATOM 31 O LIG 1 -4.070 -0.802 0.692 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 -3.428 -1.042 -0.330 0.00 0.00 +0.245 C ATOM 33 N LIG 1 -3.335 -0.170 -1.408 0.00 0.00 -0.290 N BRANCH 33 34 ATOM 34 C LIG 1 -4.116 1.054 -1.355 0.00 0.00 +0.077 C ATOM 35 C LIG 1 -5.624 1.008 -1.343 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -4.907 1.584 -2.525 0.00 0.00 +0.024 C ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 C LIG 1 -2.563 -0.428 -2.636 0.00 0.00 +0.145 C BRANCH 37 38 ATOM 38 C LIG 1 -1.645 0.704 -3.064 0.00 0.00 -0.010 A ATOM 39 C LIG 1 -1.417 1.013 -4.422 0.00 0.00 +0.064 A ATOM 40 CL LIG 1 -2.209 0.098 -5.670 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -0.533 2.051 -4.770 0.00 0.00 +0.060 A ATOM 42 CL LIG 1 -0.222 2.497 -6.414 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 0.142 2.767 -3.779 0.00 0.00 +0.021 A ATOM 44 C LIG 1 -0.053 2.452 -2.439 0.00 0.00 +0.002 A ATOM 45 C LIG 1 -0.932 1.428 -2.089 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 1 32 TORSDOF 10