REMARK Name = BDB031471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.618 0.558 0.694 0.00 0.00 +0.195 C ATOM 2 N LIG 1 -1.931 0.993 0.191 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -2.773 -0.054 -0.117 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -3.905 -0.026 -0.557 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -2.077 -1.282 0.263 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -2.548 -2.585 0.220 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -1.737 -3.619 0.728 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -0.492 -3.264 1.296 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.058 -1.934 1.327 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.116 -1.646 1.900 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.838 -0.936 0.783 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -0.350 1.237 2.051 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.117 0.905 3.188 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.901 1.535 4.418 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.077 2.517 4.529 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 0.342 3.296 6.040 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.835 2.881 3.421 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.617 2.251 2.191 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 7 19 ATOM 19 C LIG 1 -2.243 -5.060 0.699 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -1.143 -6.126 0.778 0.00 0.00 +0.046 C ATOM 21 C LIG 1 -3.260 -5.284 1.822 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 -2.921 -5.287 -0.543 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -2.357 -4.931 -1.252 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 7 19 BRANCH 1 24 ATOM 24 O LIG 1 0.322 0.941 -0.315 0.00 0.00 -0.346 OA BRANCH 24 25 ATOM 25 C LIG 1 1.574 0.249 -0.333 0.00 0.00 +0.179 C BRANCH 25 26 ATOM 26 C LIG 1 2.561 0.888 -1.315 0.00 0.00 +0.070 C ATOM 27 C LIG 1 2.423 2.379 -1.613 0.00 0.00 +0.019 C ATOM 28 C LIG 1 1.996 1.377 -2.646 0.00 0.00 +0.019 C BRANCH 26 32 ATOM 29 C LIG 1 6.206 0.228 -2.231 0.00 0.00 +0.128 C ATOM 30 N LIG 1 4.904 0.828 -2.093 0.00 0.00 -0.318 N ATOM 31 H LIG 1 4.643 1.556 -2.742 0.00 0.00 +0.148 HD ATOM 32 C LIG 1 3.933 0.246 -1.310 0.00 0.00 +0.221 C ATOM 33 O LIG 1 4.131 -0.755 -0.631 0.00 0.00 -0.275 OA ENDBRANCH 26 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 2 34 ATOM 34 C LIG 1 -2.262 2.370 -0.132 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 C LIG 1 -1.740 2.856 -1.471 0.00 0.00 +0.059 A ATOM 36 N LIG 1 -1.966 2.086 -2.568 0.00 0.00 -0.257 NA ATOM 37 C LIG 1 -1.548 2.560 -3.766 0.00 0.00 +0.131 A ATOM 38 C LIG 1 -0.903 3.773 -3.929 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 -0.381 4.297 -5.477 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -0.683 4.559 -2.805 0.00 0.00 +0.023 A ATOM 41 C LIG 1 -1.112 4.100 -1.560 0.00 0.00 +0.026 A ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 9