REMARK Name = BDB031444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.781 -0.348 -1.413 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.850 0.703 -1.491 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.534 0.455 -1.119 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.391 1.358 -1.158 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.704 0.693 -0.617 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.392 -0.730 -0.367 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.435 2.457 -1.681 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.083 -0.777 -0.685 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.986 -1.820 -0.598 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.602 -3.031 -0.177 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.322 -1.611 -0.955 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.135 -1.734 -1.270 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.479 -3.015 -0.803 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.117 -3.947 -1.627 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.407 -3.619 -2.947 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.183 -4.766 -3.966 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.045 -2.374 -3.453 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.401 -1.449 -2.627 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.571 1.051 -2.640 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.257 -0.172 -1.765 0.00 0.00 +0.085 C ATOM 21 C LIG 1 6.105 -0.116 -0.486 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.686 -1.320 -2.511 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 5.056 -1.447 -3.241 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -0.411 -1.009 1.034 0.00 0.00 -0.344 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.636 -0.946 1.752 0.00 0.00 +0.124 C ATOM 26 C LIG 1 -1.727 -2.187 2.658 0.00 0.00 +0.063 C ATOM 27 C LIG 1 -2.180 -1.670 4.014 0.00 0.00 +0.117 C ATOM 28 C LIG 1 -1.453 -0.343 4.118 0.00 0.00 +0.034 C ATOM 29 C LIG 1 -1.625 0.245 2.722 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 30 O LIG 1 -1.810 -2.542 5.067 0.00 0.00 -0.392 OA ATOM 31 H LIG 1 -2.265 -3.390 4.911 0.00 0.00 +0.210 HD ENDBRANCH 27 30 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 32 ATOM 32 C LIG 1 -2.053 1.182 -0.896 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 -2.391 2.528 -0.280 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -2.890 2.533 0.984 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -3.192 3.732 1.538 0.00 0.00 +0.130 A ATOM 36 C LIG 1 -3.045 4.947 0.880 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -2.552 4.929 -0.424 0.00 0.00 +0.022 A ATOM 38 C LIG 1 -2.224 3.709 -1.012 0.00 0.00 +0.026 A BRANCH 36 39 ATOM 39 C LIG 1 -3.386 6.169 1.536 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -3.672 7.156 2.077 0.00 0.00 -0.191 NA ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9