REMARK Name = BDB062649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.220 0.968 0.954 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.581 0.581 -0.504 0.00 0.00 +0.060 C ATOM 3 C LIG 1 -2.092 0.154 -0.463 0.00 0.00 +0.020 C ATOM 4 C LIG 1 -3.086 1.342 -0.580 0.00 0.00 +0.018 C ATOM 5 C LIG 1 -2.133 -0.412 1.011 0.00 0.00 +0.066 C ATOM 6 N LIG 1 -1.367 0.569 1.801 0.00 0.00 -0.301 NA ATOM 7 H LIG 1 -1.943 1.382 2.010 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.125 1.609 -1.528 0.00 0.00 -0.005 A ATOM 9 C LIG 1 0.636 1.192 -2.634 0.00 0.00 +0.145 A ATOM 10 F LIG 1 0.932 -0.111 -2.771 0.00 0.00 -0.204 F ATOM 11 C LIG 1 1.101 2.104 -3.582 0.00 0.00 +0.076 A ATOM 12 CL LIG 1 2.049 1.576 -4.918 0.00 0.00 -0.081 Cl ATOM 13 C LIG 1 0.811 3.459 -3.444 0.00 0.00 +0.023 A ATOM 14 C LIG 1 0.058 3.895 -2.355 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -0.403 2.979 -1.404 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 16 ATOM 16 C LIG 1 -2.382 -0.887 -1.569 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -2.501 -0.503 -2.920 0.00 0.00 +0.129 A ATOM 18 F LIG 1 -2.373 0.782 -3.278 0.00 0.00 -0.205 F ATOM 19 C LIG 1 -2.745 -1.417 -3.944 0.00 0.00 +0.058 A ATOM 20 C LIG 1 -2.874 -2.762 -3.640 0.00 0.00 +0.044 A ATOM 21 CL LIG 1 -3.177 -3.902 -4.891 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 -2.757 -3.190 -2.324 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.510 -2.263 -1.301 0.00 0.00 +0.008 A ENDBRANCH 3 16 BRANCH 1 26 ATOM 24 N LIG 1 2.195 0.774 0.755 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.059 1.538 0.101 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 1.082 0.243 1.390 0.00 0.00 +0.235 C ATOM 27 O LIG 1 1.096 -0.698 2.179 0.00 0.00 -0.274 OA BRANCH 24 29 ATOM 28 C LIG 1 4.455 1.008 -0.019 0.00 0.00 +0.142 A ATOM 29 C LIG 1 3.538 0.349 0.830 0.00 0.00 +0.076 A ATOM 30 C LIG 1 3.985 -0.667 1.675 0.00 0.00 +0.028 A ATOM 31 C LIG 1 5.335 -1.031 1.684 0.00 0.00 +0.017 A ATOM 32 C LIG 1 6.246 -0.377 0.848 0.00 0.00 +0.062 A ATOM 33 C LIG 1 5.804 0.644 -0.004 0.00 0.00 +0.062 A BRANCH 28 35 ATOM 34 C LIG 1 4.753 2.527 -1.835 0.00 0.00 +0.277 C ATOM 35 O LIG 1 3.914 1.993 -0.817 0.00 0.00 -0.493 OA ENDBRANCH 28 35 BRANCH 32 36 ATOM 36 C LIG 1 7.687 -0.727 0.829 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.536 -0.199 0.135 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.996 -1.721 1.679 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.961 -1.846 1.561 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 24 29 ENDBRANCH 1 26 BRANCH 5 40 ATOM 40 C LIG 1 -3.547 -0.637 1.595 0.00 0.00 +0.025 C BRANCH 40 41 ATOM 41 C LIG 1 -3.667 -1.484 2.898 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -5.160 -1.543 3.283 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -2.894 -0.869 4.075 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -3.175 -2.924 2.672 0.00 0.00 +0.010 C ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 9