REMARK Name = BDB001311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.331 -1.256 -1.980 0.00 0.00 +0.043 C ATOM 2 C LIG 1 1.509 -0.173 -2.706 0.00 0.00 +0.116 C ATOM 3 N LIG 1 0.206 -0.725 -3.087 0.00 0.00 -0.285 N ATOM 4 C LIG 1 -0.966 -0.549 -2.357 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -0.914 0.464 -1.432 0.00 0.00 -0.295 N ATOM 6 H LIG 1 -0.477 1.302 -1.783 0.00 0.00 +0.151 HD ATOM 7 O LIG 1 -1.953 -1.267 -2.488 0.00 0.00 -0.253 OA ATOM 8 C LIG 1 0.253 -1.867 -4.005 0.00 0.00 +0.109 C ATOM 9 C LIG 1 1.670 -2.405 -4.202 0.00 0.00 +0.019 C ATOM 10 C LIG 1 2.406 -2.540 -2.864 0.00 0.00 +0.010 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 3.739 -0.754 -1.513 0.00 0.00 +0.095 C BRANCH 11 12 ATOM 12 C LIG 1 4.538 -1.794 -0.706 0.00 0.00 -0.014 A ATOM 13 C LIG 1 3.924 -2.697 0.179 0.00 0.00 +0.026 A ATOM 14 C LIG 1 4.682 -3.607 0.922 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 3.891 -4.695 2.001 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 6.069 -3.636 0.806 0.00 0.00 +0.020 A ATOM 17 C LIG 1 6.702 -2.743 -0.051 0.00 0.00 +0.002 A ATOM 18 C LIG 1 5.944 -1.832 -0.794 0.00 0.00 +0.006 A ENDBRANCH 11 12 BRANCH 11 19 ATOM 19 O LIG 1 4.497 -0.484 -2.709 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 4.235 0.379 -3.067 0.00 0.00 +0.211 HD ENDBRANCH 11 19 BRANCH 11 21 ATOM 21 C LIG 1 3.698 0.576 -0.701 0.00 0.00 +0.040 C BRANCH 21 22 ATOM 22 C LIG 1 2.835 0.559 0.570 0.00 0.00 +0.005 C BRANCH 22 23 ATOM 23 C LIG 1 2.825 1.937 1.246 0.00 0.00 +0.028 C BRANCH 23 24 ATOM 24 C LIG 1 1.993 1.959 2.532 0.00 0.00 +0.159 C BRANCH 24 26 ATOM 25 C LIG 1 3.285 0.545 3.959 0.00 0.00 +0.193 C ATOM 26 O LIG 1 2.795 1.854 3.706 0.00 0.00 -0.383 OA ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 C LIG 1 -1.978 0.693 -0.443 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -3.218 1.317 -1.121 0.00 0.00 +0.027 C BRANCH 28 29 ATOM 29 C LIG 1 -4.372 1.751 -0.198 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -3.971 2.829 0.815 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -5.110 3.137 1.791 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -6.502 2.951 1.185 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -6.500 3.203 -0.316 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.561 2.244 -1.053 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -2.270 -0.595 0.383 0.00 0.00 +0.103 C BRANCH 35 36 ATOM 36 N LIG 1 -2.536 -0.323 1.804 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 -3.367 0.257 1.907 0.00 0.00 +0.122 HD BRANCH 36 38 ATOM 38 C LIG 1 -2.755 -1.592 2.548 0.00 0.00 +0.195 C BRANCH 38 39 ATOM 39 C LIG 1 -3.131 -1.443 4.034 0.00 0.00 +0.402 C ATOM 40 F LIG 1 -2.132 -0.885 4.753 0.00 0.00 -0.169 F ATOM 41 F LIG 1 -3.406 -2.650 4.581 0.00 0.00 -0.169 F ATOM 42 F LIG 1 -4.229 -0.669 4.178 0.00 0.00 -0.169 F ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 27 35 ENDBRANCH 5 27 TORSDOF 15