REMARK Name = BDB008083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.706 0.517 -0.053 0.00 0.00 +0.174 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.534 1.803 -1.381 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -2.787 0.655 -1.104 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -3.241 -0.371 -2.009 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -4.245 0.183 -2.802 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -4.929 -0.542 -3.786 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.571 -1.880 -3.963 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.565 -2.467 -3.202 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -5.395 -2.818 -5.150 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -2.891 -1.722 -2.226 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -4.378 1.493 -2.424 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -5.021 2.154 -2.841 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -3.500 3.109 -0.757 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -2.824 3.427 0.212 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.380 3.935 -1.395 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -5.540 6.012 -1.585 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -4.455 5.255 -0.844 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -1.952 -0.712 0.869 0.00 0.00 +0.235 C ATOM 19 N LIG 1 -3.154 -0.679 1.555 0.00 0.00 -0.310 N ATOM 20 H LIG 1 -3.861 -0.046 1.198 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -1.132 -1.618 1.010 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.636 -1.841 2.266 0.00 0.00 +0.139 C BRANCH 22 23 ATOM 23 C LIG 1 -4.468 -2.709 1.358 0.00 0.00 -0.030 A ATOM 24 C LIG 1 -5.815 -2.406 1.113 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -6.561 -3.179 0.222 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.971 -4.255 -0.438 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.635 -4.570 -0.194 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.886 -3.797 0.694 0.00 0.00 +0.005 A ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 29 ATOM 29 N LIG 1 -0.421 0.412 -0.769 0.00 0.00 -0.291 NA ATOM 30 H LIG 1 -0.265 -0.584 -0.986 0.00 0.00 +0.124 HD BRANCH 29 31 ATOM 31 C LIG 1 0.719 0.865 0.052 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 C LIG 1 1.915 -0.107 -0.128 0.00 0.00 +0.230 C ATOM 33 N LIG 1 3.024 0.211 0.638 0.00 0.00 -0.314 N ATOM 34 H LIG 1 2.879 0.847 1.412 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 1.859 -1.105 -0.847 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 4.145 -0.706 0.753 0.00 0.00 +0.105 C BRANCH 36 37 ATOM 37 C LIG 1 5.454 0.062 0.920 0.00 0.00 +0.034 C BRANCH 37 38 ATOM 38 C LIG 1 6.656 -0.867 1.132 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 N LIG 1 6.578 -1.667 2.364 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 6.584 -0.822 3.579 0.00 0.00 +0.112 C ATOM 41 C LIG 1 7.135 -1.564 4.805 0.00 0.00 +0.175 C ATOM 42 O LIG 1 8.509 -1.940 4.645 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 8.856 -2.235 3.285 0.00 0.00 +0.175 C ATOM 44 C LIG 1 7.657 -2.679 2.433 0.00 0.00 +0.112 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 45 ATOM 45 C LIG 1 1.061 2.347 -0.219 0.00 0.00 +0.031 C BRANCH 45 46 ATOM 46 C LIG 1 1.479 2.811 -1.637 0.00 0.00 -0.015 C ATOM 47 C LIG 1 0.401 2.620 -2.705 0.00 0.00 +0.007 C ATOM 48 C LIG 1 2.806 2.221 -2.110 0.00 0.00 +0.007 C ENDBRANCH 45 46 ENDBRANCH 31 45 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 16