REMARK Name = BDB006578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.392 0.255 0.444 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.024 0.457 0.486 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.208 1.813 0.317 0.00 0.00 +0.096 A ATOM 4 C LIG 1 1.048 2.316 -0.022 0.00 0.00 +0.095 A ATOM 5 C LIG 1 1.209 3.656 -0.364 0.00 0.00 +0.061 A ATOM 6 C LIG 1 0.057 4.415 -0.330 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.172 3.956 0.023 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.329 2.651 0.372 0.00 0.00 +0.099 A ATOM 9 N LIG 1 2.006 1.344 0.049 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 16 ATOM 10 C LIG 1 6.502 -3.289 2.034 0.00 0.00 +0.109 C ATOM 11 C LIG 1 5.075 -3.431 2.502 0.00 0.00 +0.213 C ATOM 12 N LIG 1 4.132 -2.607 1.913 0.00 0.00 -0.298 N ATOM 13 C LIG 1 4.415 -1.652 0.837 0.00 0.00 +0.130 C ATOM 14 C LIG 1 3.193 -1.285 -0.034 0.00 0.00 +0.091 C ATOM 15 C LIG 1 2.842 -2.430 -0.992 0.00 0.00 +0.029 C ATOM 16 N LIG 1 1.975 -0.938 0.751 0.00 0.00 -0.292 N ATOM 17 C LIG 1 1.964 -1.353 2.186 0.00 0.00 +0.091 C ATOM 18 C LIG 1 2.467 -0.250 3.128 0.00 0.00 +0.029 C ATOM 19 C LIG 1 2.753 -2.663 2.398 0.00 0.00 +0.130 C ATOM 20 O LIG 1 4.783 -4.256 3.368 0.00 0.00 -0.276 OA ENDBRANCH 1 16 BRANCH 6 21 ATOM 21 C LIG 1 0.111 5.844 -0.681 0.00 0.00 +0.201 A ATOM 22 N LIG 1 -1.011 6.574 -0.620 0.00 0.00 -0.270 N ATOM 23 H LIG 1 -1.925 6.255 -0.348 0.00 0.00 +0.174 HD ATOM 24 C LIG 1 -0.682 7.821 -0.983 0.00 0.00 +0.440 A ATOM 25 O LIG 1 -1.440 8.774 -1.050 0.00 0.00 -0.221 OA ATOM 26 O LIG 1 0.662 7.847 -1.272 0.00 0.00 -0.295 OA ATOM 27 N LIG 1 1.148 6.515 -1.057 0.00 0.00 -0.053 NA ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 C LIG 1 -2.662 2.266 0.802 0.00 0.00 +0.022 A ATOM 29 C LIG 1 -3.752 2.298 -0.079 0.00 0.00 +0.033 A ATOM 30 C LIG 1 -5.015 1.916 0.365 0.00 0.00 +0.060 A ATOM 31 CL LIG 1 -6.353 1.918 -0.708 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 -5.160 1.524 1.686 0.00 0.00 +0.130 A ATOM 33 N LIG 1 -4.140 1.496 2.576 0.00 0.00 -0.261 NA ATOM 34 C LIG 1 -2.926 1.884 2.117 0.00 0.00 +0.120 A ENDBRANCH 8 28 BRANCH 2 35 ATOM 35 C LIG 1 -0.977 -0.596 0.551 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -1.768 -0.797 -0.756 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -3.000 -1.675 -0.490 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -3.804 -1.922 -1.764 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -2.937 -2.539 -2.868 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -3.749 -2.730 -4.148 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -1.700 -1.674 -3.135 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -0.898 -1.421 -1.859 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 5