REMARK Name = BDB060509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.111 -0.155 -0.159 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -0.092 -0.994 -0.706 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.969 0.587 0.269 0.00 0.00 +0.255 C ATOM 4 O LIG 1 -0.904 1.621 0.930 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.314 0.045 -0.133 0.00 0.00 +0.122 A ATOM 6 C LIG 1 -2.481 -1.188 -0.932 0.00 0.00 +0.350 A ATOM 7 O LIG 1 -1.515 -1.842 -1.316 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 -3.778 -1.584 -1.238 0.00 0.00 -0.421 OA ATOM 9 C LIG 1 -4.908 -0.858 -0.815 0.00 0.00 +0.153 A ATOM 10 C LIG 1 -4.740 0.301 -0.062 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -5.867 1.014 0.353 0.00 0.00 +0.031 A ATOM 12 C LIG 1 -7.142 0.557 0.010 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -7.307 -0.604 -0.744 0.00 0.00 +0.039 A ATOM 14 CL LIG 1 -8.527 1.440 0.524 0.00 0.00 -0.083 Cl ATOM 15 C LIG 1 -6.183 -1.317 -1.159 0.00 0.00 +0.062 A ATOM 16 BR LIG 1 -6.427 -2.891 -2.182 0.00 0.00 -0.046 Br ATOM 17 C LIG 1 -3.393 0.738 0.272 0.00 0.00 +0.031 A ENDBRANCH 3 5 BRANCH 1 21 ATOM 18 C LIG 1 4.273 0.441 0.410 0.00 0.00 +0.042 A ATOM 19 C LIG 1 3.356 1.350 0.953 0.00 0.00 +0.027 A ATOM 20 C LIG 1 1.975 1.180 0.784 0.00 0.00 +0.025 A ATOM 21 C LIG 1 1.481 0.096 0.063 0.00 0.00 +0.034 A ATOM 22 C LIG 1 2.391 -0.813 -0.487 0.00 0.00 +0.025 A ATOM 23 C LIG 1 3.771 -0.642 -0.316 0.00 0.00 +0.027 A BRANCH 18 24 ATOM 24 N LIG 1 5.650 0.666 0.625 0.00 0.00 -0.327 N ATOM 25 H LIG 1 5.901 1.607 0.344 0.00 0.00 +0.169 HD BRANCH 24 28 ATOM 26 N LIG 1 6.637 -1.502 0.685 0.00 0.00 -0.269 NA ATOM 27 H LIG 1 5.700 -1.753 1.018 0.00 0.00 +0.190 HD ATOM 28 C LIG 1 6.656 -0.233 0.480 0.00 0.00 +0.192 C BRANCH 28 29 ATOM 29 N LIG 1 7.831 0.333 0.123 0.00 0.00 -0.370 N ATOM 30 H LIG 1 8.544 -0.394 0.127 0.00 0.00 +0.159 HD ATOM 31 H LIG 1 8.119 1.078 0.745 0.00 0.00 +0.159 HD ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 18 24 ENDBRANCH 1 21 TORSDOF 5