REMARK Name = BDB048518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.158 -1.187 -0.172 0.00 0.00 -0.016 A ATOM 2 C LIG 1 0.261 -0.106 -0.105 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -1.112 -0.300 -0.275 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -1.626 -1.593 -0.525 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -0.737 -2.671 -0.587 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.636 -2.469 -0.414 0.00 0.00 +0.010 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.026 -1.745 -0.690 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.400 -2.198 -2.049 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.883 -2.628 -2.085 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.232 -3.731 -1.161 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.388 -5.002 -1.861 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.245 -3.856 -0.065 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.672 -2.503 0.413 0.00 0.00 +0.120 C ENDBRANCH 4 7 BRANCH 1 17 ATOM 14 C LIG 1 5.394 -0.596 0.381 0.00 0.00 +0.033 A ATOM 15 C LIG 1 4.482 -0.115 1.317 0.00 0.00 +0.024 A ATOM 16 C LIG 1 3.106 -0.305 1.134 0.00 0.00 +0.010 A ATOM 17 C LIG 1 2.605 -0.984 0.013 0.00 0.00 -0.018 A ATOM 18 C LIG 1 3.532 -1.463 -0.924 0.00 0.00 +0.010 A ATOM 19 C LIG 1 4.907 -1.270 -0.744 0.00 0.00 +0.024 A BRANCH 14 21 ATOM 20 C LIG 1 7.504 0.159 1.511 0.00 0.00 +0.217 C ATOM 21 N LIG 1 6.792 -0.445 0.485 0.00 0.00 -0.285 N ATOM 22 H LIG 1 7.335 -0.829 -0.277 0.00 0.00 +0.155 HD ATOM 23 O LIG 1 7.038 0.647 2.533 0.00 0.00 -0.275 OA BRANCH 20 24 ATOM 24 C LIG 1 9.002 0.125 1.235 0.00 0.00 +0.096 C BRANCH 24 26 ATOM 25 C LIG 1 9.713 2.418 2.053 0.00 0.00 +0.004 C ATOM 26 C LIG 1 9.835 0.913 2.244 0.00 0.00 +0.006 C ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 14 21 ENDBRANCH 1 17 BRANCH 3 27 ATOM 27 N LIG 1 -2.072 0.731 -0.213 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -3.017 0.372 -0.342 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -1.882 2.069 0.029 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -0.816 2.649 0.196 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.118 2.892 0.004 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -4.279 2.587 0.736 0.00 0.00 +0.059 A ATOM 33 CL LIG 1 -4.327 1.231 1.817 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -5.418 3.406 0.618 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -6.696 3.117 1.354 0.00 0.00 +0.048 C ATOM 36 C LIG 1 -5.344 4.533 -0.213 0.00 0.00 +0.148 A ATOM 37 F LIG 1 -6.424 5.322 -0.349 0.00 0.00 -0.203 F ATOM 38 C LIG 1 -4.171 4.892 -0.892 0.00 0.00 +0.061 A ATOM 39 C LIG 1 -3.074 4.038 -0.808 0.00 0.00 +0.040 A BRANCH 38 40 ATOM 40 N LIG 1 -4.164 5.955 -1.808 0.00 0.00 -0.356 N ATOM 41 H LIG 1 -4.886 6.648 -1.613 0.00 0.00 +0.142 HD ATOM 42 H LIG 1 -3.251 6.373 -1.960 0.00 0.00 +0.142 HD ENDBRANCH 38 40 ENDBRANCH 29 31 ENDBRANCH 3 27 TORSDOF 8