REMARK Name = BDB006429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -0.792 -2.534 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.092 0.435 -2.684 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -0.320 0.476 -2.662 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.275 1.533 -2.779 0.00 0.00 -0.022 A ATOM 5 C LIG 1 -2.537 0.964 -2.689 0.00 0.00 +0.020 A ATOM 6 N LIG 1 -2.374 -0.397 -2.509 0.00 0.00 -0.339 N ATOM 7 C LIG 1 -3.874 1.621 -2.745 0.00 0.00 +0.064 C ATOM 8 C LIG 1 -0.977 2.981 -2.965 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -1.026 -0.719 -2.504 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -0.370 -1.956 -2.372 0.00 0.00 +0.027 A ATOM 11 C LIG 1 1.027 -1.972 -2.395 0.00 0.00 +0.015 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 3.906 0.222 -2.021 0.00 0.00 -0.305 N ATOM 13 H LIG 1 3.366 0.869 -1.463 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 3.242 -0.874 -2.534 0.00 0.00 +0.245 C ATOM 15 O LIG 1 3.803 -1.885 -2.941 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 5.336 0.180 -1.759 0.00 0.00 +0.101 C ATOM 17 C LIG 1 5.973 1.522 -2.124 0.00 0.00 +0.033 C BRANCH 16 20 ATOM 18 C LIG 1 5.703 0.240 2.073 0.00 0.00 +0.121 A ATOM 19 C LIG 1 5.507 0.668 0.757 0.00 0.00 +0.051 A ATOM 20 C LIG 1 5.573 -0.241 -0.317 0.00 0.00 -0.024 A ATOM 21 C LIG 1 5.814 -1.596 -0.036 0.00 0.00 +0.006 A ATOM 22 C LIG 1 6.015 -2.027 1.273 0.00 0.00 +0.004 A ATOM 23 C LIG 1 5.965 -1.109 2.320 0.00 0.00 +0.045 A BRANCH 18 24 ATOM 24 O LIG 1 5.675 1.022 3.194 0.00 0.00 -0.492 OA BRANCH 24 26 ATOM 25 C LIG 1 6.509 3.263 2.793 0.00 0.00 +0.048 C ATOM 26 C LIG 1 5.298 2.392 3.077 0.00 0.00 +0.225 C ENDBRANCH 24 26 ENDBRANCH 18 24 ENDBRANCH 16 20 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 6 27 ATOM 27 C LIG 1 -3.460 -1.372 -2.393 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -4.121 -1.362 -1.034 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -5.516 -1.270 -0.934 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -6.145 -1.285 0.315 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -5.403 -1.402 1.500 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -4.008 -1.507 1.392 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -3.375 -1.492 0.145 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -6.066 -1.418 2.814 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -6.946 -0.390 3.193 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -7.575 -0.403 4.441 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.336 -1.447 5.331 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.469 -2.476 4.975 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -5.839 -2.461 3.728 0.00 0.00 +0.008 A ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 8