REMARK Name = BDB029192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.369 -0.090 2.022 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.892 1.045 1.467 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.978 0.689 0.705 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.694 1.732 0.005 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.198 3.021 0.273 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -3.066 3.228 1.071 0.00 0.00 +0.111 A ATOM 7 C LIG 1 -2.598 4.652 1.270 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -4.882 4.131 -0.370 0.00 0.00 +0.153 C ATOM 9 O LIG 1 -5.626 1.494 -0.756 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -4.128 -0.721 0.795 0.00 0.00 +0.014 A ATOM 11 N LIG 1 -2.385 2.282 1.660 0.00 0.00 -0.216 NA ATOM 12 C LIG 1 -3.109 -1.176 1.617 0.00 0.00 +0.097 A ENDROOT BRANCH 10 13 ATOM 13 C LIG 1 -5.120 -1.603 0.212 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -6.485 -1.367 0.427 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -7.466 -2.209 -0.126 0.00 0.00 +0.080 A ATOM 16 C LIG 1 -7.059 -3.298 -0.908 0.00 0.00 +0.147 A ATOM 17 C LIG 1 -5.692 -3.532 -1.121 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 -5.180 -4.874 -2.081 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -4.726 -2.695 -0.564 0.00 0.00 +0.032 A BRANCH 15 20 ATOM 20 C LIG 1 -8.889 -1.873 0.181 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -9.187 -0.984 0.971 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -9.864 -2.595 -0.441 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -10.828 -2.413 -0.204 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -9.629 -3.383 -1.036 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -7.982 -4.151 -1.469 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 -7.482 -4.828 -1.967 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 10 13 BRANCH 1 27 ATOM 27 C LIG 1 -1.228 -0.134 2.917 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.381 0.770 1.329 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.306 1.526 1.281 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.080 -0.292 2.166 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.785 -1.280 2.357 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 3.624 0.174 -0.460 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.728 1.294 -1.201 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.736 2.207 -1.112 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.624 2.069 -0.299 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.434 3.315 -0.289 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.513 0.918 0.485 0.00 0.00 +0.057 A ATOM 38 C LIG 1 2.531 -0.033 0.391 0.00 0.00 +0.068 A BRANCH 32 43 ATOM 39 N LIG 1 7.630 -0.318 -0.487 0.00 0.00 -0.299 NA ATOM 40 C LIG 1 6.730 -0.006 -1.633 0.00 0.00 +0.106 C ATOM 41 C LIG 1 5.476 -0.913 -1.720 0.00 0.00 +0.086 C ATOM 42 C LIG 1 4.719 -0.759 -3.040 0.00 0.00 +0.029 C ATOM 43 N LIG 1 4.639 -0.802 -0.493 0.00 0.00 -0.310 N ATOM 44 C LIG 1 5.447 -0.676 0.754 0.00 0.00 +0.122 C ATOM 45 C LIG 1 6.919 -1.104 0.550 0.00 0.00 +0.103 C BRANCH 39 47 ATOM 46 C LIG 1 9.889 -1.162 0.172 0.00 0.00 +0.020 C ATOM 47 C LIG 1 8.860 -0.979 -0.940 0.00 0.00 +0.081 C ENDBRANCH 39 47 ENDBRANCH 32 43 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 8