REMARK Name = BDB029061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.604 0.021 2.053 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.689 -1.335 1.900 0.00 0.00 +0.150 A ATOM 3 C LIG 1 -1.847 -1.620 1.216 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.151 -3.008 0.940 0.00 0.00 +0.265 A ATOM 5 N LIG 1 -1.193 -3.901 1.437 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -0.058 -3.455 2.121 0.00 0.00 +0.208 A ATOM 7 CL LIG 1 1.090 -4.587 2.740 0.00 0.00 -0.043 Cl ATOM 8 C LIG 1 -1.409 -5.320 1.214 0.00 0.00 +0.155 C ATOM 9 O LIG 1 -3.162 -3.352 0.335 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -2.490 -0.387 0.918 0.00 0.00 +0.014 A ATOM 11 N LIG 1 0.235 -2.207 2.357 0.00 0.00 -0.201 NA ATOM 12 C LIG 1 -1.692 0.611 1.456 0.00 0.00 +0.097 A ENDROOT BRANCH 10 13 ATOM 13 C LIG 1 -3.728 -0.102 0.213 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -3.753 0.850 -0.815 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -4.946 1.124 -1.501 0.00 0.00 +0.080 A ATOM 16 C LIG 1 -6.120 0.450 -1.160 0.00 0.00 +0.147 A ATOM 17 C LIG 1 -6.092 -0.501 -0.136 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 -7.532 -1.341 0.313 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -4.907 -0.777 0.549 0.00 0.00 +0.032 A BRANCH 15 20 ATOM 20 C LIG 1 -4.916 2.107 -2.607 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -5.333 1.854 -3.727 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -4.364 3.322 -2.305 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -4.228 3.622 -1.350 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -4.455 4.037 -3.016 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -7.295 0.750 -1.796 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 -7.970 0.110 -1.502 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 10 13 BRANCH 1 27 ATOM 27 C LIG 1 0.461 0.723 2.746 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 2.313 0.033 1.335 0.00 0.00 -0.283 N ATOM 29 H LIG 1 1.954 -0.898 1.552 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 1.581 1.111 1.804 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.777 2.292 1.525 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 5.215 1.216 -0.730 0.00 0.00 +0.123 A ATOM 33 N LIG 1 5.671 0.043 -1.222 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 5.022 -1.094 -0.885 0.00 0.00 +0.134 A ATOM 35 C LIG 1 3.917 -1.137 -0.057 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 3.171 -2.654 0.278 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 3.438 0.063 0.470 0.00 0.00 +0.057 A ATOM 38 C LIG 1 4.110 1.242 0.130 0.00 0.00 +0.068 A BRANCH 32 40 ATOM 39 C LIG 1 5.016 3.450 -1.598 0.00 0.00 +0.130 C ATOM 40 N LIG 1 5.889 2.410 -1.052 0.00 0.00 -0.321 N ATOM 41 C LIG 1 7.118 2.195 -1.815 0.00 0.00 +0.130 C ENDBRANCH 32 40 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7