REMARK Name = BDB049156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.934 -1.207 0.904 0.00 0.00 +0.158 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 -3.031 -2.773 0.949 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -2.236 -1.751 1.474 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -2.880 -1.289 2.676 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -4.047 -2.033 2.839 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -4.930 -1.845 3.910 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.604 -0.861 4.846 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.448 -0.097 4.719 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -5.657 -0.588 6.182 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -2.578 -0.301 3.640 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -4.109 -2.915 1.792 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -4.840 -3.598 1.641 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 -1.943 -3.590 -1.043 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 -2.847 -3.587 -0.224 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 -3.879 -4.453 -0.363 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -3.614 -4.941 -1.170 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 0.170 -2.229 0.967 0.00 0.00 +0.178 A ATOM 18 N LIG 1 1.460 -2.107 0.458 0.00 0.00 -0.195 N ATOM 19 N LIG 1 2.065 -3.318 0.582 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 1.233 -4.089 1.254 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 0.072 -3.433 1.516 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 2.195 -1.018 -0.092 0.00 0.00 +0.069 A ATOM 23 C LIG 1 3.352 -1.299 -0.842 0.00 0.00 +0.031 A ATOM 24 C LIG 1 4.109 -0.267 -1.401 0.00 0.00 +0.048 A ATOM 25 C LIG 1 3.741 1.056 -1.188 0.00 0.00 +0.121 A ATOM 26 C LIG 1 2.594 1.352 -0.458 0.00 0.00 +0.048 A ATOM 27 C LIG 1 1.833 0.320 0.105 0.00 0.00 +0.031 A BRANCH 25 28 ATOM 28 O LIG 1 4.509 2.025 -1.770 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 5.122 2.920 -0.828 0.00 0.00 +0.267 C BRANCH 29 30 ATOM 30 C LIG 1 6.305 2.290 -0.126 0.00 0.00 +0.026 A ATOM 31 C LIG 1 7.487 1.994 -0.833 0.00 0.00 +0.049 A ATOM 32 CL LIG 1 7.668 2.366 -2.514 0.00 0.00 -0.083 Cl ATOM 33 C LIG 1 8.579 1.388 -0.201 0.00 0.00 +0.020 A ATOM 34 C LIG 1 8.515 1.061 1.150 0.00 0.00 +0.003 A ATOM 35 C LIG 1 7.357 1.343 1.869 0.00 0.00 +0.020 A ATOM 36 C LIG 1 6.263 1.951 1.240 0.00 0.00 +0.049 A ATOM 37 CL LIG 1 4.878 2.260 2.232 0.00 0.00 -0.083 Cl ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 38 ATOM 38 N LIG 1 -1.229 -0.729 -0.455 0.00 0.00 -0.303 NA ATOM 39 H LIG 1 -0.398 -0.682 -1.036 0.00 0.00 +0.123 HD BRANCH 38 40 ATOM 40 C LIG 1 -1.940 0.549 -0.486 0.00 0.00 +0.085 C BRANCH 40 41 ATOM 41 C LIG 1 -2.260 0.962 -1.939 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.914 2.359 -1.978 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -4.436 2.284 -2.028 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -4.927 1.546 -3.275 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -3.944 0.491 -3.784 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -3.123 -0.105 -2.647 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 11