REMARK Name = BDB029215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.481 -2.166 0.568 0.00 0.00 -0.322 N ATOM 2 C LIG 1 3.936 -1.259 1.485 0.00 0.00 +0.149 A ATOM 3 C LIG 1 5.051 -0.643 0.960 0.00 0.00 +0.091 A ATOM 4 C LIG 1 5.724 0.353 1.767 0.00 0.00 +0.263 A ATOM 5 N LIG 1 5.121 0.543 3.016 0.00 0.00 -0.302 N ATOM 6 C LIG 1 3.982 -0.152 3.400 0.00 0.00 +0.204 A ATOM 7 C LIG 1 5.714 1.519 3.905 0.00 0.00 +0.153 C ATOM 8 O LIG 1 6.714 0.967 1.385 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 5.287 -1.193 -0.330 0.00 0.00 +0.017 A ATOM 10 N LIG 1 3.353 -1.040 2.688 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 4.290 -2.133 -0.542 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 6.314 -0.899 -1.315 0.00 0.00 +0.023 A ATOM 13 C LIG 1 7.080 -1.918 -1.891 0.00 0.00 +0.170 A ATOM 14 F LIG 1 6.892 -3.200 -1.540 0.00 0.00 -0.202 F ATOM 15 C LIG 1 8.054 -1.617 -2.837 0.00 0.00 +0.201 A ATOM 16 F LIG 1 8.777 -2.602 -3.394 0.00 0.00 -0.199 F ATOM 17 C LIG 1 8.284 -0.303 -3.234 0.00 0.00 +0.167 A ATOM 18 C LIG 1 7.534 0.728 -2.666 0.00 0.00 +0.081 A ATOM 19 C LIG 1 6.550 0.428 -1.707 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 7.771 2.144 -3.033 0.00 0.00 +0.245 C ATOM 21 O LIG 1 8.889 2.635 -3.087 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 6.653 2.887 -3.301 0.00 0.00 -0.325 N ATOM 23 H LIG 1 5.753 2.464 -3.475 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 6.817 3.818 -3.663 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 9.215 -0.055 -4.205 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 9.685 -0.887 -4.399 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 2.345 -3.049 0.757 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.663 -1.401 1.366 0.00 0.00 -0.283 N ATOM 29 H LIG 1 1.323 -1.230 2.130 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 1.033 -2.361 0.437 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.381 -2.693 -0.550 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 -2.584 0.208 0.383 0.00 0.00 +0.126 A ATOM 33 N LIG 1 -2.777 1.052 1.413 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 -1.858 1.074 2.401 0.00 0.00 +0.235 A ATOM 35 F LIG 1 -2.094 1.925 3.414 0.00 0.00 -0.182 F ATOM 36 C LIG 1 -0.719 0.286 2.430 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 0.373 0.395 3.763 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 -0.500 -0.587 1.364 0.00 0.00 +0.060 A ATOM 39 C LIG 1 -1.446 -0.607 0.334 0.00 0.00 +0.068 A BRANCH 32 44 ATOM 40 N LIG 1 -6.418 -0.334 -1.215 0.00 0.00 -0.296 NA ATOM 41 C LIG 1 -5.720 0.906 -1.599 0.00 0.00 +0.107 C ATOM 42 C LIG 1 -4.508 1.282 -0.696 0.00 0.00 +0.086 C ATOM 43 C LIG 1 -3.861 2.560 -1.239 0.00 0.00 +0.029 C ATOM 44 N LIG 1 -3.502 0.182 -0.675 0.00 0.00 -0.310 N ATOM 45 C LIG 1 -4.043 -1.157 -1.010 0.00 0.00 +0.122 C ATOM 46 C LIG 1 -5.516 -1.297 -0.559 0.00 0.00 +0.103 C BRANCH 40 48 ATOM 47 C LIG 1 -8.477 -1.459 -0.406 0.00 0.00 +0.024 C ATOM 48 C LIG 1 -7.725 -0.131 -0.574 0.00 0.00 +0.057 C BRANCH 48 49 ATOM 49 C LIG 1 -7.647 0.593 0.751 0.00 0.00 +0.006 C ATOM 50 C LIG 1 -7.750 2.099 0.836 0.00 0.00 +0.005 C ATOM 51 C LIG 1 -8.883 1.247 1.327 0.00 0.00 +0.005 C ENDBRANCH 48 49 ENDBRANCH 40 48 ENDBRANCH 32 44 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9