REMARK Name = BDB026177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.393 -0.218 -0.231 0.00 0.00 +0.015 A ATOM 2 C LIG 1 1.067 -1.455 -0.793 0.00 0.00 +0.133 A ATOM 3 F LIG 1 2.024 -2.268 -1.266 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -0.254 -1.881 -0.895 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -1.311 -1.087 -0.431 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -1.005 0.168 0.148 0.00 0.00 +0.056 A ATOM 7 C LIG 1 0.335 0.579 0.246 0.00 0.00 +0.036 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -2.594 -1.618 -0.577 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -3.292 -2.070 0.633 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -4.434 -3.061 0.269 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -3.877 -4.470 0.026 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -5.324 -2.628 -0.848 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -6.327 -1.677 -0.356 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -4.585 -2.043 -2.005 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -4.072 -3.135 -2.953 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.444 -1.054 -1.634 0.00 0.00 +0.123 C ENDBRANCH 5 8 BRANCH 1 21 ATOM 17 C LIG 1 6.862 1.366 -0.102 0.00 0.00 +0.403 C ATOM 18 N LIG 1 5.528 1.024 0.046 0.00 0.00 -0.263 N ATOM 19 C LIG 1 5.093 -0.101 0.869 0.00 0.00 +0.116 C ATOM 20 C LIG 1 3.848 -0.771 0.287 0.00 0.00 +0.054 C ATOM 21 C LIG 1 2.797 0.239 -0.104 0.00 0.00 -0.038 C ATOM 22 C LIG 1 3.152 1.517 -0.339 0.00 0.00 -0.004 C ATOM 23 C LIG 1 4.549 2.058 -0.243 0.00 0.00 +0.138 C ATOM 24 O LIG 1 7.243 2.420 -0.598 0.00 0.00 -0.226 OA BRANCH 17 25 ATOM 25 O LIG 1 7.704 0.404 0.364 0.00 0.00 -0.448 OA BRANCH 25 27 ATOM 26 C LIG 1 9.584 0.274 -1.157 0.00 0.00 +0.052 C ATOM 27 C LIG 1 9.113 0.668 0.238 0.00 0.00 +0.172 C ATOM 28 C LIG 1 9.820 -0.165 1.300 0.00 0.00 +0.052 C ENDBRANCH 25 27 ENDBRANCH 17 25 ENDBRANCH 1 21 BRANCH 6 29 ATOM 29 N LIG 1 -2.075 0.970 0.605 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.986 0.568 0.435 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -2.019 2.194 1.229 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -1.033 2.839 1.554 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.376 2.717 1.550 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -4.240 3.362 0.569 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -5.454 3.804 0.954 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.910 3.639 2.357 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -7.018 4.018 2.711 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -5.018 3.033 3.206 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -5.321 2.941 4.170 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -3.777 2.587 2.825 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.737 3.528 -0.831 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -3.582 2.324 -1.440 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.599 4.236 -1.607 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.546 4.168 -0.888 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 6 29 TORSDOF 7