REMARK Name = BDB049461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.227 0.506 -0.749 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.053 1.193 0.139 0.00 0.00 -0.269 N ATOM 3 C LIG 1 -2.446 1.347 0.013 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -2.954 2.067 1.086 0.00 0.00 -0.001 A ATOM 5 C LIG 1 -4.306 2.317 1.133 0.00 0.00 +0.117 A ATOM 6 N LIG 1 -5.157 1.888 0.177 0.00 0.00 -0.259 NA ATOM 7 C LIG 1 -4.643 1.177 -0.866 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -1.881 2.464 2.061 0.00 0.00 +0.009 C ATOM 9 C LIG 1 -1.765 3.987 2.177 0.00 0.00 +0.017 C ATOM 10 C LIG 1 -2.118 1.838 3.439 0.00 0.00 +0.017 C ATOM 11 C LIG 1 -3.285 0.890 -0.985 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -0.621 1.859 1.384 0.00 0.00 +0.124 C ATOM 13 O LIG 1 -0.641 -0.055 -1.766 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 1.268 0.501 -0.355 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 3.463 2.718 -2.029 0.00 0.00 +0.025 C ATOM 16 C LIG 1 3.557 1.390 -2.788 0.00 0.00 +0.065 C ATOM 17 N LIG 1 4.819 0.707 -2.434 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 5.353 1.292 -1.791 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 4.578 -0.596 -1.793 0.00 0.00 +0.101 C ATOM 20 C LIG 1 3.436 -0.564 -0.740 0.00 0.00 +0.088 C ATOM 21 N LIG 1 2.125 -0.199 -1.336 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 2.271 0.530 -2.610 0.00 0.00 +0.103 C BRANCH 20 23 ATOM 23 C LIG 1 3.325 -1.955 -0.063 0.00 0.00 +0.128 C BRANCH 23 24 ATOM 24 N LIG 1 4.431 -2.247 0.840 0.00 0.00 -0.300 N ATOM 25 C LIG 1 4.580 -1.581 2.055 0.00 0.00 +0.216 C ATOM 26 O LIG 1 3.999 -0.565 2.404 0.00 0.00 -0.276 OA ATOM 27 C LIG 1 5.540 -2.374 2.908 0.00 0.00 +0.097 C ATOM 28 C LIG 1 6.122 -3.388 1.930 0.00 0.00 +0.028 C ATOM 29 C LIG 1 5.021 -3.559 0.904 0.00 0.00 +0.108 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 30 ATOM 30 C LIG 1 -5.618 0.684 -1.912 0.00 0.00 +0.093 C BRANCH 30 31 ATOM 31 C LIG 1 -5.980 -0.774 -1.762 0.00 0.00 -0.006 A ATOM 32 C LIG 1 -7.069 -1.156 -0.968 0.00 0.00 +0.130 A ATOM 33 F LIG 1 -7.821 -0.223 -0.368 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -7.407 -2.493 -0.794 0.00 0.00 +0.077 A ATOM 35 C LIG 1 -6.641 -3.466 -1.420 0.00 0.00 +0.126 A ATOM 36 F LIG 1 -6.956 -4.758 -1.259 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -5.551 -3.121 -2.213 0.00 0.00 +0.039 A ATOM 38 C LIG 1 -5.218 -1.776 -2.385 0.00 0.00 +0.009 A ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 6