REMARK Name = BDB005475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.800 -0.377 0.169 0.00 0.00 -0.320 N ATOM 2 C LIG 1 -0.417 -0.750 -0.316 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -1.750 -0.182 -0.628 0.00 0.00 +0.161 C ATOM 4 N LIG 1 -2.384 -1.379 -1.274 0.00 0.00 -0.250 N ATOM 5 C LIG 1 -1.545 -2.527 -1.247 0.00 0.00 +0.272 C ATOM 6 O LIG 1 -1.754 -3.656 -1.659 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 -0.317 -2.062 -0.651 0.00 0.00 +0.150 A ATOM 8 N LIG 1 0.905 -2.563 -0.370 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 1.605 -1.524 0.080 0.00 0.00 +0.149 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -3.692 -1.343 -1.854 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.317 -0.137 -2.218 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.659 1.029 -2.107 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.607 -0.115 -2.758 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.344 1.381 -3.194 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.306 -1.300 -2.959 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.705 -2.508 -2.622 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.414 -2.527 -2.078 0.00 0.00 +0.026 A ENDBRANCH 4 10 BRANCH 3 18 ATOM 18 C LIG 1 -2.514 0.273 0.606 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.965 1.601 0.704 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.678 2.035 1.825 0.00 0.00 +0.019 A ATOM 21 C LIG 1 -3.953 1.150 2.870 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -3.513 -0.173 2.787 0.00 0.00 +0.019 A ATOM 23 C LIG 1 -2.802 -0.609 1.664 0.00 0.00 +0.007 A BRANCH 21 24 ATOM 24 C LIG 1 -4.684 1.596 4.019 0.00 0.00 +0.099 C ATOM 25 N LIG 1 -5.274 1.961 4.950 0.00 0.00 -0.191 NA ENDBRANCH 21 24 ENDBRANCH 3 18 BRANCH 9 26 ATOM 26 C LIG 1 3.013 -1.618 0.447 0.00 0.00 +0.097 A ATOM 27 C LIG 1 4.035 -0.885 -0.133 0.00 0.00 +0.231 A ATOM 28 N LIG 1 5.333 -0.988 0.220 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 5.611 -1.889 1.175 0.00 0.00 +0.321 A ATOM 30 N LIG 1 4.715 -2.671 1.789 0.00 0.00 -0.202 NA ATOM 31 C LIG 1 3.433 -2.527 1.395 0.00 0.00 +0.133 A BRANCH 27 32 ATOM 32 O LIG 1 3.689 0.014 -1.129 0.00 0.00 -0.479 OA ATOM 33 C LIG 1 4.805 0.687 -1.704 0.00 0.00 +0.279 C ENDBRANCH 27 32 BRANCH 29 34 ATOM 34 O LIG 1 6.908 -2.056 1.606 0.00 0.00 -0.466 OA ATOM 35 C LIG 1 7.843 -1.265 0.887 0.00 0.00 +0.280 C ENDBRANCH 29 34 ENDBRANCH 9 26 BRANCH 1 36 ATOM 36 C LIG 1 1.205 0.922 0.698 0.00 0.00 +0.112 C ATOM 37 C LIG 1 0.627 1.191 2.089 0.00 0.00 +0.033 C BRANCH 36 38 ATOM 38 C LIG 1 0.943 2.068 -0.289 0.00 0.00 +0.184 C BRANCH 38 40 ATOM 39 C LIG 1 1.397 4.344 -0.721 0.00 0.00 +0.194 C ATOM 40 O LIG 1 1.580 3.258 0.179 0.00 0.00 -0.381 OA ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 9