REMARK Name = BDB011295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.830 0.817 0.812 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.865 0.735 -0.204 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.357 0.805 0.401 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.792 0.801 -0.001 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.424 1.059 1.337 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.468 1.137 2.382 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.633 1.319 3.576 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.191 0.993 1.742 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.171 0.990 2.027 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.840 1.050 1.565 0.00 0.00 +0.056 A ATOM 11 C LIG 1 -4.798 1.540 0.649 0.00 0.00 +0.073 A ATOM 12 C LIG 1 -6.175 1.437 0.933 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -6.619 0.864 2.122 0.00 0.00 +0.021 A ATOM 14 C LIG 1 -5.688 0.401 3.039 0.00 0.00 +0.043 A ATOM 15 CL LIG 1 -6.225 -0.311 4.510 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 -4.320 0.495 2.769 0.00 0.00 +0.044 A BRANCH 11 17 ATOM 17 C LIG 1 -4.458 2.244 -0.552 0.00 0.00 +0.101 C ATOM 18 N LIG 1 -4.194 2.804 -1.534 0.00 0.00 -0.191 NA ENDBRANCH 11 17 ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.257 -0.514 -0.605 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.855 -0.534 -1.877 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.305 -1.732 -2.439 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.159 -2.925 -1.736 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.711 -4.399 -2.429 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.568 -2.930 -0.476 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.120 -1.732 0.087 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 5.957 0.754 0.202 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.328 -0.431 0.169 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 3.996 -0.397 0.377 0.00 0.00 +0.230 A ATOM 29 C LIG 1 3.275 0.767 0.596 0.00 0.00 +0.078 A ATOM 30 C LIG 1 4.039 1.916 0.615 0.00 0.00 +0.131 A ATOM 31 N LIG 1 5.372 1.940 0.414 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 7.917 -0.461 -0.171 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.317 0.817 -0.004 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.292 -1.588 0.364 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.114 -2.739 0.205 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.162 0.663 -1.637 0.00 0.00 +0.081 C ATOM 37 C LIG 1 0.987 -0.743 -2.205 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.409 1.706 -2.464 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7