REMARK Name = BDB005525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.738 -0.918 0.765 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.851 0.145 0.526 0.00 0.00 -0.320 N ATOM 3 C LIG 1 -0.385 -0.337 0.832 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.795 0.105 0.918 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.415 -1.147 1.445 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.470 -2.177 1.696 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.623 -3.262 2.228 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.211 -1.613 1.269 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.090 -1.974 1.252 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.805 -1.260 1.730 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.487 -2.483 1.612 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.864 -3.558 1.105 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.850 -2.578 1.906 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.684 -4.077 1.737 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.561 -1.452 2.313 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.909 -0.226 2.412 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.545 -0.130 2.116 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.390 0.531 -0.411 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.967 1.806 -0.546 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.524 2.212 -1.761 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.514 1.347 -2.853 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.194 1.853 -4.349 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.956 0.077 -2.739 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.398 -0.330 -1.524 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.899 -0.875 0.458 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.218 -0.576 -0.658 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 3.872 -0.604 -0.555 0.00 0.00 +0.231 A ATOM 28 C LIG 1 3.189 -0.887 0.615 0.00 0.00 +0.097 A ATOM 29 C LIG 1 4.005 -1.204 1.682 0.00 0.00 +0.133 A ATOM 30 N LIG 1 5.353 -1.189 1.639 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 7.824 -0.603 -0.836 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.276 -0.859 0.449 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.120 -0.337 -1.685 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 3.904 -0.107 -2.852 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.218 1.509 0.156 0.00 0.00 +0.111 C ATOM 36 C LIG 1 0.723 2.545 1.172 0.00 0.00 +0.033 C BRANCH 35 37 ATOM 37 C LIG 1 0.792 1.868 -1.274 0.00 0.00 +0.180 C BRANCH 37 38 ATOM 38 O LIG 1 1.510 3.017 -1.720 0.00 0.00 -0.393 OA ATOM 39 H LIG 1 1.240 3.182 -2.641 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 2 35 TORSDOF 8