REMARK Name = BDB005899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.162 -1.308 0.450 0.00 0.00 +0.150 A ATOM 2 N LIG 1 3.960 -0.020 0.068 0.00 0.00 -0.238 NA ATOM 3 C LIG 1 2.711 0.424 -0.227 0.00 0.00 +0.099 A ATOM 4 C LIG 1 1.643 -0.470 -0.086 0.00 0.00 +0.096 A ATOM 5 C LIG 1 1.868 -1.796 0.284 0.00 0.00 +0.095 A ATOM 6 N LIG 1 0.703 -2.513 0.309 0.00 0.00 -0.214 NA ATOM 7 C LIG 1 -0.241 -1.671 -0.025 0.00 0.00 +0.200 A ATOM 8 N LIG 1 0.265 -0.397 -0.199 0.00 0.00 -0.310 N ATOM 9 C LIG 1 3.155 -2.248 0.565 0.00 0.00 +0.065 A ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 2.628 1.796 -0.698 0.00 0.00 +0.022 A ATOM 11 C LIG 1 2.286 2.110 -2.020 0.00 0.00 +0.033 A ATOM 12 C LIG 1 2.232 3.441 -2.426 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 1.787 3.841 -4.034 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 2.534 4.428 -1.502 0.00 0.00 +0.130 A ATOM 15 N LIG 1 2.889 4.172 -0.222 0.00 0.00 -0.261 NA ATOM 16 C LIG 1 2.946 2.866 0.140 0.00 0.00 +0.120 A ENDBRANCH 3 10 BRANCH 7 17 ATOM 17 N LIG 1 -1.567 -1.935 -0.171 0.00 0.00 -0.289 N ATOM 18 C LIG 1 -1.927 -2.554 -1.484 0.00 0.00 +0.132 C ATOM 19 C LIG 1 -1.810 -4.104 -1.450 0.00 0.00 +0.187 C ATOM 20 O LIG 1 -2.481 -4.710 -0.333 0.00 0.00 -0.376 OA ATOM 21 C LIG 1 -1.967 -4.177 0.895 0.00 0.00 +0.179 C ATOM 22 C LIG 1 -2.178 -2.660 0.972 0.00 0.00 +0.136 C BRANCH 18 23 ATOM 23 C LIG 1 -3.276 -2.008 -1.953 0.00 0.00 -0.025 A ATOM 24 C LIG 1 -3.310 -0.807 -2.686 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -4.519 -0.264 -3.126 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.717 -0.911 -2.840 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.705 -2.099 -2.115 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.495 -2.643 -1.674 0.00 0.00 +0.005 A ENDBRANCH 18 23 ENDBRANCH 7 17 BRANCH 1 29 ATOM 29 C LIG 1 5.563 -1.734 0.754 0.00 0.00 +0.358 C ATOM 30 O LIG 1 5.866 -2.871 1.087 0.00 0.00 -0.243 OA BRANCH 29 31 ATOM 31 O LIG 1 6.421 -0.693 0.605 0.00 0.00 -0.460 OA BRANCH 31 33 ATOM 32 C LIG 1 8.477 -1.501 -0.381 0.00 0.00 +0.048 C ATOM 33 C LIG 1 7.802 -0.972 0.870 0.00 0.00 +0.229 C ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 1 29 BRANCH 8 34 ATOM 34 C LIG 1 -0.544 0.790 -0.417 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -0.633 1.748 0.789 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -1.432 1.160 1.970 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -2.915 1.506 1.891 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -3.155 3.027 1.936 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -3.547 3.489 3.340 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -1.941 3.830 1.436 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.218 3.095 0.314 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 8