REMARK Name = BDB050405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.092 -1.419 -0.131 0.00 0.00 +0.135 A ATOM 2 C LIG 1 -1.298 -0.812 -0.464 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -2.122 -1.787 -1.119 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -1.398 -2.977 -1.154 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.891 -4.158 -1.726 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.180 -4.123 -2.263 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.948 -2.965 -2.220 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -3.832 -5.549 -2.977 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -3.435 -1.798 -1.641 0.00 0.00 +0.012 A ATOM 10 N LIG 1 -0.198 -2.734 -0.540 0.00 0.00 -0.348 N ATOM 11 H LIG 1 0.545 -3.413 -0.434 0.00 0.00 +0.166 HD ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.679 0.691 -0.210 0.00 0.00 +0.080 A ATOM 13 N LIG 1 -1.502 1.417 0.950 0.00 0.00 -0.325 N ATOM 14 C LIG 1 -1.985 2.680 0.731 0.00 0.00 +0.200 A ATOM 15 N LIG 1 -2.503 2.801 -0.466 0.00 0.00 -0.235 NA ATOM 16 C LIG 1 -2.313 1.579 -1.071 0.00 0.00 +0.097 A BRANCH 16 17 ATOM 17 C LIG 1 -2.673 1.390 -2.467 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -1.795 0.788 -3.381 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -2.170 0.626 -4.716 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -3.413 1.083 -5.141 0.00 0.00 +0.123 A ATOM 21 F LIG 1 -3.769 0.927 -6.422 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -4.286 1.705 -4.258 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -3.913 1.865 -2.922 0.00 0.00 +0.013 A ENDBRANCH 16 17 BRANCH 13 24 ATOM 24 C LIG 1 -1.088 0.939 2.261 0.00 0.00 +0.158 C BRANCH 24 25 ATOM 25 C LIG 1 -2.208 1.007 3.276 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -3.348 0.197 3.135 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -4.379 0.256 4.075 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -4.278 1.121 5.161 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -5.547 1.192 6.320 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -3.153 1.928 5.317 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -2.120 1.871 4.378 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 2 12 BRANCH 1 33 ATOM 32 O LIG 1 1.339 0.273 0.757 0.00 0.00 -0.243 OA ATOM 33 C LIG 1 1.131 -0.886 0.425 0.00 0.00 +0.356 C BRANCH 33 34 ATOM 34 O LIG 1 2.052 -1.889 0.526 0.00 0.00 -0.459 OA BRANCH 34 35 ATOM 35 C LIG 1 3.329 -1.499 1.066 0.00 0.00 +0.248 C BRANCH 35 36 ATOM 36 C LIG 1 4.202 -0.850 -0.022 0.00 0.00 +0.125 C BRANCH 36 37 ATOM 37 N LIG 1 5.546 -0.503 0.459 0.00 0.00 -0.295 NA ATOM 38 C LIG 1 5.555 0.701 1.324 0.00 0.00 +0.112 C ATOM 39 C LIG 1 6.053 1.972 0.616 0.00 0.00 +0.175 C ATOM 40 O LIG 1 7.383 1.841 0.098 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 7.709 0.498 -0.285 0.00 0.00 +0.175 C ATOM 42 C LIG 1 6.473 -0.322 -0.682 0.00 0.00 +0.112 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 9