REMARK Name = BDB005431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.084 -1.024 -0.272 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.074 -0.682 0.640 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.084 -0.713 -0.074 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.539 -0.519 0.098 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.009 -0.918 -1.272 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.931 -1.206 -2.156 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.950 -1.530 -3.332 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.749 -1.073 -1.341 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.584 -1.234 -1.486 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.393 -1.042 -1.608 0.00 0.00 +0.057 A ATOM 11 C LIG 1 -4.830 -1.237 -2.923 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.192 -1.354 -3.206 0.00 0.00 +0.061 A ATOM 13 CL LIG 1 -6.735 -1.583 -4.819 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -7.097 -1.278 -2.163 0.00 0.00 +0.130 A ATOM 15 N LIG 1 -6.731 -1.097 -0.876 0.00 0.00 -0.260 NA ATOM 16 C LIG 1 -5.399 -0.983 -0.638 0.00 0.00 +0.134 A ENDBRANCH 5 10 BRANCH 4 17 ATOM 17 C LIG 1 -2.917 0.913 0.444 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -3.595 1.193 1.644 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -3.950 2.504 1.976 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.632 3.549 1.112 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -4.064 5.161 1.526 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -2.964 3.295 -0.082 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.609 1.985 -0.415 0.00 0.00 +0.007 A ENDBRANCH 4 17 BRANCH 1 25 ATOM 24 C LIG 1 3.027 -2.118 0.885 0.00 0.00 +0.131 A ATOM 25 C LIG 1 2.511 -1.123 0.038 0.00 0.00 +0.060 A ATOM 26 C LIG 1 3.399 -0.224 -0.568 0.00 0.00 +0.028 A ATOM 27 C LIG 1 4.766 -0.276 -0.269 0.00 0.00 +0.038 A ATOM 28 C LIG 1 5.263 -1.257 0.596 0.00 0.00 +0.016 A ATOM 29 C LIG 1 4.391 -2.174 1.181 0.00 0.00 +0.047 A BRANCH 27 30 ATOM 30 C LIG 1 5.722 0.654 -0.915 0.00 0.00 +0.246 C ATOM 31 N LIG 1 5.443 2.020 -0.927 0.00 0.00 -0.304 N ATOM 32 C LIG 1 4.533 2.690 -0.010 0.00 0.00 +0.132 C ATOM 33 C LIG 1 6.297 2.885 -1.723 0.00 0.00 +0.132 C ATOM 34 O LIG 1 6.727 0.165 -1.427 0.00 0.00 -0.270 OA ENDBRANCH 27 30 BRANCH 24 36 ATOM 35 C LIG 1 2.086 -4.198 0.675 0.00 0.00 +0.277 C ATOM 36 O LIG 1 2.196 -3.028 1.492 0.00 0.00 -0.494 OA ENDBRANCH 24 36 ENDBRANCH 1 25 BRANCH 2 37 ATOM 37 C LIG 1 0.272 -0.344 2.046 0.00 0.00 +0.083 C ATOM 38 C LIG 1 -0.684 -1.080 2.983 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.257 1.166 2.277 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6