REMARK Name = BDB007028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.276 1.389 0.234 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.886 0.423 1.017 0.00 0.00 -0.268 N ATOM 3 C LIG 1 2.267 0.314 1.252 0.00 0.00 +0.058 A ATOM 4 C LIG 1 2.549 -0.767 2.078 0.00 0.00 +0.070 A ATOM 5 N LIG 1 3.782 -1.131 2.482 0.00 0.00 -0.257 NA ATOM 6 C LIG 1 4.790 -0.359 2.012 0.00 0.00 +0.115 A ATOM 7 C LIG 1 4.616 0.757 1.185 0.00 0.00 -0.023 A ATOM 8 C LIG 1 1.283 -1.474 2.510 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.039 -1.266 4.007 0.00 0.00 +0.019 C ATOM 10 C LIG 1 1.328 -2.965 2.170 0.00 0.00 +0.019 C ATOM 11 C LIG 1 3.311 1.096 0.797 0.00 0.00 +0.030 A ATOM 12 C LIG 1 0.224 -0.730 1.659 0.00 0.00 +0.126 C ATOM 13 O LIG 1 0.879 2.305 -0.332 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -1.254 1.312 0.100 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 -0.130 -2.055 -2.692 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -1.435 -1.254 -2.732 0.00 0.00 +0.065 C ATOM 17 N LIG 1 -2.493 -2.079 -2.098 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 -2.091 -2.480 -1.248 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -3.591 -1.197 -1.661 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -3.144 -0.174 -0.562 0.00 0.00 +0.085 C ATOM 21 N LIG 1 -1.681 0.122 -0.652 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 -1.246 0.143 -2.062 0.00 0.00 +0.103 C BRANCH 20 23 ATOM 23 C LIG 1 -4.103 1.061 -0.580 0.00 0.00 +0.104 C BRANCH 23 24 ATOM 24 N LIG 1 -5.536 0.736 -0.445 0.00 0.00 -0.296 NA ATOM 25 C LIG 1 -5.847 0.122 0.867 0.00 0.00 +0.112 C ATOM 26 C LIG 1 -7.311 0.341 1.278 0.00 0.00 +0.175 C ATOM 27 O LIG 1 -7.622 1.727 1.472 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 -6.866 2.599 0.620 0.00 0.00 +0.175 C ATOM 29 C LIG 1 -6.393 1.923 -0.676 0.00 0.00 +0.112 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 30 ATOM 30 C LIG 1 5.801 1.552 0.702 0.00 0.00 +0.071 C BRANCH 30 31 ATOM 31 C LIG 1 6.487 0.940 -0.498 0.00 0.00 -0.043 A ATOM 32 C LIG 1 7.660 0.183 -0.341 0.00 0.00 +0.007 A ATOM 33 C LIG 1 8.281 -0.393 -1.450 0.00 0.00 +0.038 A ATOM 34 C LIG 1 7.731 -0.216 -2.714 0.00 0.00 +0.123 A ATOM 35 F LIG 1 8.330 -0.770 -3.776 0.00 0.00 -0.205 F ATOM 36 C LIG 1 6.570 0.525 -2.891 0.00 0.00 +0.038 A ATOM 37 C LIG 1 5.946 1.102 -1.784 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 6