REMARK Name = BDB029183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.267 1.299 1.830 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.862 1.792 0.702 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.883 0.938 0.348 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.686 1.275 -0.809 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.256 2.445 -1.448 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.195 3.201 -0.969 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.995 2.886 -2.612 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.656 0.616 -1.171 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.895 -0.134 1.280 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.470 2.927 0.076 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.888 0.128 2.196 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.722 -1.324 1.338 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -4.825 -2.164 0.218 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.615 -3.328 0.248 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -6.306 -3.638 1.423 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -6.198 -2.797 2.533 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -6.868 -3.113 3.652 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -5.415 -1.651 2.505 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -5.646 -4.160 -0.991 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -4.946 -3.901 -1.962 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.478 -5.240 -1.012 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.470 -5.843 -1.820 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.007 -5.506 -0.188 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.096 -4.757 1.535 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -7.467 -4.753 2.440 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.160 1.925 2.530 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.419 2.071 0.682 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.377 2.518 0.219 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.178 1.532 1.937 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.946 0.804 2.563 0.00 0.00 -0.274 OA BRANCH 27 37 ATOM 31 C LIG 1 3.914 1.252 -0.412 0.00 0.00 +0.126 A ATOM 32 N LIG 1 3.872 1.616 -1.707 0.00 0.00 -0.203 NA ATOM 33 C LIG 1 2.721 2.131 -2.191 0.00 0.00 +0.235 A ATOM 34 F LIG 1 2.727 2.485 -3.487 0.00 0.00 -0.182 F ATOM 35 C LIG 1 1.567 2.307 -1.445 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 0.159 2.983 -2.180 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 1.589 1.916 -0.107 0.00 0.00 +0.060 A ATOM 38 C LIG 1 2.787 1.408 0.406 0.00 0.00 +0.068 A BRANCH 31 41 ATOM 39 C LIG 1 6.826 2.326 -0.753 0.00 0.00 +0.029 C ATOM 40 C LIG 1 6.317 0.880 -0.739 0.00 0.00 +0.086 C ATOM 41 N LIG 1 5.113 0.774 0.132 0.00 0.00 -0.310 N ATOM 42 C LIG 1 5.012 -0.490 0.903 0.00 0.00 +0.122 C ATOM 43 C LIG 1 5.661 -1.662 0.133 0.00 0.00 +0.103 C ATOM 44 N LIG 1 7.107 -1.479 -0.116 0.00 0.00 -0.302 NA ATOM 45 C LIG 1 7.519 -2.222 -1.305 0.00 0.00 +0.105 C ATOM 46 C LIG 1 7.456 -0.045 -0.215 0.00 0.00 +0.106 C ENDBRANCH 31 41 ENDBRANCH 27 37 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7