REMARK Name = BDB008719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.810 -0.157 -0.363 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.525 -0.543 -0.745 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.276 -0.947 -2.045 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.005 -1.375 -2.201 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 -1.585 -1.244 -1.018 0.00 0.00 +0.162 A ATOM 6 N LIG 1 1.186 -0.934 -3.027 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 2.367 -0.472 -2.609 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.722 -0.593 -0.145 0.00 0.00 -0.314 N ATOM 9 N LIG 1 2.727 -0.093 -1.349 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.951 -1.696 -0.725 0.00 0.00 +0.107 A ATOM 11 N LIG 1 -3.219 -2.002 0.566 0.00 0.00 -0.251 NA ATOM 12 C LIG 1 -4.466 -2.458 0.840 0.00 0.00 +0.120 A ATOM 13 C LIG 1 -5.476 -2.631 -0.108 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -5.166 -2.315 -1.444 0.00 0.00 -0.014 A ATOM 15 C LIG 1 -6.150 -2.482 -2.433 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -7.421 -2.952 -2.099 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -7.726 -3.263 -0.775 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -6.759 -3.105 0.218 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -3.882 -1.847 -1.749 0.00 0.00 +0.040 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 2.135 0.126 0.951 0.00 0.00 -0.324 N ATOM 21 H LIG 1 1.608 -0.458 1.592 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 4.125 1.609 0.844 0.00 0.00 +0.028 C ATOM 23 C LIG 1 3.506 0.344 1.428 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 4.382 -0.909 1.331 0.00 0.00 +0.009 C ATOM 25 C LIG 1 5.265 -1.236 0.089 0.00 0.00 +0.005 C ATOM 26 C LIG 1 6.278 -1.861 1.069 0.00 0.00 +0.001 C ATOM 27 C LIG 1 5.711 -0.911 2.144 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 3.460 -0.335 -3.637 0.00 0.00 +0.375 C ATOM 29 O LIG 1 3.397 -0.657 -4.810 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 4.573 0.222 -3.079 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 4.388 0.415 -2.131 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 -1.099 0.096 1.084 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -1.094 1.601 0.913 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -1.978 2.224 0.019 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.972 3.613 -0.137 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.085 4.410 0.599 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.218 3.790 1.511 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.223 2.401 1.667 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -1.089 5.911 0.447 0.00 0.00 +0.417 C ATOM 40 F LIG 1 0.142 6.470 0.631 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -1.503 6.325 -0.784 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.913 6.519 1.344 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 9