REMARK Name = BDB056021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.046 1.716 -1.970 0.00 0.00 +0.094 A ATOM 2 N LIG 1 -0.060 2.007 -1.106 0.00 0.00 -0.172 NA ATOM 3 N LIG 1 1.070 1.884 -1.818 0.00 0.00 -0.263 N ATOM 4 H LIG 1 1.939 2.115 -1.353 0.00 0.00 +0.190 HD ATOM 5 C LIG 1 0.871 1.474 -3.107 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -0.497 1.390 -3.242 0.00 0.00 +0.073 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -5.174 1.852 -0.772 0.00 0.00 -0.030 A ATOM 8 C LIG 1 -4.813 1.319 -2.016 0.00 0.00 +0.006 A ATOM 9 C LIG 1 -3.471 1.275 -2.411 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -2.459 1.757 -1.569 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -2.827 2.280 -0.321 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -4.168 2.326 0.076 0.00 0.00 +0.006 A BRANCH 7 13 ATOM 13 C LIG 1 -6.615 1.867 -0.340 0.00 0.00 +0.141 C BRANCH 13 18 ATOM 14 O LIG 1 -9.188 1.210 0.366 0.00 0.00 -0.252 OA ATOM 15 C LIG 1 -8.326 0.354 0.506 0.00 0.00 +0.304 C ATOM 16 N LIG 1 -8.493 -0.921 1.001 0.00 0.00 -0.269 N ATOM 17 H LIG 1 -7.722 -1.549 0.829 0.00 0.00 +0.156 HD ATOM 18 N LIG 1 -7.010 0.564 0.148 0.00 0.00 -0.295 N ATOM 19 H LIG 1 -6.328 0.094 0.724 0.00 0.00 +0.151 HD BRANCH 16 20 ATOM 20 C LIG 1 -9.665 -1.490 1.534 0.00 0.00 +0.035 A ATOM 21 C LIG 1 -9.634 -2.861 1.833 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -10.756 -3.496 2.371 0.00 0.00 +0.040 A ATOM 23 C LIG 1 -11.908 -2.761 2.613 0.00 0.00 +0.124 A ATOM 24 F LIG 1 -12.983 -3.369 3.129 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -11.956 -1.402 2.330 0.00 0.00 +0.040 A ATOM 26 C LIG 1 -10.834 -0.765 1.791 0.00 0.00 +0.026 A ENDBRANCH 16 20 ENDBRANCH 13 18 ENDBRANCH 7 13 ENDBRANCH 1 10 BRANCH 5 27 ATOM 27 N LIG 1 1.826 1.252 -4.079 0.00 0.00 -0.267 N ATOM 28 H LIG 1 1.500 1.174 -5.037 0.00 0.00 +0.157 HD ATOM 29 C LIG 1 3.199 1.265 -3.977 0.00 0.00 +0.249 C ATOM 30 O LIG 1 3.896 1.347 -4.986 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 3.872 1.126 -2.672 0.00 0.00 +0.037 A ATOM 32 C LIG 1 3.609 0.027 -1.847 0.00 0.00 +0.016 A ATOM 33 C LIG 1 4.257 -0.089 -0.612 0.00 0.00 +0.046 A ATOM 34 C LIG 1 5.178 0.880 -0.209 0.00 0.00 +0.121 A ATOM 35 C LIG 1 5.456 1.958 -1.058 0.00 0.00 +0.046 A ATOM 36 C LIG 1 4.813 2.082 -2.291 0.00 0.00 +0.016 A BRANCH 34 37 ATOM 37 O LIG 1 5.882 0.894 0.961 0.00 0.00 -0.491 OA BRANCH 37 38 ATOM 38 C LIG 1 5.647 -0.134 1.927 0.00 0.00 +0.244 C BRANCH 38 39 ATOM 39 C LIG 1 6.468 -1.410 1.647 0.00 0.00 +0.125 C BRANCH 39 40 ATOM 40 N LIG 1 7.872 -1.344 2.097 0.00 0.00 -0.295 NA ATOM 41 C LIG 1 8.629 -0.278 1.401 0.00 0.00 +0.112 C ATOM 42 C LIG 1 10.143 -0.542 1.423 0.00 0.00 +0.175 C ATOM 43 O LIG 1 10.508 -1.736 0.716 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 9.469 -2.724 0.711 0.00 0.00 +0.175 C ATOM 45 C LIG 1 8.559 -2.647 1.947 0.00 0.00 +0.112 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 5 27 TORSDOF 10