REMARK Name = BDB010321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.332 -2.023 -1.508 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.117 -1.350 -1.538 0.00 0.00 +0.129 A ATOM 3 C LIG 1 1.042 -2.024 -1.883 0.00 0.00 +0.185 A ATOM 4 N LIG 1 2.117 -1.187 -1.919 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.654 -0.003 -1.592 0.00 0.00 +0.201 A ATOM 6 N LIG 1 1.095 -3.333 -2.170 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -0.104 -3.926 -2.075 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.317 -0.076 -1.248 0.00 0.00 -0.307 N ATOM 9 N LIG 1 -1.288 -3.342 -1.772 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.343 1.173 -1.554 0.00 0.00 -0.294 N ATOM 11 C LIG 1 3.814 1.055 -1.378 0.00 0.00 +0.106 C ATOM 12 C LIG 1 4.401 2.207 -2.208 0.00 0.00 +0.029 C ATOM 13 C LIG 1 3.426 2.292 -3.365 0.00 0.00 +0.021 C ATOM 14 C LIG 1 2.083 2.100 -2.673 0.00 0.00 +0.108 C BRANCH 11 15 ATOM 15 C LIG 1 4.181 1.106 0.091 0.00 0.00 -0.024 A ATOM 16 C LIG 1 4.742 -0.025 0.704 0.00 0.00 +0.043 A ATOM 17 C LIG 1 5.078 0.004 2.054 0.00 0.00 +0.124 A ATOM 18 F LIG 1 5.619 -1.082 2.622 0.00 0.00 -0.205 F ATOM 19 C LIG 1 4.864 1.140 2.823 0.00 0.00 +0.038 A ATOM 20 C LIG 1 4.293 2.266 2.236 0.00 0.00 +0.003 A ATOM 21 C LIG 1 3.946 2.246 0.881 0.00 0.00 +0.005 A ENDBRANCH 11 15 ENDBRANCH 5 10 BRANCH 1 22 ATOM 22 N LIG 1 -2.538 -1.380 -1.238 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -2.611 -0.540 -1.802 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 -4.945 -1.260 -1.516 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -3.762 -2.195 -1.244 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 -3.904 -2.946 0.088 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -5.234 -3.659 0.466 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -4.892 -3.347 1.939 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -4.057 -2.157 1.421 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 7 30 ATOM 30 C LIG 1 -0.169 -5.405 -2.355 0.00 0.00 +0.375 C ATOM 31 O LIG 1 -1.168 -6.107 -2.341 0.00 0.00 -0.242 OA BRANCH 30 32 ATOM 32 O LIG 1 1.033 -5.954 -2.646 0.00 0.00 -0.475 OA ATOM 33 H LIG 1 0.834 -6.900 -2.795 0.00 0.00 +0.296 HD ENDBRANCH 30 32 ENDBRANCH 7 30 BRANCH 8 34 ATOM 34 C LIG 1 -0.462 0.978 -0.621 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -0.868 0.692 0.844 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -1.943 1.686 1.305 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -1.420 3.115 1.471 0.00 0.00 +0.003 C ATOM 38 C LIG 1 0.023 3.185 2.002 0.00 0.00 -0.014 C ATOM 39 C LIG 1 0.221 4.412 2.889 0.00 0.00 +0.007 C ATOM 40 C LIG 1 0.402 1.901 2.739 0.00 0.00 +0.003 C ATOM 41 C LIG 1 0.332 0.683 1.814 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 9