REMARK Name = BDB001340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 2.067 -1.593 0.813 0.00 0.00 +0.186 C ENDROOT BRANCH 1 4 ATOM 2 O LIG 1 3.797 -0.116 2.470 0.00 0.00 -0.270 OA ATOM 3 C LIG 1 4.291 -0.900 1.667 0.00 0.00 +0.248 C ATOM 4 N LIG 1 3.521 -1.726 0.887 0.00 0.00 -0.298 N ATOM 5 H LIG 1 3.965 -2.334 0.202 0.00 0.00 +0.150 HD BRANCH 3 6 ATOM 6 C LIG 1 5.771 -0.996 1.516 0.00 0.00 +0.079 A ATOM 7 C LIG 1 6.419 -1.475 0.367 0.00 0.00 +0.141 A ATOM 8 C LIG 1 7.816 -1.564 0.323 0.00 0.00 +0.047 A ATOM 9 C LIG 1 8.579 -1.129 1.405 0.00 0.00 +0.004 A ATOM 10 C LIG 1 7.949 -0.615 2.537 0.00 0.00 +0.001 A ATOM 11 C LIG 1 6.554 -0.548 2.592 0.00 0.00 +0.017 A BRANCH 7 12 ATOM 12 O LIG 1 5.735 -1.931 -0.735 0.00 0.00 -0.455 OA BRANCH 12 13 ATOM 13 C LIG 1 5.333 -1.009 -1.682 0.00 0.00 +0.128 A ATOM 14 C LIG 1 4.508 -1.526 -2.687 0.00 0.00 +0.046 A ATOM 15 C LIG 1 4.014 -0.694 -3.692 0.00 0.00 +0.004 A ATOM 16 C LIG 1 4.346 0.659 -3.698 0.00 0.00 +0.000 A ATOM 17 C LIG 1 5.172 1.178 -2.702 0.00 0.00 +0.004 A ATOM 18 C LIG 1 5.669 0.347 -1.695 0.00 0.00 +0.046 A ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 3 6 ENDBRANCH 1 4 BRANCH 1 19 ATOM 19 C LIG 1 1.537 -2.869 0.154 0.00 0.00 +0.326 C ATOM 20 O LIG 1 2.152 -3.501 -0.697 0.00 0.00 -0.249 OA BRANCH 19 21 ATOM 21 OXT LIG 1 0.310 -3.249 0.579 0.00 0.00 -0.479 OA ATOM 22 HXT LIG 1 -0.096 -2.632 1.220 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 1 23 ATOM 23 C LIG 1 1.653 -0.365 -0.010 0.00 0.00 +0.071 C BRANCH 23 24 ATOM 24 C LIG 1 0.185 -0.066 0.067 0.00 0.00 -0.019 A ATOM 25 C LIG 1 -0.816 -0.393 -0.889 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -2.052 0.081 -0.410 0.00 0.00 +0.058 A ATOM 27 C LIG 1 -3.229 -0.185 -1.142 0.00 0.00 +0.042 A ATOM 28 C LIG 1 -3.143 -0.876 -2.356 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -1.928 -1.317 -2.850 0.00 0.00 +0.016 A ATOM 30 BR LIG 1 -4.727 -1.218 -3.335 0.00 0.00 -0.050 Br ATOM 31 N LIG 1 -1.809 0.750 0.800 0.00 0.00 -0.287 N ATOM 32 C LIG 1 -2.659 1.488 1.661 0.00 0.00 +0.232 C ATOM 33 O LIG 1 -2.235 1.808 2.769 0.00 0.00 -0.272 OA ATOM 34 C LIG 1 -0.762 -1.083 -2.122 0.00 0.00 +0.011 A ATOM 35 C LIG 1 -0.459 0.580 1.094 0.00 0.00 +0.098 A BRANCH 32 36 ATOM 36 C LIG 1 -4.034 1.867 1.188 0.00 0.00 +0.099 C BRANCH 36 37 ATOM 37 C LIG 1 -5.079 0.895 1.737 0.00 0.00 +0.013 C BRANCH 37 38 ATOM 38 C LIG 1 -6.536 1.187 1.367 0.00 0.00 -0.011 C ATOM 39 C LIG 1 -7.063 2.553 1.797 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -8.381 2.687 1.039 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -8.239 1.817 -0.211 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -6.856 1.175 -0.126 0.00 0.00 +0.003 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11