REMARK Name = BDB057453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.602 0.469 -1.592 0.00 0.00 -0.027 A ATOM 2 C LIG 1 0.119 0.884 -0.340 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -1.215 0.659 0.028 0.00 0.00 -0.002 A ATOM 4 C LIG 1 -1.750 1.106 1.366 0.00 0.00 +0.265 C ATOM 5 O LIG 1 -2.579 2.259 1.267 0.00 0.00 -0.487 OA ATOM 6 C LIG 1 -3.794 2.172 0.634 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -4.284 1.123 -0.170 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.504 -0.117 -0.465 0.00 0.00 -0.000 C ATOM 9 C LIG 1 -4.049 -1.349 -0.285 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -5.433 -1.657 0.226 0.00 0.00 +0.048 C ATOM 11 C LIG 1 -5.521 1.309 -0.823 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -6.283 2.463 -0.630 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -5.810 3.471 0.198 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -4.568 3.329 0.815 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -2.087 0.034 -0.876 0.00 0.00 -0.010 A ATOM 16 C LIG 1 -1.622 -0.363 -2.133 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -0.287 -0.151 -2.484 0.00 0.00 +0.006 A ENDROOT BRANCH 9 18 ATOM 18 C LIG 1 -3.298 -2.593 -0.581 0.00 0.00 +0.179 A ATOM 19 N LIG 1 -2.171 -2.863 0.072 0.00 0.00 -0.272 N ATOM 20 H LIG 1 -1.684 -2.310 0.754 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 -1.742 -4.049 -0.380 0.00 0.00 +0.440 A ATOM 22 O LIG 1 -0.730 -4.629 -0.020 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 -2.632 -4.508 -1.316 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 -3.655 -3.513 -1.410 0.00 0.00 -0.055 NA ENDBRANCH 9 18 BRANCH 1 25 ATOM 25 C LIG 1 2.020 0.752 -2.035 0.00 0.00 +0.158 C BRANCH 25 27 ATOM 26 C LIG 1 3.533 -0.737 -0.646 0.00 0.00 +0.111 A ATOM 27 N LIG 1 3.014 0.492 -1.002 0.00 0.00 -0.323 N ATOM 28 C LIG 1 3.649 1.460 -0.249 0.00 0.00 +0.069 A ATOM 29 C LIG 1 4.545 0.748 0.543 0.00 0.00 +0.095 A ATOM 30 C LIG 1 5.377 1.423 1.457 0.00 0.00 +0.005 A ATOM 31 C LIG 1 5.254 2.826 1.529 0.00 0.00 +0.008 A ATOM 32 C LIG 1 4.348 3.523 0.728 0.00 0.00 +0.002 A ATOM 33 C LIG 1 3.526 2.853 -0.181 0.00 0.00 +0.028 A ATOM 34 N LIG 1 4.459 -0.595 0.282 0.00 0.00 -0.232 NA BRANCH 26 35 ATOM 35 C LIG 1 3.121 -2.050 -1.231 0.00 0.00 +0.074 C BRANCH 35 37 ATOM 36 C LIG 1 2.547 -3.239 0.953 0.00 0.00 +0.004 C ATOM 37 C LIG 1 2.050 -2.763 -0.405 0.00 0.00 +0.004 C ENDBRANCH 35 37 ENDBRANCH 26 35 BRANCH 30 38 ATOM 38 C LIG 1 6.367 0.709 2.331 0.00 0.00 +0.193 C BRANCH 38 39 ATOM 39 O LIG 1 6.051 0.923 3.703 0.00 0.00 -0.390 OA ATOM 40 H LIG 1 5.099 0.740 3.789 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 7