REMARK Name = BDB008187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.521 0.582 -1.401 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.717 -1.519 -0.786 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.552 -0.437 -1.632 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.708 -0.646 -2.612 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.179 -1.611 0.316 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.662 -2.612 -1.326 0.00 0.00 +0.156 C ATOM 7 C LIG 1 -5.085 -2.080 -1.449 0.00 0.00 +0.038 C BRANCH 6 10 ATOM 8 C LIG 1 -3.729 -6.072 0.242 0.00 0.00 +0.109 C ATOM 9 C LIG 1 -3.955 -5.014 -0.804 0.00 0.00 +0.211 C ATOM 10 N LIG 1 -3.600 -3.749 -0.416 0.00 0.00 -0.304 N ATOM 11 H LIG 1 -3.085 -3.604 0.448 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -4.412 -5.279 -1.911 0.00 0.00 -0.276 OA ENDBRANCH 6 10 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 C LIG 1 -0.157 -0.039 -1.810 0.00 0.00 +0.234 C ATOM 14 N LIG 1 0.973 0.608 -1.376 0.00 0.00 -0.303 N ATOM 15 H LIG 1 0.925 1.320 -0.653 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -0.092 -1.006 -2.573 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 2.311 0.089 -1.643 0.00 0.00 +0.156 C ATOM 18 C LIG 1 2.814 0.565 -3.001 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 19 C LIG 1 3.243 0.567 -0.508 0.00 0.00 +0.237 C ATOM 20 N LIG 1 4.486 -0.042 -0.533 0.00 0.00 -0.284 N ATOM 21 H LIG 1 4.631 -0.758 -1.234 0.00 0.00 +0.155 HD ATOM 22 O LIG 1 2.854 1.407 0.303 0.00 0.00 -0.273 OA BRANCH 20 23 ATOM 23 C LIG 1 5.575 0.189 0.334 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.572 1.135 1.359 0.00 0.00 +0.023 A ATOM 25 C LIG 1 6.698 1.303 2.173 0.00 0.00 +0.002 A ATOM 26 C LIG 1 7.836 0.526 1.967 0.00 0.00 +0.000 A ATOM 27 C LIG 1 7.850 -0.420 0.946 0.00 0.00 +0.002 A ATOM 28 C LIG 1 6.725 -0.587 0.134 0.00 0.00 +0.023 A ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 1 13 BRANCH 1 29 ATOM 29 C LIG 1 -1.553 1.237 -0.012 0.00 0.00 +0.033 C BRANCH 29 30 ATOM 30 C LIG 1 -2.950 1.722 0.404 0.00 0.00 +0.023 C BRANCH 30 31 ATOM 31 C LIG 1 -2.926 2.426 1.761 0.00 0.00 +0.115 C BRANCH 31 32 ATOM 32 N LIG 1 -2.245 3.703 1.647 0.00 0.00 -0.356 N ATOM 33 H LIG 1 -2.668 4.303 0.942 0.00 0.00 +0.162 HD BRANCH 32 34 ATOM 34 C LIG 1 -1.900 4.482 2.691 0.00 0.00 +0.188 C ATOM 35 N LIG 1 -2.062 5.754 2.637 0.00 0.00 -0.269 NA ATOM 36 H LIG 1 -1.692 6.125 3.520 0.00 0.00 +0.190 HD BRANCH 34 37 ATOM 37 N LIG 1 -1.327 3.876 3.747 0.00 0.00 -0.370 N ATOM 38 H LIG 1 -1.986 3.252 4.200 0.00 0.00 +0.159 HD ATOM 39 H LIG 1 -0.610 3.241 3.405 0.00 0.00 +0.159 HD ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 13