REMARK Name = BDB055237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.253 -2.401 -0.367 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.401 -1.235 -0.035 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.380 -1.667 0.885 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.332 -1.431 -0.881 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.231 -0.878 -1.977 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.410 -0.210 -0.311 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 C LIG 1 4.507 -0.729 -1.270 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 5.556 -1.694 -0.678 0.00 0.00 -0.009 C ATOM 9 C LIG 1 6.648 -1.990 -1.716 0.00 0.00 +0.003 C ATOM 10 C LIG 1 7.796 -2.812 -1.124 0.00 0.00 +0.000 C ATOM 11 C LIG 1 7.374 -3.697 0.049 0.00 0.00 +0.000 C ATOM 12 C LIG 1 5.938 -4.175 -0.102 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.943 -3.012 -0.171 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.967 0.448 0.972 0.00 0.00 +0.243 C BRANCH 14 15 ATOM 15 O LIG 1 4.877 1.501 0.652 0.00 0.00 -0.379 OA ATOM 16 H LIG 1 4.335 2.249 0.336 0.00 0.00 +0.211 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 2.792 0.943 1.818 0.00 0.00 +0.338 C ATOM 18 O LIG 1 2.247 0.268 2.683 0.00 0.00 -0.248 OA BRANCH 17 19 ATOM 19 O LIG 1 2.409 2.188 1.413 0.00 0.00 -0.460 OA BRANCH 19 21 ATOM 20 C LIG 1 0.583 3.671 1.018 0.00 0.00 +0.052 C ATOM 21 C LIG 1 1.202 2.696 2.013 0.00 0.00 +0.170 C ATOM 22 C LIG 1 1.540 3.398 3.322 0.00 0.00 +0.052 C ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -0.976 -2.003 -1.070 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -0.783 -1.545 -1.955 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -2.090 -1.630 -0.364 0.00 0.00 +0.217 C ATOM 26 O LIG 1 -2.302 -2.103 0.756 0.00 0.00 -0.275 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.115 -0.735 -1.070 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -2.526 0.191 -2.161 0.00 0.00 +0.049 C BRANCH 28 29 ATOM 29 C LIG 1 -3.540 1.122 -2.805 0.00 0.00 -0.039 A ATOM 30 C LIG 1 -3.579 2.528 -2.564 0.00 0.00 -0.015 A ATOM 31 C LIG 1 -4.609 3.292 -3.173 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -4.695 4.676 -2.945 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -3.776 5.328 -2.127 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -2.756 4.604 -1.530 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.549 2.669 -4.006 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -5.493 1.302 -4.250 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -2.658 3.227 -1.748 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -4.499 0.535 -3.655 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -3.921 0.024 0.008 0.00 0.00 +0.109 C BRANCH 39 40 ATOM 40 C LIG 1 -3.070 0.938 0.884 0.00 0.00 +0.216 C ATOM 41 N LIG 1 -3.730 1.624 1.888 0.00 0.00 -0.297 N ATOM 42 C LIG 1 -5.173 1.570 2.145 0.00 0.00 +0.136 C ATOM 43 C LIG 1 -5.644 2.802 2.925 0.00 0.00 +0.179 C ATOM 44 O LIG 1 -4.971 2.985 4.178 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -3.629 2.479 4.200 0.00 0.00 +0.179 C ATOM 46 C LIG 1 -2.961 2.446 2.824 0.00 0.00 +0.136 C ATOM 47 O LIG 1 -1.856 1.060 0.708 0.00 0.00 -0.276 OA ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 48 ATOM 48 C LIG 1 0.661 -3.848 -0.663 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 -0.026 -4.882 0.172 0.00 0.00 +0.038 A ATOM 50 N LIG 1 -1.219 -4.700 0.835 0.00 0.00 -0.348 N ATOM 51 H LIG 1 -1.776 -3.849 0.866 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -1.518 -5.866 1.479 0.00 0.00 +0.196 A ATOM 53 N LIG 1 -0.603 -6.783 1.270 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 0.327 -6.185 0.463 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 17