REMARK Name = BDB000419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.432 -2.264 0.555 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.226 -1.756 1.924 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 1.132 -1.647 2.383 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.268 -2.463 2.472 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.119 -1.177 -0.323 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 0.482 0.081 -0.068 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.167 0.012 0.859 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.613 -1.020 0.008 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 3.424 -0.309 -1.103 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 4.923 -0.497 -0.853 0.00 0.00 +0.216 C ATOM 11 N LIG 1 5.386 -0.088 0.376 0.00 0.00 -0.314 N ATOM 12 H LIG 1 4.769 0.417 0.997 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 5.660 -0.977 -1.711 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 6.804 -0.110 0.691 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 7.545 1.113 0.112 0.00 0.00 +0.103 C BRANCH 15 16 ATOM 16 N LIG 1 8.997 1.175 0.313 0.00 0.00 -0.297 NA ATOM 17 C LIG 1 9.745 0.095 -0.355 0.00 0.00 +0.112 C ATOM 18 C LIG 1 10.372 -0.912 0.623 0.00 0.00 +0.175 C ATOM 19 O LIG 1 11.243 -0.308 1.590 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 10.905 1.054 1.887 0.00 0.00 +0.175 C ATOM 21 C LIG 1 9.406 1.343 1.716 0.00 0.00 +0.112 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 3.036 1.162 -1.409 0.00 0.00 -0.005 C ATOM 23 C LIG 1 3.846 1.721 -2.586 0.00 0.00 +0.008 C ATOM 24 C LIG 1 3.124 2.127 -0.226 0.00 0.00 +0.008 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -0.885 -2.807 -0.058 0.00 0.00 +0.025 C BRANCH 25 26 ATOM 26 C LIG 1 -1.979 -1.808 -0.527 0.00 0.00 -0.003 C BRANCH 26 27 ATOM 27 C LIG 1 -3.032 -2.494 -1.467 0.00 0.00 -0.014 C ATOM 28 C LIG 1 -2.421 -2.900 -2.815 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -3.740 -3.698 -0.840 0.00 0.00 +0.007 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 -2.661 -1.105 0.676 0.00 0.00 +0.039 C BRANCH 30 35 ATOM 31 C LIG 1 -5.907 0.858 0.182 0.00 0.00 +0.162 A ATOM 32 C LIG 1 -5.430 2.034 -0.429 0.00 0.00 +0.162 A ATOM 33 C LIG 1 -4.060 2.179 -0.668 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -3.169 1.165 -0.308 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -3.632 -0.010 0.293 0.00 0.00 -0.043 A ATOM 36 C LIG 1 -5.006 -0.154 0.538 0.00 0.00 +0.053 A BRANCH 32 37 ATOM 37 O LIG 1 -6.378 2.976 -0.747 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 -5.934 4.163 -1.388 0.00 0.00 +0.277 C ENDBRANCH 32 37 BRANCH 31 39 ATOM 39 O LIG 1 -7.264 0.791 0.378 0.00 0.00 -0.488 OA BRANCH 39 40 ATOM 40 C LIG 1 -7.783 -0.325 1.094 0.00 0.00 +0.231 C BRANCH 40 41 ATOM 41 C LIG 1 -9.287 -0.141 1.256 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C LIG 1 -9.624 1.111 2.063 0.00 0.00 +0.163 C BRANCH 42 44 ATOM 43 C LIG 1 -11.777 1.718 1.262 0.00 0.00 +0.193 C ATOM 44 O LIG 1 -11.025 1.177 2.341 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 30 35 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 21