REMARK Name = BDB053383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.511 -0.598 -1.484 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -0.746 -1.288 -0.301 0.00 0.00 +0.221 C ATOM 3 O LIG 1 -0.796 -2.526 -0.296 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -1.019 -0.562 1.021 0.00 0.00 +0.096 C ATOM 5 C LIG 1 -2.193 0.451 0.943 0.00 0.00 +0.034 C ATOM 6 C LIG 1 -2.288 1.274 2.251 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -1.431 0.709 3.381 0.00 0.00 +0.081 C ATOM 8 N LIG 1 -0.022 0.616 3.006 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 0.484 0.076 3.709 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 0.218 0.058 1.670 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 -3.566 -0.115 0.550 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.559 0.748 -0.150 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -5.783 0.196 -0.591 0.00 0.00 +0.052 A ATOM 14 C LIG 1 -6.704 1.013 -1.274 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -6.436 2.360 -1.513 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.247 2.912 -1.067 0.00 0.00 +0.001 A ATOM 17 N LIG 1 -6.081 -1.175 -0.324 0.00 0.00 -0.311 N ATOM 18 C LIG 1 -7.345 -1.749 -0.757 0.00 0.00 +0.152 C ATOM 19 C LIG 1 -5.209 -1.985 0.380 0.00 0.00 +0.252 A ATOM 20 O LIG 1 -5.431 -3.155 0.683 0.00 0.00 -0.268 OA ATOM 21 C LIG 1 -4.321 2.115 -0.391 0.00 0.00 +0.010 A ATOM 22 C LIG 1 -3.917 -1.391 0.784 0.00 0.00 +0.074 A ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 23 ATOM 23 C LIG 1 -0.688 -1.320 -2.734 0.00 0.00 +0.077 C ATOM 24 C LIG 1 -2.035 -1.890 -3.107 0.00 0.00 +0.024 C ATOM 25 C LIG 1 -1.481 -0.732 -3.875 0.00 0.00 +0.024 C ENDBRANCH 1 23 BRANCH 1 26 ATOM 26 C LIG 1 0.241 0.658 -1.589 0.00 0.00 +0.143 C BRANCH 26 31 ATOM 27 C LIG 1 3.870 1.706 -1.077 0.00 0.00 -0.044 A ATOM 28 C LIG 1 4.510 0.468 -0.944 0.00 0.00 +0.049 A ATOM 29 C LIG 1 3.793 -0.725 -1.032 0.00 0.00 +0.121 A ATOM 30 C LIG 1 2.417 -0.683 -1.260 0.00 0.00 +0.050 A ATOM 31 C LIG 1 1.741 0.543 -1.383 0.00 0.00 -0.026 A ATOM 32 C LIG 1 2.488 1.732 -1.302 0.00 0.00 +0.009 A BRANCH 27 33 ATOM 33 C LIG 1 4.654 2.988 -0.946 0.00 0.00 +0.037 C BRANCH 33 34 ATOM 34 C LIG 1 5.025 3.325 0.500 0.00 0.00 +0.033 C BRANCH 34 35 ATOM 35 C LIG 1 3.810 3.653 1.367 0.00 0.00 +0.160 C BRANCH 35 37 ATOM 36 C LIG 1 4.527 3.103 3.564 0.00 0.00 +0.193 C ATOM 37 O LIG 1 4.213 4.143 2.646 0.00 0.00 -0.383 OA ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 27 33 BRANCH 29 38 ATOM 38 O LIG 1 4.546 -1.856 -0.875 0.00 0.00 -0.490 OA BRANCH 38 39 ATOM 39 C LIG 1 3.853 -3.108 -0.857 0.00 0.00 +0.257 C BRANCH 39 40 ATOM 40 C LIG 1 4.863 -4.231 -0.596 0.00 0.00 +0.200 C BRANCH 40 41 ATOM 41 O LIG 1 5.444 -4.178 0.712 0.00 0.00 -0.380 OA ATOM 42 C LIG 1 4.575 -4.637 1.738 0.00 0.00 +0.194 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 29 38 ENDBRANCH 26 31 ENDBRANCH 1 26 TORSDOF 13