REMARK Name = BDB057525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.464 -1.085 -0.441 0.00 0.00 +0.184 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.635 -1.432 -1.289 0.00 0.00 -0.331 N ATOM 3 H LIG 1 -2.962 -0.612 -1.825 0.00 0.00 +0.147 HD BRANCH 2 5 ATOM 4 C LIG 1 -5.013 -1.393 -0.612 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.738 -2.006 -0.619 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.580 -3.220 0.066 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -4.653 -3.818 0.733 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -5.907 -3.217 0.718 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -6.091 -2.010 0.043 0.00 0.00 +0.013 A BRANCH 4 11 ATOM 10 O LIG 1 -4.614 0.159 -2.345 0.00 0.00 -0.287 OA ATOM 11 C LIG 1 -5.226 -0.090 -1.308 0.00 0.00 +0.195 C BRANCH 11 12 ATOM 12 C LIG 1 -6.158 0.929 -0.768 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -6.948 1.657 -1.665 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -7.830 2.626 -1.187 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -7.913 2.879 0.183 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.109 2.171 1.077 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -6.225 1.199 0.603 0.00 0.00 +0.012 A ENDBRANCH 11 12 ENDBRANCH 4 11 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -1.847 -0.120 0.687 0.00 0.00 +0.326 C ATOM 19 O LIG 1 -2.522 0.895 0.593 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 OXT LIG 1 -1.350 -0.489 1.889 0.00 0.00 -0.479 OA ATOM 21 HXT LIG 1 -1.644 0.221 2.497 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 1 22 ATOM 22 C LIG 1 -0.398 -0.421 -1.332 0.00 0.00 +0.068 C BRANCH 22 23 ATOM 23 C LIG 1 0.929 -0.218 -0.639 0.00 0.00 -0.045 A ATOM 24 C LIG 1 1.292 1.042 -0.153 0.00 0.00 +0.007 A ATOM 25 C LIG 1 2.511 1.217 0.504 0.00 0.00 +0.046 A ATOM 26 C LIG 1 3.388 0.145 0.688 0.00 0.00 +0.121 A ATOM 27 C LIG 1 3.030 -1.111 0.202 0.00 0.00 +0.046 A ATOM 28 C LIG 1 1.809 -1.292 -0.457 0.00 0.00 +0.007 A BRANCH 26 29 ATOM 29 O LIG 1 4.542 0.468 1.342 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 5.513 -0.552 1.590 0.00 0.00 +0.233 C BRANCH 30 31 ATOM 31 C LIG 1 6.431 -0.784 0.385 0.00 0.00 +0.076 C BRANCH 31 32 ATOM 32 C LIG 1 7.393 0.359 0.154 0.00 0.00 -0.043 A ATOM 33 C LIG 1 8.696 0.310 0.671 0.00 0.00 +0.019 A ATOM 34 C LIG 1 9.572 1.376 0.462 0.00 0.00 +0.018 A ATOM 35 BR LIG 1 11.327 1.297 1.162 0.00 0.00 -0.050 Br ATOM 36 C LIG 1 9.165 2.498 -0.257 0.00 0.00 +0.015 A ATOM 37 C LIG 1 7.870 2.556 -0.769 0.00 0.00 +0.001 A ATOM 38 C LIG 1 6.988 1.493 -0.564 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 12