REMARK Name = BDB058734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.133 -0.535 1.097 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.554 -1.097 1.024 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -4.077 -2.078 0.102 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -5.413 -2.297 0.437 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -6.242 -3.190 -0.256 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.687 -3.875 -1.337 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.361 -3.684 -1.707 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -6.665 -4.979 -2.227 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -5.692 -1.507 1.521 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -6.584 -1.457 1.998 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -3.547 -2.793 -0.995 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -4.606 -0.740 1.870 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -4.647 0.226 2.934 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -3.791 1.033 3.256 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -5.834 0.186 3.578 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -5.713 0.858 4.281 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -2.660 0.702 -1.028 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -3.490 0.122 -1.052 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -1.903 0.672 0.132 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -0.999 1.482 0.337 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -3.562 1.371 -3.187 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -2.567 1.738 -2.069 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -2.950 3.115 -1.506 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -1.158 1.784 -2.684 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -1.155 -1.636 0.999 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -1.029 -2.511 2.063 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -1.694 -2.495 3.091 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.169 -1.674 -0.073 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 1.176 -1.045 0.221 0.00 0.00 -0.030 A ATOM 30 C LIG 1 1.469 -0.348 1.399 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.739 0.201 1.605 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.740 0.074 0.641 0.00 0.00 +0.121 A ATOM 33 C LIG 1 3.461 -0.612 -0.539 0.00 0.00 +0.046 A ATOM 34 C LIG 1 2.190 -1.164 -0.746 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 4.933 0.655 0.973 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 5.951 0.667 -0.032 0.00 0.00 +0.265 C BRANCH 36 37 ATOM 37 C LIG 1 7.196 1.399 0.434 0.00 0.00 +0.004 A ATOM 38 C LIG 1 8.317 1.533 -0.407 0.00 0.00 +0.024 A ATOM 39 BR LIG 1 8.353 0.809 -2.166 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 9.462 2.213 0.024 0.00 0.00 +0.015 A ATOM 41 C LIG 1 9.509 2.764 1.304 0.00 0.00 +0.001 A ATOM 42 C LIG 1 8.413 2.639 2.152 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.267 1.964 1.721 0.00 0.00 +0.008 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11