REMARK Name = BDB058701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.469 -0.871 0.647 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.407 -0.240 -0.238 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.008 1.146 -0.112 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.024 1.397 -1.062 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.618 2.635 -1.193 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.234 3.652 -0.318 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.754 3.446 0.639 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 1.010 5.187 -0.420 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 0.161 0.234 -1.758 0.00 0.00 -0.349 N ATOM 10 H LIG 1 0.834 0.109 -2.504 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -1.383 2.200 0.751 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.630 -0.783 -1.267 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -0.501 -2.096 -1.840 0.00 0.00 +0.354 C ATOM 14 O LIG 1 0.044 -2.373 -2.897 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -1.021 -3.048 -1.055 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -0.888 -3.886 -1.545 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -3.905 -1.609 -1.225 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -3.584 -0.743 -1.643 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -3.345 -1.975 -0.007 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -3.595 -3.042 0.551 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -6.082 -2.795 -1.257 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -4.800 -2.453 -2.032 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -5.195 -1.657 -3.290 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -4.091 -3.742 -2.477 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -1.954 -1.217 1.983 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -2.722 -0.933 3.096 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -2.450 -1.216 4.256 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.787 -2.085 2.147 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 0.527 -1.346 2.029 0.00 0.00 -0.030 A ATOM 30 C LIG 1 1.548 -1.837 1.205 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.726 -1.109 1.028 0.00 0.00 +0.046 A ATOM 32 C LIG 1 2.909 0.113 1.677 0.00 0.00 +0.121 A ATOM 33 C LIG 1 1.934 0.570 2.562 0.00 0.00 +0.046 A ATOM 34 C LIG 1 0.755 -0.160 2.742 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 4.078 0.758 1.377 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 4.124 2.152 1.687 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 5.333 2.754 1.012 0.00 0.00 -0.009 A ATOM 38 C LIG 1 6.614 2.237 1.258 0.00 0.00 +0.022 A ATOM 39 C LIG 1 7.729 2.801 0.639 0.00 0.00 +0.018 A ATOM 40 BR LIG 1 9.447 2.088 0.972 0.00 0.00 -0.050 Br ATOM 41 C LIG 1 7.586 3.885 -0.226 0.00 0.00 +0.015 A ATOM 42 C LIG 1 6.318 4.408 -0.473 0.00 0.00 +0.001 A ATOM 43 C LIG 1 5.197 3.848 0.144 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11