REMARK Name = BDB058709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.076 1.623 1.612 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.333 0.269 0.976 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.257 -0.089 -0.073 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -2.108 -1.456 -0.311 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -2.856 -2.156 -1.268 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.782 -1.432 -2.019 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.953 -0.067 -1.827 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -4.722 -2.246 -3.211 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.137 -1.916 0.540 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -0.843 -2.883 0.605 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -3.197 0.612 -0.861 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.634 -0.893 1.304 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 0.410 -1.073 2.278 0.00 0.00 +0.354 C ATOM 14 O LIG 1 0.361 -0.730 3.447 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 1.476 -1.704 1.732 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 1.467 -1.648 0.755 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -3.297 2.333 2.417 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -3.077 1.684 3.165 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -2.281 2.598 1.511 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -2.339 3.499 0.674 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -5.337 3.197 1.293 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -4.508 3.150 2.587 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -4.145 4.574 3.036 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -5.372 2.496 3.682 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 0.147 2.245 1.078 0.00 0.00 -0.284 N ATOM 26 C LIG 1 0.800 3.139 1.908 0.00 0.00 +0.329 C ATOM 27 O LIG 1 0.501 3.379 3.070 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 0.401 2.295 -0.360 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 1.282 1.157 -0.832 0.00 0.00 -0.030 A ATOM 30 C LIG 1 0.855 0.312 -1.863 0.00 0.00 +0.009 A ATOM 31 C LIG 1 1.658 -0.747 -2.292 0.00 0.00 +0.046 A ATOM 32 C LIG 1 2.910 -0.972 -1.718 0.00 0.00 +0.121 A ATOM 33 C LIG 1 3.354 -0.125 -0.705 0.00 0.00 +0.046 A ATOM 34 C LIG 1 2.546 0.932 -0.267 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 3.583 -2.050 -2.220 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 4.931 -2.235 -1.786 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 5.509 -3.424 -2.517 0.00 0.00 -0.010 A ATOM 38 C LIG 1 6.637 -3.283 -3.339 0.00 0.00 +0.008 A ATOM 39 C LIG 1 7.174 -4.388 -4.004 0.00 0.00 +0.015 A ATOM 40 C LIG 1 6.587 -5.644 -3.849 0.00 0.00 +0.013 A ATOM 41 I LIG 1 7.386 -7.287 -4.838 0.00 0.00 -0.044 I ATOM 42 C LIG 1 5.466 -5.801 -3.034 0.00 0.00 +0.015 A ATOM 43 C LIG 1 4.930 -4.694 -2.371 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