REMARK Name = BDB008161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.072 0.016 -0.605 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.353 -0.926 -0.336 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -1.054 -0.791 0.104 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.868 -0.993 1.082 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.701 -0.567 -1.459 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.253 -1.767 0.616 0.00 0.00 +0.111 C ATOM 7 C LIG 1 -3.034 -3.259 0.246 0.00 0.00 +0.035 C ATOM 8 C LIG 1 -4.429 -3.853 0.105 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -5.245 -2.699 -0.447 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.756 -1.510 0.368 0.00 0.00 +0.035 C BRANCH 6 13 ATOM 11 C LIG 1 -2.841 -0.337 4.124 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -3.057 -0.327 2.634 0.00 0.00 +0.211 C ATOM 13 N LIG 1 -2.886 -1.556 2.031 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -2.950 -2.362 2.640 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -3.353 0.693 2.024 0.00 0.00 -0.276 OA ENDBRANCH 6 13 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 16 ATOM 16 C LIG 1 1.309 -0.433 -0.088 0.00 0.00 +0.234 C ATOM 17 N LIG 1 2.330 -0.322 -1.000 0.00 0.00 -0.302 N ATOM 18 H LIG 1 2.165 0.152 -1.883 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 1.483 -0.840 1.061 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 3.727 -0.562 -0.655 0.00 0.00 +0.161 C BRANCH 20 21 ATOM 21 C LIG 1 4.547 0.619 -1.212 0.00 0.00 +0.231 C ATOM 22 O LIG 1 4.090 1.440 -2.005 0.00 0.00 -0.274 OA ATOM 23 N LIG 1 5.844 0.702 -0.796 0.00 0.00 -0.328 N ATOM 24 H LIG 1 6.364 1.519 -1.094 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 6.178 0.209 0.021 0.00 0.00 +0.145 HD ENDBRANCH 20 21 BRANCH 20 26 ATOM 26 C LIG 1 4.248 -1.921 -1.174 0.00 0.00 +0.012 C ATOM 27 C LIG 1 3.584 -3.090 -0.441 0.00 0.00 +0.009 C ATOM 28 C LIG 1 4.073 -2.090 -2.687 0.00 0.00 +0.009 C ENDBRANCH 20 26 ENDBRANCH 17 20 ENDBRANCH 1 16 BRANCH 1 29 ATOM 29 C LIG 1 -0.300 1.513 -0.339 0.00 0.00 +0.033 C BRANCH 29 30 ATOM 30 C LIG 1 0.416 2.418 -1.348 0.00 0.00 +0.023 C BRANCH 30 31 ATOM 31 C LIG 1 0.106 3.900 -1.123 0.00 0.00 +0.115 C BRANCH 31 32 ATOM 32 N LIG 1 0.712 4.361 0.113 0.00 0.00 -0.356 N ATOM 33 H LIG 1 1.670 4.046 0.226 0.00 0.00 +0.162 HD BRANCH 32 34 ATOM 34 C LIG 1 0.553 5.609 0.603 0.00 0.00 +0.188 C ATOM 35 N LIG 1 -0.281 6.513 0.249 0.00 0.00 -0.269 NA ATOM 36 H LIG 1 -0.865 6.159 -0.508 0.00 0.00 +0.190 HD BRANCH 34 37 ATOM 37 N LIG 1 1.410 5.855 1.612 0.00 0.00 -0.370 N ATOM 38 H LIG 1 1.384 5.123 2.312 0.00 0.00 +0.159 HD ATOM 39 H LIG 1 1.160 6.744 2.036 0.00 0.00 +0.159 HD ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 13