REMARK Name = BDB043771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.651 2.259 -0.763 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.412 2.276 0.029 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.343 2.959 0.773 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.484 1.229 0.031 0.00 0.00 +0.221 C ATOM 5 O LIG 1 0.358 0.262 -0.718 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 1.587 1.335 1.067 0.00 0.00 +0.172 C BRANCH 6 7 ATOM 7 C LIG 1 2.903 1.071 0.438 0.00 0.00 +0.147 A ATOM 8 N LIG 1 3.356 -0.171 0.060 0.00 0.00 -0.282 N ATOM 9 C LIG 1 4.604 0.046 -0.446 0.00 0.00 +0.183 A ATOM 10 C LIG 1 5.362 -1.073 -0.927 0.00 0.00 +0.086 A ATOM 11 N LIG 1 4.868 -2.285 -0.885 0.00 0.00 -0.246 NA ATOM 12 C LIG 1 3.582 -2.467 -0.379 0.00 0.00 +0.089 A ATOM 13 N LIG 1 4.920 1.317 -0.385 0.00 0.00 -0.128 NA ATOM 14 C LIG 1 2.836 -1.450 0.105 0.00 0.00 +0.122 A ATOM 15 N LIG 1 3.842 1.967 0.180 0.00 0.00 -0.133 NA BRANCH 12 16 ATOM 16 C LIG 1 3.050 -3.848 -0.360 0.00 0.00 +0.020 A ATOM 17 C LIG 1 3.898 -4.929 -0.119 0.00 0.00 +0.120 A ATOM 18 N LIG 1 3.507 -6.229 -0.082 0.00 0.00 -0.263 NA ATOM 19 C LIG 1 2.202 -6.472 -0.320 0.00 0.00 +0.111 A ATOM 20 C LIG 1 1.274 -5.480 -0.592 0.00 0.00 +0.020 A ATOM 21 C LIG 1 1.706 -4.153 -0.613 0.00 0.00 +0.013 A ENDBRANCH 12 16 BRANCH 10 22 ATOM 22 C LIG 1 6.756 -0.850 -1.468 0.00 0.00 +0.059 C BRANCH 22 23 ATOM 23 C LIG 1 7.789 -0.683 -0.355 0.00 0.00 +0.003 C ATOM 24 C LIG 1 8.033 -1.969 0.423 0.00 0.00 +0.004 C ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 C LIG 1 -2.719 1.282 -0.167 0.00 0.00 +0.135 C BRANCH 25 26 ATOM 26 O LIG 1 -2.360 -0.073 -0.423 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -1.384 -0.151 -0.363 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -3.012 1.521 1.329 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -3.508 0.325 2.178 0.00 0.00 +0.080 C BRANCH 29 32 ATOM 30 N LIG 1 -2.696 -1.843 3.063 0.00 0.00 -0.315 N ATOM 31 H LIG 1 -3.670 -2.074 3.195 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -2.354 -0.678 2.411 0.00 0.00 +0.216 C ATOM 33 O LIG 1 -1.182 -0.406 2.147 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 -1.726 -2.890 3.316 0.00 0.00 +0.104 C BRANCH 34 35 ATOM 35 C LIG 1 -1.535 -3.813 2.113 0.00 0.00 +0.018 C BRANCH 35 37 ATOM 36 C LIG 1 -2.558 -5.593 0.647 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -2.779 -4.658 1.825 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 38 ATOM 38 C LIG 1 -4.893 -0.271 1.798 0.00 0.00 -0.005 C ATOM 39 C LIG 1 -5.975 0.811 1.688 0.00 0.00 +0.008 C ATOM 40 C LIG 1 -4.923 -1.150 0.549 0.00 0.00 +0.008 C ENDBRANCH 29 38 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 1 41 ATOM 41 C LIG 1 -2.214 3.688 -0.893 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -1.269 4.679 -1.608 0.00 0.00 -0.009 C ATOM 43 C LIG 1 -0.921 4.226 -3.039 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -0.529 5.373 -3.975 0.00 0.00 +0.000 C ATOM 45 C LIG 1 0.075 6.545 -3.217 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -0.904 7.123 -2.196 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -1.877 6.087 -1.625 0.00 0.00 +0.003 C ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 17