REMARK Name = BDB000400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.721 -1.848 -0.507 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.318 -2.933 -1.415 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.420 -3.838 -0.961 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.877 -2.930 -2.264 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.264 -1.787 -0.284 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 2.754 -3.054 0.173 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 2.454 -3.719 -0.470 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 3.039 -1.395 -1.556 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 4.547 -1.163 -1.281 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 4.729 0.075 -0.395 0.00 0.00 +0.216 C ATOM 11 N LIG 1 5.908 0.093 0.318 0.00 0.00 -0.315 N ATOM 12 H LIG 1 6.407 -0.782 0.411 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 3.901 0.979 -0.343 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 6.179 1.118 1.309 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 C LIG 1 6.504 2.488 0.716 0.00 0.00 +0.028 C BRANCH 15 16 ATOM 16 C LIG 1 7.718 2.457 -0.209 0.00 0.00 +0.097 C BRANCH 16 17 ATOM 17 C LIG 1 8.152 3.845 -0.624 0.00 0.00 +0.211 C ATOM 18 O LIG 1 7.746 4.887 -0.127 0.00 0.00 -0.276 OA ATOM 19 N LIG 1 9.104 3.864 -1.603 0.00 0.00 -0.329 N ATOM 20 H LIG 1 9.268 3.063 -2.197 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 9.354 4.777 -1.963 0.00 0.00 +0.145 HD ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 5.345 -1.067 -2.612 0.00 0.00 -0.005 C ATOM 23 C LIG 1 6.853 -1.244 -2.411 0.00 0.00 +0.008 C ATOM 24 C LIG 1 5.073 0.217 -3.402 0.00 0.00 +0.008 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -0.007 -2.014 0.850 0.00 0.00 +0.025 C BRANCH 25 26 ATOM 26 C LIG 1 -1.560 -2.083 0.790 0.00 0.00 -0.003 C BRANCH 26 27 ATOM 27 C LIG 1 -2.191 -2.436 2.178 0.00 0.00 -0.014 C ATOM 28 C LIG 1 -1.856 -1.438 3.290 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -1.821 -3.854 2.632 0.00 0.00 +0.007 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 -2.145 -0.778 0.189 0.00 0.00 +0.039 C BRANCH 30 35 ATOM 31 C LIG 1 -5.880 -0.029 0.536 0.00 0.00 +0.162 A ATOM 32 C LIG 1 -6.423 -0.869 -0.458 0.00 0.00 +0.162 A ATOM 33 C LIG 1 -5.571 -1.668 -1.228 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -4.191 -1.636 -1.016 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -3.641 -0.807 -0.035 0.00 0.00 -0.043 A ATOM 36 C LIG 1 -4.495 -0.002 0.734 0.00 0.00 +0.053 A BRANCH 32 37 ATOM 37 O LIG 1 -7.789 -0.834 -0.597 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 -8.371 -1.678 -1.580 0.00 0.00 +0.277 C ENDBRANCH 32 37 BRANCH 31 39 ATOM 39 O LIG 1 -6.788 0.720 1.241 0.00 0.00 -0.488 OA BRANCH 39 40 ATOM 40 C LIG 1 -6.345 1.540 2.318 0.00 0.00 +0.231 C BRANCH 40 41 ATOM 41 C LIG 1 -5.909 2.921 1.842 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C LIG 1 -6.992 3.617 1.025 0.00 0.00 +0.163 C BRANCH 42 44 ATOM 43 C LIG 1 -7.487 5.644 -0.068 0.00 0.00 +0.193 C ATOM 44 O LIG 1 -6.545 4.942 0.731 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 30 35 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 22