REMARK Name = BDB033890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.033 -2.754 -0.299 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.573 -4.159 -0.457 0.00 0.00 +0.018 C ATOM 3 C LIG 1 0.382 -5.197 -1.065 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -0.011 -6.546 -0.456 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -1.214 -6.273 0.437 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -1.047 -4.817 0.842 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 -1.040 -1.730 0.144 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -2.016 -1.480 -0.802 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -1.722 -1.630 -1.762 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -1.026 -1.217 1.263 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.010 -0.414 -0.643 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -2.295 0.940 -0.909 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -2.925 2.073 -0.453 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -3.704 2.002 0.187 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -1.268 0.999 -1.588 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -2.341 3.396 -0.628 0.00 0.00 +0.110 C ATOM 17 C LIG 1 -3.393 4.449 -0.393 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -3.397 5.207 0.783 0.00 0.00 +0.125 A ATOM 19 C LIG 1 -4.364 6.193 0.982 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -5.348 6.417 0.020 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -5.362 5.657 -1.149 0.00 0.00 +0.001 A ATOM 22 O LIG 1 -2.467 5.075 1.779 0.00 0.00 -0.492 OA ATOM 23 C LIG 1 -1.670 3.891 1.712 0.00 0.00 +0.231 C ATOM 24 C LIG 1 -4.391 4.677 -1.356 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -1.156 3.627 0.308 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C LIG 1 -3.835 -0.493 0.653 0.00 0.00 +0.032 C BRANCH 26 27 ATOM 27 C LIG 1 -4.432 -1.871 0.972 0.00 0.00 +0.003 C BRANCH 27 28 ATOM 28 C LIG 1 -5.295 -2.491 -0.131 0.00 0.00 +0.015 C BRANCH 28 29 ATOM 29 C LIG 1 -6.541 -1.667 -0.458 0.00 0.00 +0.077 C BRANCH 29 30 ATOM 30 N LIG 1 -7.306 -2.319 -1.513 0.00 0.00 -0.330 NA ATOM 31 H LIG 1 -7.620 -3.236 -1.195 0.00 0.00 +0.118 HD ATOM 32 H LIG 1 -8.149 -1.782 -1.707 0.00 0.00 +0.118 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 11 26 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 34 ATOM 33 C LIG 1 2.431 -2.593 0.336 0.00 0.00 +0.234 C ATOM 34 N LIG 1 1.107 -2.707 0.691 0.00 0.00 -0.302 N ATOM 35 H LIG 1 0.813 -2.483 1.637 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 2.810 -2.663 -0.833 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 3.403 -2.384 1.516 0.00 0.00 +0.165 C BRANCH 37 39 ATOM 38 C LIG 1 5.830 -2.692 1.896 0.00 0.00 +0.213 C ATOM 39 N LIG 1 4.769 -2.576 1.034 0.00 0.00 -0.304 N ATOM 40 H LIG 1 4.941 -2.230 0.093 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 5.692 -2.824 3.107 0.00 0.00 -0.276 OA BRANCH 38 43 ATOM 42 C LIG 1 8.333 -2.635 2.167 0.00 0.00 +0.013 C ATOM 43 C LIG 1 7.170 -2.654 1.192 0.00 0.00 +0.092 C ENDBRANCH 38 43 ENDBRANCH 37 39 BRANCH 37 44 ATOM 44 C LIG 1 3.187 -1.016 2.186 0.00 0.00 +0.094 C BRANCH 44 45 ATOM 45 C LIG 1 3.356 0.137 1.236 0.00 0.00 +0.082 A ATOM 46 S LIG 1 2.246 1.444 1.269 0.00 0.00 -0.072 S ATOM 47 C LIG 1 3.104 2.209 -0.013 0.00 0.00 +0.039 A ATOM 48 C LIG 1 4.186 1.407 -0.374 0.00 0.00 +0.078 A ATOM 49 C LIG 1 5.029 1.837 -1.418 0.00 0.00 +0.029 A ATOM 50 C LIG 1 4.772 3.050 -2.066 0.00 0.00 +0.006 A ATOM 51 C LIG 1 3.688 3.850 -1.690 0.00 0.00 -0.046 A ATOM 52 C LIG 1 2.840 3.433 -0.651 0.00 0.00 +0.020 A ATOM 53 N LIG 1 4.327 0.238 0.353 0.00 0.00 -0.244 NA BRANCH 51 54 ATOM 54 C LIG 1 3.444 5.170 -2.381 0.00 0.00 +0.032 C ATOM 55 C LIG 1 4.204 6.305 -1.710 0.00 0.00 +0.009 C ENDBRANCH 51 54 ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 33 37 ENDBRANCH 1 34 TORSDOF 17