REMARK Name = BDB048562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.676 -0.299 0.256 0.00 0.00 -0.024 A ATOM 2 C LIG 1 -1.303 0.953 0.247 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -2.698 1.075 0.140 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -3.460 -0.103 0.052 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -2.866 -1.377 0.076 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -1.468 -1.453 0.185 0.00 0.00 +0.016 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.345 2.398 0.124 0.00 0.00 -0.018 A ATOM 8 C LIG 1 -2.943 3.392 -0.776 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -3.561 4.648 -0.791 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -4.608 4.965 0.094 0.00 0.00 -0.042 A ATOM 11 C LIG 1 -5.006 3.966 0.994 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -4.386 2.708 1.008 0.00 0.00 +0.009 A BRANCH 10 13 ATOM 13 C LIG 1 -5.265 6.356 0.050 0.00 0.00 -0.013 C ATOM 14 C LIG 1 -5.874 6.598 -1.348 0.00 0.00 +0.015 C ATOM 15 C LIG 1 -4.203 7.440 0.336 0.00 0.00 +0.015 C ATOM 16 C LIG 1 -6.400 6.543 1.082 0.00 0.00 +0.015 C ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 5 17 ATOM 17 C LIG 1 -3.687 -2.596 -0.009 0.00 0.00 -0.018 A ATOM 18 C LIG 1 -3.578 -3.612 0.947 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -4.359 -4.772 0.862 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -5.282 -4.965 -0.182 0.00 0.00 -0.042 A ATOM 21 C LIG 1 -5.386 -3.942 -1.137 0.00 0.00 +0.005 A ATOM 22 C LIG 1 -4.604 -2.782 -1.051 0.00 0.00 +0.009 A BRANCH 20 23 ATOM 23 C LIG 1 -6.122 -6.252 -0.245 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -5.187 -7.476 -0.353 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -7.089 -6.309 -1.449 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -6.978 -6.378 1.034 0.00 0.00 +0.015 C ENDBRANCH 20 23 ENDBRANCH 5 17 BRANCH 1 28 ATOM 27 C LIG 1 1.567 -1.249 -0.240 0.00 0.00 +0.014 C ATOM 28 C LIG 1 0.786 -0.360 0.396 0.00 0.00 +0.007 C BRANCH 27 29 ATOM 29 C LIG 1 3.067 -1.346 -0.144 0.00 0.00 +0.256 C BRANCH 29 30 ATOM 30 O LIG 1 3.588 -0.347 0.728 0.00 0.00 -0.488 OA BRANCH 30 34 ATOM 31 C LIG 1 7.695 -0.029 1.434 0.00 0.00 -0.044 A ATOM 32 C LIG 1 7.234 -1.038 0.580 0.00 0.00 +0.007 A ATOM 33 C LIG 1 5.868 -1.183 0.315 0.00 0.00 +0.046 A ATOM 34 C LIG 1 4.945 -0.318 0.901 0.00 0.00 +0.121 A ATOM 35 C LIG 1 5.402 0.691 1.752 0.00 0.00 +0.046 A ATOM 36 C LIG 1 6.766 0.840 2.017 0.00 0.00 +0.007 A BRANCH 31 37 ATOM 37 C LIG 1 9.175 0.136 1.701 0.00 0.00 +0.078 C BRANCH 37 38 ATOM 38 C LIG 1 9.886 0.900 0.573 0.00 0.00 +0.230 C BRANCH 38 39 ATOM 39 C LIG 1 11.201 1.464 1.120 0.00 0.00 +0.334 C ATOM 40 O LIG 1 12.337 1.155 0.796 0.00 0.00 -0.248 OA BRANCH 39 41 ATOM 41 O LIG 1 11.012 2.439 2.037 0.00 0.00 -0.479 OA ATOM 42 H LIG 1 11.923 2.712 2.279 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 BRANCH 38 43 ATOM 43 O LIG 1 10.088 -0.010 -0.517 0.00 0.00 -0.365 OA BRANCH 43 45 ATOM 44 C LIG 1 10.582 -0.401 -2.816 0.00 0.00 +0.034 C ATOM 45 C LIG 1 10.369 0.653 -1.747 0.00 0.00 +0.157 C ENDBRANCH 43 45 ENDBRANCH 38 43 ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 1 28 TORSDOF 14