REMARK Name = BDB053584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.715 -0.021 -0.955 0.00 0.00 +0.119 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.709 -0.528 -1.394 0.00 0.00 +0.172 C ATOM 3 O LIG 1 0.660 -1.980 -1.414 0.00 0.00 -0.370 OA ATOM 4 C LIG 1 1.932 -2.632 -1.318 0.00 0.00 +0.179 C ATOM 5 C LIG 1 3.113 -1.758 -1.735 0.00 0.00 +0.136 C ATOM 6 N LIG 1 3.164 -0.542 -0.922 0.00 0.00 -0.296 N ATOM 7 C LIG 1 4.395 0.005 -0.608 0.00 0.00 +0.219 C ATOM 8 O LIG 1 5.444 -0.466 -1.058 0.00 0.00 -0.275 OA ATOM 9 C LIG 1 1.856 -0.028 -0.483 0.00 0.00 +0.142 C BRANCH 7 10 ATOM 10 C LIG 1 4.440 1.170 0.383 0.00 0.00 +0.079 C ATOM 11 C LIG 1 5.804 1.870 0.408 0.00 0.00 +0.045 C ATOM 12 C LIG 1 6.676 1.025 1.341 0.00 0.00 +0.132 C ATOM 13 C LIG 1 5.700 0.195 2.219 0.00 0.00 +0.080 C ATOM 14 C LIG 1 4.296 0.675 1.821 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 5.839 -1.256 2.036 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 6.826 -1.480 2.197 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 5.719 -1.486 1.047 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 7.550 0.188 0.581 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 7.018 -0.205 -0.145 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 7 10 ENDBRANCH 1 2 BRANCH 1 21 ATOM 20 C LIG 1 -2.778 -1.427 -1.867 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -1.760 -0.441 -2.029 0.00 0.00 -0.005 A ATOM 22 C LIG 1 -1.671 0.215 -3.287 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -2.548 -0.051 -4.336 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -3.548 -0.993 -4.167 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.662 -1.673 -2.953 0.00 0.00 +0.049 A ATOM 26 CL LIG 1 -4.947 -2.840 -2.851 0.00 0.00 -0.083 Cl BRANCH 20 29 ATOM 27 C LIG 1 -3.937 -2.512 1.581 0.00 0.00 -0.047 A ATOM 28 C LIG 1 -3.765 -1.758 0.410 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -2.947 -2.217 -0.635 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -2.316 -3.464 -0.497 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -2.486 -4.224 0.660 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -3.293 -3.750 1.694 0.00 0.00 +0.003 A BRANCH 27 34 ATOM 33 C LIG 1 -6.275 -2.421 2.479 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -4.827 -2.007 2.687 0.00 0.00 +0.032 C ENDBRANCH 27 34 ENDBRANCH 20 29 ENDBRANCH 1 21 BRANCH 1 35 ATOM 35 O LIG 1 -0.952 -0.567 0.347 0.00 0.00 -0.381 OA ATOM 36 H LIG 1 -0.772 -1.525 0.273 0.00 0.00 +0.211 HD ENDBRANCH 1 35 BRANCH 1 37 ATOM 37 C LIG 1 -0.749 1.521 -0.723 0.00 0.00 +0.042 C BRANCH 37 38 ATOM 38 C LIG 1 -2.130 2.060 -0.301 0.00 0.00 +0.005 C BRANCH 38 39 ATOM 39 C LIG 1 -2.139 3.574 -0.073 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 -1.367 4.010 1.171 0.00 0.00 +0.159 C BRANCH 40 41 ATOM 41 O LIG 1 -1.370 5.432 1.303 0.00 0.00 -0.383 OA ATOM 42 C LIG 1 -2.548 5.934 1.921 0.00 0.00 +0.193 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 13