REMARK Name = BDB055981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.150 -1.108 -1.173 0.00 0.00 +0.133 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.545 -2.481 -1.278 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 0.262 -2.938 -1.604 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -1.139 -0.372 -0.263 0.00 0.00 +0.045 C BRANCH 4 6 ATOM 5 C LIG 1 -0.409 -1.031 2.115 0.00 0.00 +0.017 C ATOM 6 C LIG 1 -1.519 -1.058 1.067 0.00 0.00 +0.074 C BRANCH 6 7 ATOM 7 C LIG 1 -2.758 -0.356 1.619 0.00 0.00 +0.216 C ATOM 8 N LIG 1 -3.930 -0.740 1.001 0.00 0.00 -0.312 N ATOM 9 H LIG 1 -3.866 -1.365 0.204 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -2.708 0.503 2.494 0.00 0.00 -0.276 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.201 -0.099 1.300 0.00 0.00 +0.079 C ATOM 12 C LIG 1 -5.320 1.299 0.642 0.00 0.00 +0.012 C ATOM 13 C LIG 1 -6.611 1.964 1.155 0.00 0.00 +0.040 C ATOM 14 C LIG 1 -7.833 1.112 0.767 0.00 0.00 +0.067 C ATOM 15 C LIG 1 -7.695 -0.294 1.381 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -7.899 0.989 -0.766 0.00 0.00 +0.038 C ATOM 17 C LIG 1 -6.620 0.317 -1.292 0.00 0.00 -0.008 C ATOM 18 C LIG 1 -6.491 -1.081 -0.664 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -5.403 1.169 -0.891 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -6.407 -0.971 0.873 0.00 0.00 +0.012 C BRANCH 14 21 ATOM 21 O LIG 1 -9.021 1.714 1.256 0.00 0.00 -0.389 OA ATOM 22 H LIG 1 -9.085 2.607 0.879 0.00 0.00 +0.210 HD ENDBRANCH 14 21 ENDBRANCH 8 11 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 C LIG 1 1.348 -1.043 -0.786 0.00 0.00 +0.094 C BRANCH 23 24 ATOM 24 N LIG 1 2.110 -1.901 -1.735 0.00 0.00 -0.324 NA ATOM 25 H LIG 1 3.095 -1.829 -1.448 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 2.109 -1.452 -2.654 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.897 0.409 -0.744 0.00 0.00 +0.106 C BRANCH 27 28 ATOM 28 N LIG 1 3.367 0.438 -0.696 0.00 0.00 -0.286 NA ATOM 29 C LIG 1 4.041 0.695 0.604 0.00 0.00 +0.033 C ATOM 30 C LIG 1 4.058 -0.628 1.397 0.00 0.00 +0.029 C ATOM 31 C LIG 1 3.360 1.777 1.472 0.00 0.00 +0.029 C ATOM 32 C LIG 1 5.530 1.155 0.399 0.00 0.00 +0.135 C ATOM 33 N LIG 1 6.130 0.590 -0.802 0.00 0.00 -0.267 N ATOM 34 C LIG 1 5.438 0.806 -2.002 0.00 0.00 +0.234 C ATOM 35 O LIG 1 5.947 0.786 -3.123 0.00 0.00 -0.274 OA ATOM 36 C LIG 1 3.962 1.183 -1.818 0.00 0.00 +0.181 C BRANCH 33 37 ATOM 37 C LIG 1 7.511 0.232 -0.822 0.00 0.00 +0.055 A ATOM 38 C LIG 1 7.985 -0.883 -1.542 0.00 0.00 +0.062 A ATOM 39 CL LIG 1 6.925 -2.039 -2.284 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 9.352 -1.179 -1.571 0.00 0.00 +0.022 A ATOM 41 C LIG 1 10.260 -0.387 -0.870 0.00 0.00 +0.002 A ATOM 42 C LIG 1 9.802 0.692 -0.122 0.00 0.00 +0.002 A ATOM 43 C LIG 1 8.439 0.999 -0.096 0.00 0.00 +0.025 A ENDBRANCH 33 37 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 11