REMARK Name = BDB028945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.607 0.998 -1.992 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.268 1.794 -1.096 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.443 1.165 -0.750 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.313 1.816 0.206 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.819 3.053 0.640 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.604 3.557 0.197 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.611 3.793 1.598 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.371 1.328 0.593 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.504 -0.065 -1.460 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.797 2.982 -0.646 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.349 -0.136 -2.222 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.529 -1.092 -1.476 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -4.221 -2.433 -1.219 0.00 0.00 +0.153 A ATOM 14 F LIG 1 -2.952 -2.785 -0.949 0.00 0.00 -0.203 F ATOM 15 C LIG 1 -5.218 -3.413 -1.232 0.00 0.00 +0.119 A ATOM 16 CL LIG 1 -4.785 -5.058 -0.920 0.00 0.00 -0.077 Cl ATOM 17 C LIG 1 -6.545 -3.057 -1.501 0.00 0.00 +0.150 A ATOM 18 C LIG 1 -6.868 -1.713 -1.738 0.00 0.00 +0.080 A ATOM 19 C LIG 1 -5.858 -0.740 -1.742 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -8.254 -1.255 -2.000 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -8.496 -0.307 -2.732 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -9.255 -1.938 -1.361 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.056 -2.388 -0.473 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -10.163 -1.486 -1.419 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.494 -4.048 -1.546 0.00 0.00 -0.504 OA ATOM 26 H LIG 1 -8.309 -3.701 -1.959 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.345 1.325 -2.629 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.961 1.701 -0.609 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.232 2.399 -0.442 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.849 0.954 -1.771 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.644 0.098 -2.153 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 3.932 0.588 1.395 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.895 1.464 2.421 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.915 2.396 2.433 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.938 2.508 1.459 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.756 3.755 1.596 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.958 1.603 0.396 0.00 0.00 +0.057 A ATOM 38 C LIG 1 2.963 0.631 0.385 0.00 0.00 +0.068 A BRANCH 32 45 ATOM 39 C LIG 1 7.655 -1.558 -1.050 0.00 0.00 +0.039 C ATOM 40 C LIG 1 6.732 -1.593 0.161 0.00 0.00 +0.133 C ATOM 41 O LIG 1 7.560 -1.556 1.339 0.00 0.00 -0.371 OA ATOM 42 C LIG 1 6.746 -1.620 2.526 0.00 0.00 +0.133 C ATOM 43 C LIG 1 7.683 -1.619 3.726 0.00 0.00 +0.039 C ATOM 44 C LIG 1 5.769 -0.427 2.587 0.00 0.00 +0.137 C ATOM 45 N LIG 1 4.925 -0.409 1.371 0.00 0.00 -0.310 N ATOM 46 C LIG 1 5.744 -0.405 0.137 0.00 0.00 +0.137 C ENDBRANCH 32 45 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7