REMARK Name = BDB054058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.565 -0.444 -1.858 0.00 0.00 -0.241 N ATOM 2 C LIG 1 1.815 -1.352 -0.814 0.00 0.00 +0.077 A ATOM 3 C LIG 1 0.635 -2.074 -0.593 0.00 0.00 +0.071 A ATOM 4 C LIG 1 0.541 -3.059 0.372 0.00 0.00 +0.040 A ATOM 5 C LIG 1 1.685 -3.349 1.133 0.00 0.00 +0.057 A ATOM 6 C LIG 1 2.893 -2.660 0.867 0.00 0.00 +0.014 A ATOM 7 N LIG 1 -0.321 -1.645 -1.522 0.00 0.00 -0.287 N ATOM 8 C LIG 1 2.966 -1.665 -0.118 0.00 0.00 +0.029 A ATOM 9 C LIG 1 0.244 -0.635 -2.338 0.00 0.00 +0.336 A ATOM 10 O LIG 1 -0.348 -0.043 -3.229 0.00 0.00 -0.246 OA ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.521 3.084 -1.185 0.00 0.00 +0.124 A ATOM 12 C LIG 1 5.121 2.869 -2.506 0.00 0.00 +0.095 A ATOM 13 C LIG 1 4.073 1.967 -2.697 0.00 0.00 +0.173 A ATOM 14 C LIG 1 3.432 1.262 -1.693 0.00 0.00 +0.066 A ATOM 15 C LIG 1 2.458 0.471 -2.386 0.00 0.00 +0.192 A ATOM 16 N LIG 1 2.478 0.768 -3.696 0.00 0.00 -0.059 NA ATOM 17 C LIG 1 3.821 1.524 -0.365 0.00 0.00 +0.019 A ATOM 18 O LIG 1 3.509 1.659 -3.889 0.00 0.00 -0.352 OA ATOM 19 C LIG 1 4.872 2.426 -0.134 0.00 0.00 +0.046 A BRANCH 11 21 ATOM 20 C LIG 1 7.228 4.621 -1.810 0.00 0.00 +0.277 C ATOM 21 O LIG 1 6.524 3.928 -0.786 0.00 0.00 -0.495 OA ENDBRANCH 11 21 ENDBRANCH 1 15 BRANCH 5 22 ATOM 22 C LIG 1 1.648 -4.433 2.186 0.00 0.00 +0.417 C ATOM 23 F LIG 1 2.097 -5.626 1.711 0.00 0.00 -0.166 F ATOM 24 F LIG 1 2.419 -4.143 3.269 0.00 0.00 -0.166 F ATOM 25 F LIG 1 0.397 -4.666 2.669 0.00 0.00 -0.166 F ENDBRANCH 5 22 BRANCH 7 26 ATOM 26 C LIG 1 -1.683 -2.104 -1.626 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 -2.599 -1.430 -0.631 0.00 0.00 -0.028 A ATOM 28 C LIG 1 -2.915 -0.073 -0.765 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -3.759 0.558 0.153 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -4.321 -0.151 1.228 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -3.987 -1.508 1.363 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -3.145 -2.141 0.443 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 -5.225 0.543 2.240 0.00 0.00 +0.214 C ATOM 34 C LIG 1 -6.505 -0.233 2.588 0.00 0.00 +0.290 C ATOM 35 O LIG 1 -6.545 -1.303 3.180 0.00 0.00 -0.269 OA ATOM 36 N LIG 1 -7.603 0.473 2.175 0.00 0.00 -0.107 NA ATOM 37 C LIG 1 -7.108 1.544 1.690 0.00 0.00 +0.381 C ATOM 38 O LIG 1 -5.781 1.751 1.680 0.00 0.00 -0.431 OA ATOM 39 C LIG 1 -4.465 0.914 3.512 0.00 0.00 +0.071 C BRANCH 37 40 ATOM 40 O LIG 1 -7.793 2.557 1.163 0.00 0.00 -0.467 OA ATOM 41 H LIG 1 -7.173 3.240 0.865 0.00 0.00 +0.297 HD ENDBRANCH 37 40 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 7