REMARK Name = BDB040815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.796 2.274 0.113 0.00 0.00 +0.401 C ATOM 2 N LIG 1 -0.129 2.377 1.109 0.00 0.00 -0.275 N ATOM 3 H LIG 1 0.217 2.159 2.033 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 0.583 2.500 -1.068 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.518 2.804 0.865 0.00 0.00 +0.111 C ATOM 6 C LIG 1 -2.334 1.926 -0.104 0.00 0.00 +0.129 C ATOM 7 N LIG 1 -3.420 2.028 0.835 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.538 2.346 1.923 0.00 0.00 +0.129 C BRANCH 7 9 ATOM 9 C LIG 1 -4.577 1.225 0.883 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -5.300 1.073 2.070 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -6.449 0.283 2.107 0.00 0.00 +0.132 A ATOM 12 F LIG 1 -7.110 0.169 3.269 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -6.925 -0.372 0.973 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -6.207 -0.202 -0.211 0.00 0.00 +0.132 A ATOM 15 F LIG 1 -6.631 -0.796 -1.336 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -5.056 0.584 -0.265 0.00 0.00 +0.062 A BRANCH 13 17 ATOM 17 C LIG 1 -8.169 -1.229 1.037 0.00 0.00 +0.111 C ATOM 18 C LIG 1 -7.908 -2.667 0.590 0.00 0.00 +0.227 C ATOM 19 O LIG 1 -6.854 -3.262 0.806 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -8.958 -3.321 -0.011 0.00 0.00 -0.256 N ATOM 21 H LIG 1 -8.780 -4.278 -0.282 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 -10.251 -2.887 -0.157 0.00 0.00 +0.219 C ATOM 23 O LIG 1 -11.126 -3.631 -0.592 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 -10.548 -1.487 0.320 0.00 0.00 +0.097 C ATOM 25 C LIG 1 -9.312 -0.606 0.227 0.00 0.00 +0.027 C ENDBRANCH 13 17 ENDBRANCH 7 9 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 O LIG 1 1.976 1.876 0.642 0.00 0.00 -0.444 OA BRANCH 26 29 ATOM 27 C LIG 1 4.549 1.450 -1.445 0.00 0.00 +0.058 C ATOM 28 C LIG 1 3.142 0.770 -1.497 0.00 0.00 +0.064 C ATOM 29 C LIG 1 3.033 1.723 -0.276 0.00 0.00 +0.118 C ATOM 30 C LIG 1 4.468 1.247 0.101 0.00 0.00 +0.064 C ATOM 31 C LIG 1 3.731 2.783 -1.147 0.00 0.00 +0.064 C BRANCH 27 33 ATOM 32 N LIG 1 6.859 0.716 -2.072 0.00 0.00 -0.274 N ATOM 33 C LIG 1 5.696 1.420 -2.414 0.00 0.00 +0.226 C ATOM 34 O LIG 1 5.648 2.117 -3.440 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 8.118 1.131 -2.684 0.00 0.00 +0.138 C BRANCH 32 38 ATOM 36 C LIG 1 8.000 -1.941 0.306 0.00 0.00 +0.122 A ATOM 37 C LIG 1 7.960 -0.762 -0.448 0.00 0.00 +0.069 A ATOM 38 C LIG 1 6.877 -0.473 -1.289 0.00 0.00 +0.039 A ATOM 39 C LIG 1 5.853 -1.419 -1.403 0.00 0.00 +0.024 A ATOM 40 C LIG 1 5.887 -2.599 -0.657 0.00 0.00 +0.005 A ATOM 41 C LIG 1 6.956 -2.857 0.203 0.00 0.00 +0.046 A BRANCH 36 43 ATOM 42 C LIG 1 9.203 -3.253 1.885 0.00 0.00 +0.277 C ATOM 43 O LIG 1 9.108 -2.072 1.098 0.00 0.00 -0.495 OA ENDBRANCH 36 43 ENDBRANCH 32 38 ENDBRANCH 27 33 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8