REMARK Name = BDB040291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.372 -0.978 1.380 0.00 0.00 -0.280 N ATOM 2 H LIG 1 0.191 -1.478 2.067 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.216 0.186 0.922 0.00 0.00 +0.267 C ATOM 4 O LIG 1 -0.233 0.969 0.093 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.706 -1.556 -0.285 0.00 0.00 -0.036 A ATOM 6 C LIG 1 -2.476 -0.959 0.079 0.00 0.00 +0.027 A ATOM 7 C LIG 1 -1.605 -1.539 1.008 0.00 0.00 +0.034 A ATOM 8 C LIG 1 -1.966 -2.745 1.610 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -3.174 -3.359 1.286 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -4.028 -2.770 0.353 0.00 0.00 +0.004 A BRANCH 5 11 ATOM 11 C LIG 1 -4.710 -0.860 -1.365 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -4.000 -0.176 -2.593 0.00 0.00 +0.090 C ATOM 13 C LIG 1 -5.012 -0.852 -3.537 0.00 0.00 +0.251 C ATOM 14 F LIG 1 -4.488 -1.389 -4.662 0.00 0.00 -0.206 F ATOM 15 F LIG 1 -6.069 -0.107 -3.928 0.00 0.00 -0.206 F ATOM 16 C LIG 1 -5.318 -1.857 -2.416 0.00 0.00 +0.090 C BRANCH 11 17 ATOM 17 C LIG 1 -5.754 -0.042 -0.561 0.00 0.00 +0.244 C ATOM 18 F LIG 1 -6.647 -0.940 -0.041 0.00 0.00 -0.236 F BRANCH 17 21 ATOM 19 C LIG 1 -8.751 0.001 -1.516 0.00 0.00 +0.151 C ATOM 20 N LIG 1 -7.777 1.045 -1.679 0.00 0.00 -0.318 N ATOM 21 C LIG 1 -6.465 1.055 -1.274 0.00 0.00 +0.168 A ATOM 22 N LIG 1 -5.948 2.230 -1.583 0.00 0.00 -0.132 NA ATOM 23 N LIG 1 -6.912 2.976 -2.215 0.00 0.00 -0.138 NA ATOM 24 C LIG 1 -8.004 2.252 -2.266 0.00 0.00 +0.224 A ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 3 25 ATOM 25 C LIG 1 1.553 0.444 1.552 0.00 0.00 +0.126 A ATOM 26 N LIG 1 1.978 -0.493 2.447 0.00 0.00 -0.247 NA ATOM 27 C LIG 1 3.184 -0.303 3.033 0.00 0.00 +0.046 A ATOM 28 C LIG 1 3.962 0.819 2.733 0.00 0.00 +0.028 A ATOM 29 C LIG 1 3.529 1.764 1.792 0.00 0.00 -0.029 A ATOM 30 C LIG 1 2.280 1.572 1.203 0.00 0.00 +0.038 A BRANCH 27 31 ATOM 31 C LIG 1 3.673 -1.334 4.022 0.00 0.00 +0.038 C ATOM 32 C LIG 1 3.590 -2.806 3.679 0.00 0.00 +0.010 C ATOM 33 C LIG 1 4.926 -2.130 3.727 0.00 0.00 +0.010 C ENDBRANCH 27 31 BRANCH 29 34 ATOM 34 C LIG 1 4.381 2.965 1.440 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 5.355 2.867 0.350 0.00 0.00 -0.297 NA ATOM 36 C LIG 1 6.302 1.746 0.446 0.00 0.00 +0.095 C ATOM 37 C LIG 1 6.138 1.530 -1.085 0.00 0.00 +0.016 C ATOM 38 C LIG 1 7.210 2.203 -1.944 0.00 0.00 +0.016 C ATOM 39 C LIG 1 4.832 2.363 -0.928 0.00 0.00 +0.095 C BRANCH 37 40 ATOM 40 C LIG 1 5.885 0.081 -1.488 0.00 0.00 +0.165 C BRANCH 40 41 ATOM 41 O LIG 1 7.056 -0.691 -1.244 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 6.867 -1.597 -1.543 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 3 25 TORSDOF 10