REMARK Name = BDB029543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.601 2.164 -0.652 0.00 0.00 +0.031 A ATOM 2 C LIG 1 2.576 1.301 -0.251 0.00 0.00 +0.039 A ATOM 3 C LIG 1 1.196 1.649 -0.283 0.00 0.00 +0.083 A ATOM 4 C LIG 1 0.290 0.540 0.163 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.958 0.801 0.725 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -1.514 2.138 0.799 0.00 0.00 +0.149 C ATOM 7 C LIG 1 -1.551 2.754 -0.587 0.00 0.00 +0.248 C ATOM 8 O LIG 1 -0.381 3.512 -0.844 0.00 0.00 -0.487 OA ATOM 9 O LIG 1 0.718 -0.612 0.063 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 0.846 2.929 -0.717 0.00 0.00 +0.168 A ATOM 11 C LIG 1 1.881 3.808 -1.076 0.00 0.00 +0.167 A ATOM 12 F LIG 1 1.585 5.057 -1.473 0.00 0.00 -0.202 F ATOM 13 C LIG 1 3.225 3.446 -1.036 0.00 0.00 +0.065 A ENDROOT BRANCH 1 14 ATOM 14 N LIG 1 4.958 1.860 -0.569 0.00 0.00 -0.341 N ATOM 15 H LIG 1 5.532 2.451 -1.165 0.00 0.00 +0.146 HD BRANCH 14 21 ATOM 16 C LIG 1 9.506 -2.747 -0.033 0.00 0.00 +0.109 C ATOM 17 C LIG 1 8.333 -2.424 0.857 0.00 0.00 +0.212 C ATOM 18 N LIG 1 7.432 -1.461 0.401 0.00 0.00 -0.302 N ATOM 19 C LIG 1 6.223 -1.258 1.199 0.00 0.00 +0.109 C ATOM 20 C LIG 1 5.651 0.145 1.041 0.00 0.00 +0.041 C ATOM 21 C LIG 1 5.444 0.482 -0.437 0.00 0.00 +0.073 C ATOM 22 C LIG 1 6.782 0.344 -1.171 0.00 0.00 +0.041 C ATOM 23 C LIG 1 7.351 -1.060 -1.003 0.00 0.00 +0.109 C ATOM 24 O LIG 1 8.211 -2.992 1.943 0.00 0.00 -0.276 OA ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 5 25 ATOM 25 C LIG 1 -1.824 -0.339 1.059 0.00 0.00 +0.140 C BRANCH 25 26 ATOM 26 C LIG 1 -2.815 -0.786 -0.043 0.00 0.00 +0.146 C BRANCH 26 27 ATOM 27 O LIG 1 -2.256 -0.659 -1.355 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 -3.019 -0.734 -1.962 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 -4.157 -0.020 -0.001 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 N LIG 1 -5.056 -0.434 -1.105 0.00 0.00 -0.295 NA ATOM 31 C LIG 1 -5.700 -1.743 -0.863 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -6.816 -1.726 0.161 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -7.513 -0.538 0.448 0.00 0.00 -0.042 A ATOM 34 C LIG 1 -8.566 -0.555 1.372 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -8.940 -1.748 1.991 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.263 -2.929 1.695 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.090 0.764 -0.186 0.00 0.00 +0.051 C ATOM 38 C LIG 1 -7.209 -2.920 0.782 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -6.114 0.566 -1.355 0.00 0.00 +0.089 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 5 25 TORSDOF 7