REMARK Name = BDB039925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.703 -0.037 -0.740 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.894 0.225 -1.426 0.00 0.00 +0.251 C ATOM 3 O LIG 1 2.122 0.353 -2.615 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.954 0.340 -0.415 0.00 0.00 +0.043 A ATOM 5 C LIG 1 4.300 0.594 -0.598 0.00 0.00 +0.018 A ATOM 6 C LIG 1 5.127 0.654 0.536 0.00 0.00 -0.029 A ATOM 7 C LIG 1 4.556 0.453 1.817 0.00 0.00 +0.018 A ATOM 8 C LIG 1 3.179 0.199 1.987 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.392 0.146 0.840 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.926 -0.103 0.699 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.024 -0.675 -1.001 0.00 0.00 -0.035 A ATOM 12 C LIG 1 -1.708 -0.471 -0.503 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -0.583 -0.233 -1.317 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.784 -0.201 -2.696 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.052 -0.409 -3.236 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.147 -0.645 -2.403 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.289 -0.947 0.036 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -4.253 -0.112 1.354 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -3.629 -1.213 2.065 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -4.062 -2.134 1.023 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.631 -0.925 -0.718 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 -7.680 1.312 0.036 0.00 0.00 +0.151 C ATOM 23 N LIG 1 -7.752 -0.075 0.409 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -6.868 -1.078 0.099 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -7.324 -2.204 0.610 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 -8.492 -1.933 1.278 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -8.738 -0.652 1.148 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 6 28 ATOM 28 C LIG 1 6.612 0.915 0.404 0.00 0.00 +0.084 C ATOM 29 N LIG 1 6.883 2.107 -0.408 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 6.851 2.948 0.163 0.00 0.00 +0.123 HD ATOM 31 C LIG 1 8.204 1.905 -0.992 0.00 0.00 +0.081 C ATOM 32 C LIG 1 8.162 0.448 -1.402 0.00 0.00 +0.017 C ATOM 33 C LIG 1 7.374 -0.225 -0.285 0.00 0.00 +0.025 C ENDBRANCH 6 28 BRANCH 8 34 ATOM 34 C LIG 1 2.577 -0.011 3.350 0.00 0.00 +0.418 C ATOM 35 F LIG 1 2.022 -1.247 3.482 0.00 0.00 -0.166 F ATOM 36 F LIG 1 3.469 0.113 4.369 0.00 0.00 -0.166 F ATOM 37 F LIG 1 1.578 0.876 3.614 0.00 0.00 -0.166 F ENDBRANCH 8 34 TORSDOF 6