REMARK Name = BDB040029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.297 0.527 0.088 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.672 1.504 -0.165 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.705 2.692 0.096 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.776 0.840 -0.870 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.960 1.387 -1.329 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.875 0.541 -1.972 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.545 -0.826 -2.150 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.332 -1.367 -1.678 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.456 -0.501 -1.031 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.114 -0.771 -0.431 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.683 -0.227 1.588 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.437 -0.351 0.924 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.532 0.716 0.768 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.897 1.954 1.301 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.115 2.119 1.962 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.991 1.045 2.100 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.702 -1.464 1.716 0.00 0.00 +0.080 C ATOM 18 C LIG 1 5.478 -1.652 3.046 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.153 -3.067 3.067 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 4.097 -2.837 2.104 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.596 -1.601 0.475 0.00 0.00 +0.248 C ATOM 22 F LIG 1 4.783 -1.881 -0.591 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 5.308 0.458 -1.880 0.00 0.00 +0.151 C ATOM 24 N LIG 1 6.266 0.502 -0.808 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.426 -0.385 0.225 0.00 0.00 +0.168 A ATOM 26 N LIG 1 7.421 0.036 0.984 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 7.905 1.204 0.453 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 7.204 1.472 -0.623 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -1.987 -2.821 -1.864 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -2.952 -3.539 -2.495 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.850 -2.987 -2.593 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.760 -3.449 -0.677 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.186 1.090 -2.506 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -6.371 1.099 -1.649 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -6.222 1.796 -0.371 0.00 0.00 +0.099 C ATOM 36 C LIG 1 -7.016 0.687 0.193 0.00 0.00 +0.065 C ATOM 37 C LIG 1 -8.315 0.785 0.869 0.00 0.00 +0.258 C ATOM 38 F LIG 1 -9.350 -0.072 0.576 0.00 0.00 -0.205 F ATOM 39 F LIG 1 -8.864 2.000 1.209 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -7.139 0.277 1.630 0.00 0.00 +0.091 C ATOM 41 C LIG 1 -6.684 -0.160 -0.971 0.00 0.00 +0.099 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7