REMARK Name = BDB011025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.190 0.539 2.167 0.00 0.00 -0.251 N ATOM 2 C LIG 1 -0.394 0.765 1.046 0.00 0.00 +0.267 A ATOM 3 O LIG 1 -0.778 1.059 -0.085 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 1.072 0.677 1.245 0.00 0.00 +0.066 A ATOM 5 C LIG 1 1.558 0.447 2.532 0.00 0.00 +0.090 A ATOM 6 C LIG 1 2.943 0.366 2.738 0.00 0.00 +0.081 A ATOM 7 C LIG 1 3.814 0.519 1.641 0.00 0.00 +0.019 A ATOM 8 C LIG 1 3.327 0.747 0.346 0.00 0.00 -0.032 A ATOM 9 N LIG 1 0.688 0.300 3.614 0.00 0.00 -0.236 NA ATOM 10 C LIG 1 1.945 0.831 0.158 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.586 0.348 3.393 0.00 0.00 +0.209 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -4.769 0.577 0.903 0.00 0.00 -0.029 A ATOM 13 C LIG 1 -3.357 0.552 0.929 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -2.628 0.552 2.123 0.00 0.00 +0.142 A ATOM 15 N LIG 1 -3.285 0.542 3.308 0.00 0.00 -0.237 NA ATOM 16 C LIG 1 -4.632 0.554 3.307 0.00 0.00 +0.113 A ATOM 17 C LIG 1 -5.395 0.576 2.157 0.00 0.00 +0.024 A BRANCH 12 18 ATOM 18 C LIG 1 -5.637 0.587 -0.456 0.00 0.00 +0.056 C ATOM 19 C LIG 1 -6.625 1.804 -0.625 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -5.623 2.457 -1.600 0.00 0.00 -0.012 C ATOM 21 C LIG 1 -4.724 3.541 -1.028 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.995 1.062 -1.804 0.00 0.00 +0.022 C BRANCH 18 25 ATOM 23 C LIG 1 -6.931 -2.885 -0.935 0.00 0.00 +0.229 A ATOM 24 N LIG 1 -5.927 -1.981 -1.095 0.00 0.00 -0.259 N ATOM 25 C LIG 1 -6.393 -0.801 -0.586 0.00 0.00 +0.148 A ATOM 26 N LIG 1 -7.622 -0.987 -0.147 0.00 0.00 -0.134 NA ATOM 27 N LIG 1 -7.962 -2.299 -0.373 0.00 0.00 -0.138 NA BRANCH 24 28 ATOM 28 C LIG 1 -4.662 -2.243 -1.731 0.00 0.00 +0.450 C ATOM 29 F LIG 1 -4.439 -3.577 -1.865 0.00 0.00 -0.185 F ATOM 30 F LIG 1 -3.627 -1.750 -1.009 0.00 0.00 -0.185 F ENDBRANCH 24 28 ENDBRANCH 18 25 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 6 31 ATOM 31 C LIG 1 3.496 0.115 4.117 0.00 0.00 +0.419 C ATOM 32 F LIG 1 3.101 -1.074 4.652 0.00 0.00 -0.166 F ATOM 33 F LIG 1 4.864 0.073 4.137 0.00 0.00 -0.166 F ATOM 34 F LIG 1 3.163 1.080 5.019 0.00 0.00 -0.166 F ENDBRANCH 6 31 BRANCH 8 35 ATOM 35 C LIG 1 4.281 0.919 -0.818 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 N LIG 1 5.203 -0.214 -0.973 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 6.349 0.158 -1.823 0.00 0.00 +0.088 C ATOM 38 C LIG 1 7.017 -1.034 -2.542 0.00 0.00 +0.000 C ATOM 39 C LIG 1 8.456 -0.703 -2.929 0.00 0.00 +0.009 C ATOM 40 C LIG 1 6.946 -2.291 -1.675 0.00 0.00 +0.006 C ATOM 41 C LIG 1 5.494 -2.627 -1.321 0.00 0.00 +0.016 C ATOM 42 C LIG 1 4.543 -1.430 -1.448 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 7