REMARK Name = BDB030557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.489 0.257 1.136 0.00 0.00 +0.159 A ATOM 2 C LIG 1 0.470 0.782 0.268 0.00 0.00 +0.203 A ATOM 3 F LIG 1 0.308 2.037 -0.185 0.00 0.00 -0.198 F ATOM 4 C LIG 1 1.556 -0.012 -0.095 0.00 0.00 +0.163 A ATOM 5 N LIG 1 1.647 -1.270 0.396 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.672 -1.700 1.208 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.403 -1.002 1.599 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -1.618 1.045 1.444 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -1.318 2.014 1.552 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.482 0.610 2.542 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 -6.090 -0.883 0.685 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 -5.029 -1.887 0.888 0.00 0.00 +0.116 C ATOM 13 C LIG 1 -3.641 -1.292 1.230 0.00 0.00 +0.133 C ATOM 14 C LIG 1 -3.799 -0.002 2.042 0.00 0.00 +0.037 C ATOM 15 C LIG 1 -4.661 1.023 1.272 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -5.565 0.389 0.207 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 -2.891 -2.262 1.962 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 -1.965 -1.942 1.943 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 -7.225 -1.410 -0.091 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 -7.489 -0.564 -2.378 0.00 0.00 -0.328 N ATOM 21 H LIG 1 -7.237 -0.579 -3.358 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -7.839 0.300 -1.987 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 -6.941 -1.540 -1.591 0.00 0.00 +0.225 C ATOM 24 O LIG 1 -6.268 -2.433 -2.097 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 2.602 0.454 -0.929 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 2.561 1.783 -1.563 0.00 0.00 +0.075 C ATOM 27 C LIG 1 2.883 3.027 -0.775 0.00 0.00 +0.024 C ATOM 28 C LIG 1 3.810 2.572 -1.858 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 3.381 -0.586 -1.618 0.00 0.00 +0.142 C BRANCH 29 30 ATOM 30 C LIG 1 4.817 -0.645 -1.132 0.00 0.00 -0.030 A ATOM 31 C LIG 1 5.120 -0.720 0.235 0.00 0.00 +0.006 A ATOM 32 C LIG 1 6.445 -0.801 0.672 0.00 0.00 +0.013 A ATOM 33 C LIG 1 7.499 -0.826 -0.252 0.00 0.00 +0.055 A ATOM 34 C LIG 1 7.199 -0.757 -1.620 0.00 0.00 +0.013 A ATOM 35 C LIG 1 5.873 -0.675 -2.055 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 8.932 -0.890 0.214 0.00 0.00 +0.417 C ATOM 37 F LIG 1 9.073 -1.430 1.457 0.00 0.00 -0.166 F ATOM 38 F LIG 1 9.723 -1.639 -0.605 0.00 0.00 -0.166 F ATOM 39 F LIG 1 9.514 0.339 0.272 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 11