REMARK Name = BDB026571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.186 -0.027 1.722 0.00 0.00 +0.076 C ATOM 2 C LIG 1 0.452 1.148 0.948 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -0.458 1.746 -0.162 0.00 0.00 +0.055 C ATOM 4 C LIG 1 0.004 1.265 -1.545 0.00 0.00 +0.024 C ATOM 5 N LIG 1 -1.883 1.438 0.066 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 -2.220 1.577 1.484 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -1.522 0.515 2.336 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.521 -1.236 0.831 0.00 0.00 +0.311 C ATOM 9 O LIG 1 -1.597 -1.825 0.852 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 0.464 -1.687 0.034 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 1.357 -1.258 0.126 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 0.667 -0.523 2.926 0.00 0.00 +0.076 C BRANCH 12 19 ATOM 13 C LIG 1 3.921 -1.397 1.342 0.00 0.00 +0.160 A ATOM 14 C LIG 1 4.771 -1.484 2.453 0.00 0.00 +0.166 A ATOM 15 F LIG 1 6.066 -1.796 2.287 0.00 0.00 -0.202 F ATOM 16 C LIG 1 4.284 -1.269 3.731 0.00 0.00 +0.082 A ATOM 17 C LIG 1 2.945 -0.955 3.870 0.00 0.00 +0.147 A ATOM 18 F LIG 1 2.445 -0.743 5.095 0.00 0.00 -0.204 F ATOM 19 C LIG 1 2.131 -0.855 2.740 0.00 0.00 +0.080 A ATOM 20 N LIG 1 2.606 -1.081 1.490 0.00 0.00 -0.231 NA BRANCH 13 21 ATOM 21 N LIG 1 4.487 -1.605 0.063 0.00 0.00 -0.281 N ATOM 22 H LIG 1 5.339 -2.151 0.133 0.00 0.00 +0.155 HD BRANCH 21 28 ATOM 23 C LIG 1 3.588 -2.132 -4.768 0.00 0.00 +0.065 C ATOM 24 C LIG 1 3.576 -1.806 -3.326 0.00 0.00 +0.035 A ATOM 25 N LIG 1 2.533 -1.159 -2.729 0.00 0.00 -0.280 N ATOM 26 H LIG 1 1.664 -0.845 -3.150 0.00 0.00 +0.189 HD ATOM 27 N LIG 1 2.722 -0.928 -1.421 0.00 0.00 -0.158 NA ATOM 28 C LIG 1 3.890 -1.510 -1.143 0.00 0.00 +0.146 A ATOM 29 C LIG 1 4.479 -2.046 -2.314 0.00 0.00 +0.068 A ENDBRANCH 21 28 ENDBRANCH 13 21 ENDBRANCH 12 19 ENDBRANCH 1 12 BRANCH 5 30 ATOM 30 C LIG 1 -2.790 2.253 -0.767 0.00 0.00 +0.122 C BRANCH 30 31 ATOM 31 C LIG 1 -4.191 1.685 -0.862 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -5.290 2.548 -0.925 0.00 0.00 +0.146 A ATOM 33 F LIG 1 -5.087 3.874 -0.868 0.00 0.00 -0.204 F ATOM 34 C LIG 1 -6.588 2.048 -1.048 0.00 0.00 +0.076 A ATOM 35 CL LIG 1 -7.936 3.119 -1.115 0.00 0.00 -0.081 Cl ATOM 36 C LIG 1 -6.804 0.673 -1.123 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -5.717 -0.201 -1.078 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.419 0.302 -0.956 0.00 0.00 +0.008 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8