REMARK Name = BDB030976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.545 0.186 -0.170 0.00 0.00 +0.050 A ATOM 2 C LIG 1 4.349 0.152 -1.576 0.00 0.00 +0.100 A ATOM 3 C LIG 1 3.015 0.005 -2.036 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.917 -0.104 -1.185 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.749 -0.247 -1.996 0.00 0.00 +0.026 A ATOM 6 C LIG 1 1.158 -0.188 -3.312 0.00 0.00 +0.093 A ATOM 7 C LIG 1 2.140 -0.062 0.201 0.00 0.00 +0.012 A ATOM 8 N LIG 1 2.520 -0.052 -3.325 0.00 0.00 -0.360 N ATOM 9 H LIG 1 3.088 -0.002 -4.163 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 3.445 0.082 0.688 0.00 0.00 +0.025 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.639 -0.371 -1.586 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -1.421 -1.459 -1.898 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -2.707 -1.387 -1.419 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -3.185 -0.358 -0.689 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -2.349 0.653 -0.434 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -1.083 0.675 -0.852 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 -0.958 -2.630 -2.681 0.00 0.00 +0.421 C ATOM 18 F LIG 1 -1.836 -3.675 -2.633 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -0.805 -2.358 -4.007 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.227 -3.146 -2.256 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -2.746 1.756 0.288 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -1.893 2.242 0.546 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.747 1.663 1.351 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -3.495 0.523 2.374 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -4.221 -0.710 2.039 0.00 0.00 -0.312 NA ATOM 26 H LIG 1 -3.945 -0.943 1.076 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -5.681 -0.506 2.056 0.00 0.00 +0.051 C ATOM 28 C LIG 1 -6.330 -1.494 1.082 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -6.123 0.941 1.755 0.00 0.00 +0.020 C ATOM 30 C LIG 1 -5.176 1.641 0.783 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 32 ATOM 31 C LIG 1 6.280 0.408 1.634 0.00 0.00 +0.404 C ATOM 32 N LIG 1 5.859 0.315 0.336 0.00 0.00 -0.251 N ATOM 33 H LIG 1 6.639 0.314 -0.310 0.00 0.00 +0.158 HD ATOM 34 O LIG 1 5.607 0.427 2.651 0.00 0.00 -0.226 OA BRANCH 31 36 ATOM 35 C LIG 1 8.229 0.590 2.919 0.00 0.00 +0.282 C ATOM 36 O LIG 1 7.639 0.485 1.622 0.00 0.00 -0.453 OA ENDBRANCH 31 36 ENDBRANCH 1 32 BRANCH 2 37 ATOM 37 C LIG 1 5.486 0.333 -2.545 0.00 0.00 +0.421 C ATOM 38 F LIG 1 6.657 -0.224 -2.124 0.00 0.00 -0.166 F ATOM 39 F LIG 1 5.765 1.645 -2.777 0.00 0.00 -0.166 F ATOM 40 F LIG 1 5.240 -0.211 -3.773 0.00 0.00 -0.166 F ENDBRANCH 2 37 TORSDOF 7