REMARK Name = BDB030949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.938 -0.576 0.200 0.00 0.00 +0.216 A ATOM 2 N LIG 1 -0.689 -0.698 0.651 0.00 0.00 -0.214 NA ATOM 3 C LIG 1 -0.109 -1.919 0.590 0.00 0.00 +0.090 A ATOM 4 C LIG 1 -0.734 -3.024 0.059 0.00 0.00 +0.099 A ATOM 5 C LIG 1 -2.014 -2.791 -0.385 0.00 0.00 +0.129 A ATOM 6 N LIG 1 -2.624 -1.591 -0.329 0.00 0.00 -0.222 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.244 -1.949 1.117 0.00 0.00 +0.026 A ATOM 8 C LIG 1 2.386 -1.195 0.704 0.00 0.00 +0.010 A ATOM 9 C LIG 1 3.452 -1.552 1.528 0.00 0.00 +0.061 A ATOM 10 C LIG 1 4.755 -1.008 1.402 0.00 0.00 +0.100 A ATOM 11 C LIG 1 4.955 -0.051 0.371 0.00 0.00 +0.050 A ATOM 12 C LIG 1 3.887 0.315 -0.455 0.00 0.00 +0.025 A ATOM 13 N LIG 1 2.960 -2.481 2.426 0.00 0.00 -0.360 N ATOM 14 H LIG 1 3.508 -2.928 3.152 0.00 0.00 +0.165 HD ATOM 15 C LIG 1 2.612 -0.242 -0.302 0.00 0.00 +0.012 A ATOM 16 C LIG 1 1.631 -2.715 2.196 0.00 0.00 +0.093 A BRANCH 11 17 ATOM 17 N LIG 1 6.242 0.509 0.195 0.00 0.00 -0.251 N ATOM 18 H LIG 1 7.010 0.170 0.764 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 6.657 1.460 -0.695 0.00 0.00 +0.404 C ATOM 20 O LIG 1 5.996 2.061 -1.527 0.00 0.00 -0.226 OA BRANCH 19 21 ATOM 21 O LIG 1 7.990 1.651 -0.503 0.00 0.00 -0.453 OA ATOM 22 C LIG 1 8.572 2.628 -1.369 0.00 0.00 +0.282 C ENDBRANCH 19 21 ENDBRANCH 11 17 BRANCH 10 23 ATOM 23 C LIG 1 5.848 -1.382 2.365 0.00 0.00 +0.421 C ATOM 24 F LIG 1 5.672 -2.613 2.929 0.00 0.00 -0.166 F ATOM 25 F LIG 1 7.089 -1.411 1.801 0.00 0.00 -0.166 F ATOM 26 F LIG 1 5.940 -0.513 3.409 0.00 0.00 -0.166 F ENDBRANCH 10 23 ENDBRANCH 3 7 BRANCH 4 27 ATOM 27 C LIG 1 -0.118 -4.368 -0.047 0.00 0.00 +0.421 C ATOM 28 F LIG 1 -0.015 -5.005 1.153 0.00 0.00 -0.166 F ATOM 29 F LIG 1 1.131 -4.362 -0.586 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -0.839 -5.217 -0.838 0.00 0.00 -0.166 F ENDBRANCH 4 27 BRANCH 1 31 ATOM 31 N LIG 1 -2.479 0.685 0.303 0.00 0.00 -0.309 N ATOM 32 H LIG 1 -1.706 1.323 0.456 0.00 0.00 +0.149 HD BRANCH 31 34 ATOM 33 C LIG 1 -4.914 0.540 -0.373 0.00 0.00 +0.074 C ATOM 34 C LIG 1 -3.509 1.157 -0.612 0.00 0.00 +0.090 C ATOM 35 C LIG 1 -3.215 0.961 -2.107 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -4.520 0.443 -2.720 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -5.610 0.796 -1.710 0.00 0.00 +0.020 C BRANCH 33 38 ATOM 38 N LIG 1 -5.590 0.965 0.863 0.00 0.00 -0.312 NA ATOM 39 H LIG 1 -4.898 0.860 1.610 0.00 0.00 +0.122 HD BRANCH 38 41 ATOM 40 C LIG 1 -7.598 2.349 0.578 0.00 0.00 +0.020 C ATOM 41 C LIG 1 -6.107 2.328 0.883 0.00 0.00 +0.078 C ENDBRANCH 38 41 ENDBRANCH 33 38 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 9