REMARK Name = BDB007341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.009 -1.123 0.372 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.886 0.230 -0.393 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -4.089 1.116 -0.118 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -4.757 1.371 -1.317 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.888 2.156 -1.391 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -6.360 2.698 -0.197 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.709 2.449 1.025 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -7.769 3.688 -0.214 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.113 0.737 -2.365 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.373 0.792 -3.340 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -4.563 1.649 1.071 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.980 0.057 -1.935 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.220 -0.560 -2.663 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.475 0.788 -0.028 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.989 -0.180 1.062 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -1.617 -1.477 0.693 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.567 -2.111 1.490 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -1.379 2.279 0.269 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.539 3.190 -0.791 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.754 2.717 -2.029 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -1.480 4.569 -0.588 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.702 5.661 -1.900 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.239 5.072 0.686 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.056 4.190 1.750 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.123 2.807 1.544 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 0.539 -0.321 1.072 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.029 -1.186 0.120 0.00 0.00 -0.313 N ATOM 28 H LIG 1 0.338 -1.748 -0.373 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.249 0.325 1.838 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 2.436 -1.513 0.016 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 3.256 -0.384 -0.637 0.00 0.00 +0.103 C BRANCH 31 32 ATOM 32 N LIG 1 4.684 -0.723 -0.773 0.00 0.00 -0.298 NA ATOM 33 C LIG 1 5.409 -0.667 0.518 0.00 0.00 +0.101 C ATOM 34 C LIG 1 6.314 0.566 0.701 0.00 0.00 +0.124 C ATOM 35 N LIG 1 7.349 0.670 -0.384 0.00 0.00 -0.179 NA ATOM 36 C LIG 1 6.865 0.115 -1.689 0.00 0.00 +0.124 C ATOM 37 C LIG 1 5.328 0.145 -1.780 0.00 0.00 +0.101 C BRANCH 35 38 ATOM 38 S LIG 1 8.905 0.182 0.092 0.00 0.00 +0.029 S ATOM 39 O LIG 1 9.238 0.890 1.309 0.00 0.00 -0.158 OA ATOM 40 O LIG 1 8.957 -1.262 0.036 0.00 0.00 -0.158 OA ATOM 41 C LIG 1 9.920 0.844 -1.213 0.00 0.00 +0.215 C ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 42 ATOM 42 C LIG 1 -3.760 -2.246 -0.374 0.00 0.00 +0.026 C BRANCH 42 44 ATOM 43 C LIG 1 -4.994 -4.414 -0.534 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -4.300 -3.451 0.452 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -3.190 -4.227 1.172 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -5.344 -2.989 1.482 0.00 0.00 +0.010 C ENDBRANCH 42 44 ENDBRANCH 1 42 TORSDOF 8