REMARK Name = BDB030211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.285 -0.932 0.007 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -2.011 -0.369 0.201 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.862 -1.172 0.318 0.00 0.00 +0.075 A ATOM 4 C LIG 1 -0.994 -2.557 0.236 0.00 0.00 +0.154 A ATOM 5 F LIG 1 0.087 -3.348 0.338 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -2.248 -3.133 0.045 0.00 0.00 +0.077 A ATOM 7 CL LIG 1 -2.416 -4.845 -0.051 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 -3.385 -2.330 -0.068 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -6.175 2.779 1.775 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -5.909 1.716 0.751 0.00 0.00 -0.050 A ATOM 11 C LIG 1 -4.769 0.904 0.850 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -4.481 -0.080 -0.113 0.00 0.00 -0.018 A ATOM 13 C LIG 1 -5.366 -0.222 -1.194 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -6.495 0.591 -1.310 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.763 1.559 -0.345 0.00 0.00 +0.003 A ENDBRANCH 1 12 BRANCH 3 16 ATOM 16 C LIG 1 0.447 -0.500 0.526 0.00 0.00 +0.262 C ATOM 17 N LIG 1 1.573 -1.295 0.638 0.00 0.00 -0.228 N ATOM 18 H LIG 1 1.568 -2.265 0.311 0.00 0.00 +0.171 HD ATOM 19 O LIG 1 0.518 0.727 0.588 0.00 0.00 -0.269 OA BRANCH 17 20 ATOM 20 N LIG 1 2.916 -0.569 0.488 0.00 0.00 -0.112 NA ATOM 21 H LIG 1 2.762 0.453 0.502 0.00 0.00 +0.171 HD BRANCH 20 22 ATOM 22 S LIG 1 3.761 -0.994 -0.933 0.00 0.00 +0.045 S ATOM 23 O LIG 1 3.425 -2.374 -1.222 0.00 0.00 -0.157 OA ATOM 24 O LIG 1 3.528 0.054 -1.900 0.00 0.00 -0.157 OA BRANCH 22 25 ATOM 25 C LIG 1 5.457 -0.925 -0.379 0.00 0.00 +0.192 C BRANCH 25 26 ATOM 26 C LIG 1 5.830 0.455 0.116 0.00 0.00 +0.039 C ATOM 27 C LIG 1 7.340 0.682 0.357 0.00 0.00 +0.087 C ATOM 28 N LIG 1 7.153 2.059 -0.145 0.00 0.00 -0.315 NA ATOM 29 H LIG 1 7.923 2.429 -0.701 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 5.988 1.589 -0.927 0.00 0.00 +0.087 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 3 16 TORSDOF 6