REMARK Name = BDB023378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.397 0.323 0.917 0.00 0.00 -0.265 OA ATOM 2 C LIG 1 0.032 -0.271 -0.061 0.00 0.00 +0.298 C ATOM 3 N LIG 1 -0.811 -0.761 -1.065 0.00 0.00 -0.179 N ATOM 4 H LIG 1 -0.468 -1.193 -1.913 0.00 0.00 +0.177 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.439 -0.492 -0.333 0.00 0.00 +0.192 A ATOM 6 O LIG 1 2.349 0.099 0.510 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 3.593 -0.234 0.079 0.00 0.00 +0.139 A ATOM 8 C LIG 1 3.511 -1.040 -1.043 0.00 0.00 +0.056 A ATOM 9 C LIG 1 4.709 -1.475 -1.615 0.00 0.00 +0.134 A ATOM 10 C LIG 1 5.931 -1.090 -1.050 0.00 0.00 +0.043 A ATOM 11 C LIG 1 6.007 -0.268 0.093 0.00 0.00 -0.038 A ATOM 12 F LIG 1 4.702 -2.256 -2.704 0.00 0.00 -0.205 F ATOM 13 C LIG 1 4.793 0.168 0.668 0.00 0.00 +0.051 A ATOM 14 C LIG 1 2.125 -1.206 -1.304 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 C LIG 1 7.369 0.108 0.652 0.00 0.00 +0.019 C ATOM 16 C LIG 1 7.616 1.463 1.270 0.00 0.00 +0.009 C ATOM 17 C LIG 1 7.595 0.237 2.139 0.00 0.00 +0.009 C ENDBRANCH 11 15 ENDBRANCH 2 5 BRANCH 3 18 ATOM 18 S LIG 1 -2.455 -0.939 -0.880 0.00 0.00 +0.075 S ATOM 19 O LIG 1 -2.655 -1.627 0.374 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 -2.895 -1.510 -2.137 0.00 0.00 -0.150 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.120 0.709 -0.812 0.00 0.00 +0.116 A ATOM 22 C LIG 1 -4.370 0.952 -0.211 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -4.825 2.285 -0.158 0.00 0.00 +0.010 A ATOM 24 C LIG 1 -4.078 3.334 -0.696 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -2.859 3.072 -1.311 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -2.380 1.764 -1.375 0.00 0.00 +0.029 A BRANCH 22 27 ATOM 27 C LIG 1 -5.248 -0.098 0.322 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -5.398 -0.274 1.706 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -6.247 -1.261 2.213 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -6.960 -2.082 1.343 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.825 -1.918 -0.034 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -5.977 -0.931 -0.541 0.00 0.00 +0.008 A ENDBRANCH 22 27 ENDBRANCH 18 21 ENDBRANCH 3 18 TORSDOF 5