REMARK Name = BDB023722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.807 -2.437 0.599 0.00 0.00 +0.134 C ATOM 2 C LIG 1 1.194 -2.875 1.967 0.00 0.00 +0.265 C ATOM 3 O LIG 1 1.795 -2.952 3.030 0.00 0.00 -0.271 OA ATOM 4 N LIG 1 -0.144 -3.216 1.802 0.00 0.00 -0.166 NA ATOM 5 C LIG 1 -0.392 -3.110 0.525 0.00 0.00 +0.109 C ATOM 6 N LIG 1 0.667 -2.744 -0.275 0.00 0.00 -0.316 N ATOM 7 H LIG 1 0.409 -2.051 -0.985 0.00 0.00 +0.148 HD ATOM 8 C LIG 1 2.966 -3.372 0.251 0.00 0.00 +0.047 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -1.788 -3.310 -0.072 0.00 0.00 +0.140 C ATOM 10 N LIG 1 -2.441 -2.009 -0.142 0.00 0.00 -0.288 N ATOM 11 C LIG 1 -2.086 -1.083 -1.100 0.00 0.00 +0.235 C ATOM 12 O LIG 1 -1.170 -1.322 -1.896 0.00 0.00 -0.274 OA ATOM 13 C LIG 1 -3.485 -1.883 0.868 0.00 0.00 +0.140 C ATOM 14 C LIG 1 -3.417 -3.166 1.700 0.00 0.00 +0.134 C ATOM 15 C LIG 1 -2.713 -4.170 0.788 0.00 0.00 +0.062 C BRANCH 11 16 ATOM 16 C LIG 1 -2.875 0.231 -1.157 0.00 0.00 +0.165 C ATOM 17 N LIG 1 -1.963 1.393 -1.239 0.00 0.00 -0.170 NA ATOM 18 C LIG 1 -2.392 2.322 -2.293 0.00 0.00 +0.110 C ATOM 19 C LIG 1 -3.772 1.817 -2.696 0.00 0.00 +0.019 C ATOM 20 C LIG 1 -3.683 0.320 -2.453 0.00 0.00 +0.031 C BRANCH 17 21 ATOM 21 S LIG 1 -1.140 1.918 0.109 0.00 0.00 +0.030 S ATOM 22 O LIG 1 -0.783 0.755 0.890 0.00 0.00 -0.158 OA ATOM 23 O LIG 1 -0.160 2.887 -0.328 0.00 0.00 -0.158 OA ATOM 24 C LIG 1 -2.395 2.800 1.015 0.00 0.00 +0.215 C ENDBRANCH 17 21 ENDBRANCH 11 16 BRANCH 14 25 ATOM 25 O LIG 1 -2.702 -2.957 2.912 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.739 -2.948 2.719 0.00 0.00 +0.210 HD ENDBRANCH 14 25 ENDBRANCH 5 9 BRANCH 1 30 ATOM 27 C LIG 1 3.147 1.714 0.282 0.00 0.00 -0.010 A ATOM 28 C LIG 1 3.022 1.099 1.531 0.00 0.00 +0.009 A ATOM 29 C LIG 1 2.575 -0.224 1.640 0.00 0.00 +0.007 A ATOM 30 C LIG 1 2.236 -0.976 0.503 0.00 0.00 -0.016 A ATOM 31 C LIG 1 2.382 -0.353 -0.751 0.00 0.00 +0.007 A ATOM 32 C LIG 1 2.820 0.973 -0.858 0.00 0.00 +0.009 A BRANCH 27 35 ATOM 33 C LIG 1 5.610 2.865 -1.478 0.00 0.00 +0.067 C ATOM 34 C LIG 1 4.675 3.615 -0.597 0.00 0.00 +0.053 A ATOM 35 C LIG 1 3.633 3.090 0.160 0.00 0.00 +0.042 A ATOM 36 S LIG 1 2.867 4.363 1.031 0.00 0.00 -0.075 S ATOM 37 C LIG 1 3.950 5.483 0.328 0.00 0.00 +0.156 A ATOM 38 N LIG 1 4.846 4.990 -0.495 0.00 0.00 -0.252 NA ENDBRANCH 27 35 ENDBRANCH 1 30 TORSDOF 6