REMARK Name = BDB011943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.782 -0.098 -0.406 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.626 -0.920 -0.984 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.907 -2.073 -1.368 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.698 -0.489 -1.005 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.185 0.873 -1.172 0.00 0.00 +0.059 A ATOM 6 C LIG 1 -0.611 2.031 -0.600 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.270 3.277 -0.707 0.00 0.00 +0.026 A ATOM 8 C LIG 1 -2.472 3.414 -1.394 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -3.026 2.305 -2.012 0.00 0.00 +0.054 A ATOM 10 N LIG 1 0.655 2.022 0.047 0.00 0.00 -0.266 N ATOM 11 C LIG 1 0.828 2.644 1.287 0.00 0.00 +0.241 C ATOM 12 O LIG 1 -0.080 3.261 1.856 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 -2.381 1.065 -1.906 0.00 0.00 +0.044 A ATOM 14 C LIG 1 1.700 1.369 -0.739 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 4.254 -0.445 -0.389 0.00 0.00 +0.230 C ATOM 16 N LIG 1 3.016 -0.722 -0.920 0.00 0.00 -0.301 N ATOM 17 H LIG 1 2.868 -1.641 -1.330 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 4.434 0.514 0.362 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 5.418 -1.342 -0.891 0.00 0.00 +0.137 C ATOM 20 C LIG 1 5.130 -2.826 -0.689 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 7.820 -0.969 -0.984 0.00 0.00 +0.101 C ATOM 22 N LIG 1 6.641 -0.998 -0.134 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 6.503 -0.072 0.288 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 9 24 ATOM 24 C LIG 1 -4.241 2.424 -2.763 0.00 0.00 +0.099 C ATOM 25 N LIG 1 -5.213 2.529 -3.389 0.00 0.00 -0.191 NA ENDBRANCH 9 24 BRANCH 4 26 ATOM 26 C LIG 1 -1.680 -1.606 -1.097 0.00 0.00 +0.149 C BRANCH 26 27 ATOM 27 C LIG 1 -2.915 -1.483 -0.199 0.00 0.00 -0.019 A ATOM 28 C LIG 1 -4.238 -1.645 -0.744 0.00 0.00 -0.013 A ATOM 29 C LIG 1 -5.356 -1.422 0.101 0.00 0.00 -0.018 A ATOM 30 C LIG 1 -6.666 -1.526 -0.397 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -6.906 -1.867 -1.724 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -5.837 -2.121 -2.566 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.167 -1.099 1.446 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -3.889 -1.020 1.987 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.528 -2.017 -2.083 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -2.758 -1.235 1.192 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -1.416 -1.153 1.872 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 4 26 BRANCH 11 38 ATOM 38 C LIG 1 2.153 2.558 1.988 0.00 0.00 +0.261 C BRANCH 38 39 ATOM 39 S LIG 1 1.988 1.592 3.469 0.00 0.00 -0.025 S ATOM 40 O LIG 1 1.409 0.308 3.118 0.00 0.00 -0.174 OA ATOM 41 O LIG 1 3.269 1.647 4.153 0.00 0.00 -0.174 OA ATOM 42 C LIG 1 0.826 2.457 4.502 0.00 0.00 +0.194 C ENDBRANCH 38 39 ENDBRANCH 11 38 TORSDOF 8