REMARK Name = BDB017791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.197 -1.544 0.405 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -1.018 -1.288 -0.145 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.242 -2.730 1.094 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.684 -3.144 1.792 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.987 -0.689 0.302 0.00 0.00 +0.093 C BRANCH 5 6 ATOM 6 C LIG 1 1.800 -1.102 -0.958 0.00 0.00 +0.011 C ATOM 7 C LIG 1 1.022 -0.934 -2.283 0.00 0.00 +0.005 C ATOM 8 C LIG 1 1.927 -0.853 -3.517 0.00 0.00 +0.000 C ATOM 9 C LIG 1 3.230 -1.616 -3.323 0.00 0.00 +0.000 C ATOM 10 C LIG 1 4.039 -1.070 -2.145 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.174 -0.429 -1.055 0.00 0.00 +0.005 C ENDBRANCH 5 6 BRANCH 5 12 ATOM 12 C LIG 1 0.548 0.790 0.388 0.00 0.00 +0.127 C BRANCH 12 14 ATOM 13 C LIG 1 1.524 3.051 0.210 0.00 0.00 +0.241 C ATOM 14 N LIG 1 1.633 1.731 0.562 0.00 0.00 -0.310 N ATOM 15 H LIG 1 2.477 1.441 1.060 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 0.546 3.525 -0.360 0.00 0.00 -0.271 OA BRANCH 13 18 ATOM 17 C LIG 1 2.897 5.023 -0.122 0.00 0.00 +0.019 C ATOM 18 C LIG 1 2.709 3.890 0.579 0.00 0.00 +0.021 C BRANCH 18 19 ATOM 19 C LIG 1 3.578 3.499 1.750 0.00 0.00 +0.123 C BRANCH 19 20 ATOM 20 N LIG 1 4.255 2.193 1.597 0.00 0.00 -0.304 NA ATOM 21 C LIG 1 4.843 1.782 2.877 0.00 0.00 +0.104 C ATOM 22 C LIG 1 5.303 2.261 0.572 0.00 0.00 +0.104 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 12 14 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 3 23 ATOM 23 C LIG 1 -1.573 -3.505 0.962 0.00 0.00 +0.165 C BRANCH 23 24 ATOM 24 N LIG 1 -1.296 -4.878 1.407 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -0.561 -4.967 2.104 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -1.538 -5.963 0.589 0.00 0.00 +0.213 C ATOM 27 O LIG 1 -2.152 -5.889 -0.474 0.00 0.00 -0.276 OA BRANCH 26 28 ATOM 28 C LIG 1 -0.989 -7.259 1.155 0.00 0.00 +0.092 C ATOM 29 C LIG 1 -1.206 -8.438 0.218 0.00 0.00 +0.013 C ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 30 ATOM 30 C LIG 1 -2.679 -2.881 1.820 0.00 0.00 +0.094 C BRANCH 30 31 ATOM 31 C LIG 1 -3.146 -1.546 1.313 0.00 0.00 +0.082 A ATOM 32 S LIG 1 -4.019 -0.495 2.356 0.00 0.00 -0.072 S ATOM 33 C LIG 1 -4.058 0.705 1.122 0.00 0.00 +0.039 A ATOM 34 C LIG 1 -3.419 0.207 -0.013 0.00 0.00 +0.078 A ATOM 35 C LIG 1 -3.332 1.025 -1.155 0.00 0.00 +0.029 A ATOM 36 C LIG 1 -3.869 2.317 -1.126 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -4.499 2.816 0.020 0.00 0.00 -0.044 A ATOM 38 C LIG 1 -4.607 1.998 1.159 0.00 0.00 +0.021 A ATOM 39 N LIG 1 -2.900 -1.074 0.109 0.00 0.00 -0.244 NA BRANCH 37 40 ATOM 40 C LIG 1 -5.056 4.231 0.062 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -3.940 5.270 -0.075 0.00 0.00 +0.012 C ATOM 42 C LIG 1 -6.137 4.450 -0.999 0.00 0.00 +0.012 C ENDBRANCH 37 40 ENDBRANCH 30 31 ENDBRANCH 23 30 ENDBRANCH 3 23 TORSDOF 13