REMARK Name = BDB027026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.246 0.255 0.609 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.623 -0.984 1.415 0.00 0.00 -0.023 A ATOM 3 C LIG 1 2.478 -1.945 0.850 0.00 0.00 +0.005 A ATOM 4 C LIG 1 2.846 -3.084 1.568 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.374 -3.272 2.865 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.543 -2.317 3.448 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.174 -1.177 2.731 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.250 0.637 0.787 0.00 0.00 +0.186 C ATOM 9 O LIG 1 -0.576 1.544 1.560 0.00 0.00 -0.290 OA BRANCH 8 14 ATOM 10 C LIG 1 -5.463 0.154 -0.555 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -4.630 -0.807 -1.153 0.00 0.00 +0.036 A ATOM 12 C LIG 1 -3.256 -0.777 -0.874 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -2.676 0.166 -0.028 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.265 -0.101 0.020 0.00 0.00 +0.044 A ATOM 15 C LIG 1 -1.049 -1.198 -0.798 0.00 0.00 +0.095 A ATOM 16 C LIG 1 -3.521 1.126 0.568 0.00 0.00 +0.011 A ATOM 17 N LIG 1 -2.250 -1.595 -1.323 0.00 0.00 -0.360 N ATOM 18 H LIG 1 -2.389 -2.379 -1.947 0.00 0.00 +0.165 HD ATOM 19 C LIG 1 -4.899 1.109 0.299 0.00 0.00 +0.011 A BRANCH 10 23 ATOM 20 C LIG 1 -10.339 1.094 -0.657 0.00 0.00 +0.150 C ATOM 21 N LIG 1 -9.034 0.534 -0.892 0.00 0.00 -0.339 N ATOM 22 C LIG 1 -7.863 0.954 -0.324 0.00 0.00 +0.115 A ATOM 23 C LIG 1 -6.891 0.123 -0.845 0.00 0.00 +0.089 A ATOM 24 N LIG 1 -7.464 -0.785 -1.713 0.00 0.00 -0.236 NA ATOM 25 C LIG 1 -8.749 -0.511 -1.718 0.00 0.00 +0.199 A ENDBRANCH 10 23 ENDBRANCH 8 14 ENDBRANCH 1 8 BRANCH 1 26 ATOM 26 N LIG 1 2.133 1.375 1.014 0.00 0.00 -0.303 NA ATOM 27 H LIG 1 1.778 1.716 1.912 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 2.152 2.499 0.070 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 2.782 2.211 -1.309 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 4.129 1.523 -1.269 0.00 0.00 -0.046 A ATOM 31 C LIG 1 5.197 2.071 -0.543 0.00 0.00 +0.005 A ATOM 32 C LIG 1 6.426 1.412 -0.479 0.00 0.00 +0.029 A ATOM 33 C LIG 1 6.586 0.197 -1.147 0.00 0.00 +0.105 A ATOM 34 C LIG 1 5.549 -0.343 -1.910 0.00 0.00 +0.029 A ATOM 35 C LIG 1 4.325 0.323 -1.971 0.00 0.00 +0.005 A BRANCH 33 36 ATOM 36 S LIG 1 8.124 -0.673 -1.025 0.00 0.00 +0.056 S ATOM 37 O LIG 1 8.234 -1.577 -2.146 0.00 0.00 -0.153 OA ATOM 38 O LIG 1 9.162 0.271 -0.682 0.00 0.00 -0.153 OA BRANCH 36 39 ATOM 39 N LIG 1 7.869 -1.599 0.361 0.00 0.00 -0.204 NA ATOM 40 H LIG 1 8.528 -1.296 1.081 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 6.906 -1.555 0.695 0.00 0.00 +0.144 HD ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 10