REMARK Name = BDB017786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.331 1.946 -1.238 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -1.306 1.018 -0.834 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.125 2.553 -1.522 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.000 3.756 -1.741 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.527 2.724 -0.881 0.00 0.00 +0.094 C BRANCH 5 6 ATOM 6 C LIG 1 -3.578 1.777 -0.245 0.00 0.00 +0.127 C BRANCH 6 8 ATOM 7 C LIG 1 -2.410 1.119 1.837 0.00 0.00 +0.241 C ATOM 8 N LIG 1 -2.995 0.776 0.643 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -3.348 -0.180 0.579 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -2.175 2.275 2.166 0.00 0.00 -0.271 OA BRANCH 7 12 ATOM 11 C LIG 1 -1.844 0.210 4.016 0.00 0.00 +0.019 C ATOM 12 C LIG 1 -2.061 -0.045 2.713 0.00 0.00 +0.021 C BRANCH 12 13 ATOM 13 C LIG 1 -1.887 -1.417 2.112 0.00 0.00 +0.124 C BRANCH 13 14 ATOM 14 N LIG 1 -3.117 -1.966 1.507 0.00 0.00 -0.294 NA ATOM 15 C LIG 1 -2.835 -3.212 0.752 0.00 0.00 +0.113 C ATOM 16 C LIG 1 -3.156 -4.495 1.533 0.00 0.00 +0.175 C ATOM 17 O LIG 1 -4.531 -4.582 1.927 0.00 0.00 -0.377 OA ATOM 18 C LIG 1 -5.152 -3.302 2.106 0.00 0.00 +0.175 C ATOM 19 C LIG 1 -4.153 -2.220 2.543 0.00 0.00 +0.113 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 20 ATOM 20 C LIG 1 -3.113 3.461 -2.107 0.00 0.00 +0.059 C BRANCH 20 21 ATOM 21 C LIG 1 -4.320 4.311 -1.787 0.00 0.00 -0.046 A ATOM 22 C LIG 1 -5.584 3.973 -2.289 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.699 4.754 -1.982 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.561 5.881 -1.173 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.308 6.229 -0.674 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.192 5.450 -0.981 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 5 20 ENDBRANCH 1 5 BRANCH 3 27 ATOM 27 C LIG 1 1.077 1.598 -1.479 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 2.137 2.170 -2.302 0.00 0.00 -0.304 N ATOM 29 H LIG 1 2.230 3.181 -2.301 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 2.902 1.404 -3.148 0.00 0.00 +0.213 C ATOM 31 O LIG 1 2.738 0.197 -3.290 0.00 0.00 -0.276 OA BRANCH 30 32 ATOM 32 C LIG 1 3.952 2.209 -3.886 0.00 0.00 +0.092 C ATOM 33 C LIG 1 4.817 1.344 -4.784 0.00 0.00 +0.013 C ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 1.498 1.431 -0.013 0.00 0.00 +0.094 C BRANCH 34 35 ATOM 35 C LIG 1 2.544 0.376 0.176 0.00 0.00 +0.082 A ATOM 36 S LIG 1 2.109 -1.286 0.193 0.00 0.00 -0.072 S ATOM 37 C LIG 1 3.759 -1.715 0.431 0.00 0.00 +0.039 A ATOM 38 C LIG 1 4.524 -0.551 0.504 0.00 0.00 +0.078 A ATOM 39 C LIG 1 5.912 -0.667 0.704 0.00 0.00 +0.029 A ATOM 40 C LIG 1 6.497 -1.934 0.822 0.00 0.00 +0.006 A ATOM 41 C LIG 1 5.724 -3.099 0.746 0.00 0.00 -0.044 A ATOM 42 C LIG 1 4.335 -2.993 0.549 0.00 0.00 +0.021 A ATOM 43 N LIG 1 3.818 0.633 0.375 0.00 0.00 -0.244 NA BRANCH 41 44 ATOM 44 C LIG 1 6.400 -4.456 0.876 0.00 0.00 +0.013 C ATOM 45 C LIG 1 6.227 -5.295 -0.392 0.00 0.00 +0.012 C ATOM 46 C LIG 1 5.898 -5.216 2.107 0.00 0.00 +0.012 C ENDBRANCH 41 44 ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 3 27 TORSDOF 14