REMARK Name = BDB059209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.804 -0.648 0.341 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.198 -1.631 -0.540 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.501 -1.972 -1.205 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.589 -0.070 1.089 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.692 -0.269 0.243 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 -1.818 -2.356 -0.523 0.00 0.00 +0.213 C ATOM 7 N LIG 1 -1.539 -1.448 0.467 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -2.020 -1.525 1.358 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -1.280 -2.298 -1.624 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 -3.069 -4.436 -1.201 0.00 0.00 +0.013 C ATOM 11 C LIG 1 -2.800 -3.428 -0.099 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 -1.000 0.857 1.237 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 -2.426 1.304 1.145 0.00 0.00 +0.082 A ATOM 14 S LIG 1 -2.919 2.406 -0.073 0.00 0.00 -0.072 S ATOM 15 C LIG 1 -4.535 2.335 0.517 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -4.580 1.478 1.618 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -5.810 1.287 2.276 0.00 0.00 +0.029 A ATOM 18 C LIG 1 -6.956 1.949 1.816 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -6.907 2.799 0.702 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -5.681 2.998 0.042 0.00 0.00 +0.021 A ATOM 21 N LIG 1 -3.375 0.884 1.958 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 -8.146 3.527 0.200 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -9.259 2.553 -0.192 0.00 0.00 +0.012 C ATOM 24 C LIG 1 -8.644 4.549 1.228 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 2.559 -2.174 -0.603 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 2.553 -3.727 -0.611 0.00 0.00 +0.011 C ATOM 27 C LIG 1 1.914 -4.346 -1.868 0.00 0.00 +0.005 C ATOM 28 C LIG 1 1.908 -5.875 -1.811 0.00 0.00 +0.000 C ATOM 29 C LIG 1 1.237 -6.391 -0.541 0.00 0.00 +0.000 C ATOM 30 C LIG 1 1.884 -5.803 0.707 0.00 0.00 +0.000 C ATOM 31 C LIG 1 1.882 -4.276 0.666 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 3.323 -1.576 -1.807 0.00 0.00 +0.126 C BRANCH 32 33 ATOM 33 N LIG 1 3.462 -0.131 -1.699 0.00 0.00 -0.313 N ATOM 34 H LIG 1 2.612 0.403 -1.817 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 4.417 0.414 -0.861 0.00 0.00 +0.214 C ATOM 36 O LIG 1 5.318 -0.242 -0.350 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 4.266 1.911 -0.692 0.00 0.00 +0.111 C BRANCH 37 38 ATOM 38 C LIG 1 5.083 2.416 0.499 0.00 0.00 +0.094 C BRANCH 38 39 ATOM 39 N LIG 1 4.900 3.865 0.720 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 5.643 4.697 -0.257 0.00 0.00 +0.112 C ATOM 41 C LIG 1 7.166 4.734 -0.035 0.00 0.00 +0.175 C ATOM 42 O LIG 1 7.492 5.143 1.299 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 6.869 4.278 2.259 0.00 0.00 +0.175 C ATOM 44 C LIG 1 5.342 4.258 2.079 0.00 0.00 +0.112 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 13