REMARK Name = BDB062065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.808 -0.428 0.083 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.023 0.693 0.369 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -1.223 0.540 0.981 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -1.682 -0.743 1.322 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -0.906 -1.864 1.010 0.00 0.00 +0.030 A ATOM 6 C LIG 1 0.331 -1.706 0.382 0.00 0.00 +0.027 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 2.037 -0.212 -0.631 0.00 0.00 -0.192 N BRANCH 7 8 ATOM 8 S LIG 1 3.421 -0.973 0.025 0.00 0.00 +0.075 S ATOM 9 O LIG 1 3.430 -0.769 1.459 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 3.515 -2.309 -0.527 0.00 0.00 -0.150 OA BRANCH 8 14 ATOM 11 C LIG 1 6.130 3.514 -0.181 0.00 0.00 +0.044 C ATOM 12 C LIG 1 5.952 2.107 -0.668 0.00 0.00 -0.049 A ATOM 13 C LIG 1 4.916 1.313 -0.164 0.00 0.00 +0.032 A ATOM 14 C LIG 1 4.739 0.011 -0.644 0.00 0.00 +0.109 A ATOM 15 C LIG 1 5.587 -0.515 -1.620 0.00 0.00 +0.029 A ATOM 16 C LIG 1 6.608 0.281 -2.135 0.00 0.00 +0.002 A ATOM 17 C LIG 1 6.785 1.586 -1.666 0.00 0.00 +0.003 A ENDBRANCH 8 14 ENDBRANCH 7 8 BRANCH 7 18 ATOM 18 C LIG 1 1.920 -0.172 -2.113 0.00 0.00 +0.251 C BRANCH 18 19 ATOM 19 C LIG 1 2.173 -1.457 -2.856 0.00 0.00 +0.324 C ATOM 20 O LIG 1 3.091 -1.661 -3.634 0.00 0.00 -0.249 OA BRANCH 19 21 ATOM 21 O LIG 1 1.270 -2.425 -2.597 0.00 0.00 -0.479 OA ATOM 22 H LIG 1 1.646 -3.214 -3.042 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 O LIG 1 -2.007 1.603 1.352 0.00 0.00 -0.485 OA BRANCH 23 24 ATOM 24 C LIG 1 -2.144 2.646 0.377 0.00 0.00 +0.264 C BRANCH 24 25 ATOM 25 C LIG 1 -1.238 3.825 0.665 0.00 0.00 -0.010 A ATOM 26 C LIG 1 -0.850 4.143 1.976 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -0.020 5.237 2.229 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.420 6.036 1.174 0.00 0.00 +0.000 A ATOM 29 C LIG 1 0.024 5.745 -0.133 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -0.804 4.649 -0.387 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 BRANCH 4 31 ATOM 31 N LIG 1 -2.995 -0.892 1.890 0.00 0.00 -0.189 N BRANCH 31 32 ATOM 32 S LIG 1 -4.297 -0.931 0.805 0.00 0.00 +0.075 S ATOM 33 O LIG 1 -4.094 0.020 -0.267 0.00 0.00 -0.150 OA ATOM 34 O LIG 1 -5.489 -0.865 1.635 0.00 0.00 -0.150 OA BRANCH 32 35 ATOM 35 C LIG 1 -4.215 -2.561 0.094 0.00 0.00 +0.109 A ATOM 36 C LIG 1 -3.440 -2.768 -1.053 0.00 0.00 +0.032 A ATOM 37 C LIG 1 -3.366 -4.042 -1.626 0.00 0.00 -0.049 A ATOM 38 C LIG 1 -2.492 -4.285 -2.821 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -4.079 -5.095 -1.038 0.00 0.00 +0.003 A ATOM 40 C LIG 1 -4.880 -4.875 0.086 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -4.960 -3.603 0.649 0.00 0.00 +0.029 A ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 42 ATOM 42 C LIG 1 -3.121 -1.641 3.160 0.00 0.00 +0.251 C BRANCH 42 43 ATOM 43 C LIG 1 -3.656 -0.798 4.301 0.00 0.00 +0.324 C ATOM 44 O LIG 1 -3.113 -0.749 5.397 0.00 0.00 -0.249 OA BRANCH 43 45 ATOM 45 O LIG 1 -4.824 -0.162 4.070 0.00 0.00 -0.479 OA ATOM 46 H LIG 1 -5.205 -0.306 3.171 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 31 42 ENDBRANCH 4 31 TORSDOF 15