REMARK Name = BDB004548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.787 0.073 -1.259 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.427 -0.819 -0.992 0.00 0.00 -0.024 A ATOM 3 C LIG 1 1.615 -0.257 -0.488 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.747 -1.046 -0.238 0.00 0.00 +0.034 A ATOM 5 C LIG 1 2.685 -2.414 -0.501 0.00 0.00 +0.023 A ATOM 6 C LIG 1 1.514 -2.988 -1.002 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.393 -2.198 -1.247 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.893 -0.388 0.254 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.797 0.609 0.394 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 5.088 -0.966 0.644 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.345 -2.162 0.703 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 6.141 0.000 1.070 0.00 0.00 +0.037 A ATOM 13 C LIG 1 7.003 -0.370 2.113 0.00 0.00 +0.016 A ATOM 14 C LIG 1 8.004 0.506 2.539 0.00 0.00 +0.039 A ATOM 15 C LIG 1 8.145 1.740 1.913 0.00 0.00 +0.123 A ATOM 16 F LIG 1 9.105 2.580 2.319 0.00 0.00 -0.205 F ATOM 17 C LIG 1 7.309 2.113 0.865 0.00 0.00 +0.039 A ATOM 18 C LIG 1 6.305 1.241 0.436 0.00 0.00 +0.016 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 -1.933 -0.514 -0.540 0.00 0.00 -0.320 N ATOM 20 H LIG 1 -1.625 -0.898 0.351 0.00 0.00 +0.148 HD BRANCH 19 21 ATOM 21 C LIG 1 -3.031 0.334 -0.280 0.00 0.00 +0.130 A ATOM 22 C LIG 1 -4.158 -0.183 0.393 0.00 0.00 +0.041 A ATOM 23 C LIG 1 -5.214 0.716 0.641 0.00 0.00 +0.088 A ATOM 24 C LIG 1 -6.345 0.220 1.324 0.00 0.00 +0.063 A ATOM 25 C LIG 1 -6.423 -1.125 1.734 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -5.385 -2.004 1.471 0.00 0.00 +0.002 A ATOM 27 N LIG 1 -5.127 2.000 0.227 0.00 0.00 -0.235 NA ATOM 28 C LIG 1 -4.020 2.377 -0.424 0.00 0.00 +0.223 A ATOM 29 C LIG 1 -4.262 -1.536 0.804 0.00 0.00 +0.013 A ATOM 30 N LIG 1 -2.970 1.606 -0.696 0.00 0.00 -0.220 NA BRANCH 24 31 ATOM 31 C LIG 1 -7.535 1.064 1.661 0.00 0.00 +0.244 C ATOM 32 O LIG 1 -8.507 0.599 2.249 0.00 0.00 -0.270 OA ATOM 33 N LIG 1 -7.526 2.378 1.301 0.00 0.00 -0.325 N ATOM 34 H LIG 1 -8.331 2.950 1.510 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 -6.738 2.775 0.796 0.00 0.00 +0.145 HD ENDBRANCH 24 31 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 1 36 ATOM 36 C LIG 1 -1.073 0.183 -2.789 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 N LIG 1 0.040 0.733 -3.584 0.00 0.00 -0.328 NA ATOM 38 H LIG 1 -0.233 0.733 -4.567 0.00 0.00 +0.118 HD ATOM 39 H LIG 1 0.835 0.095 -3.518 0.00 0.00 +0.118 HD ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 8