REMARK Name = BDB011096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.437 -1.130 -0.882 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.376 -0.360 -0.425 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.471 -1.188 0.282 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.228 -2.381 0.359 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.170 -3.452 1.064 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.318 -3.214 1.723 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.075 -2.099 1.698 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.705 -1.060 0.919 0.00 0.00 +0.151 A ATOM 9 N LIG 1 1.374 -2.346 -0.371 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.285 -0.130 -1.496 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.890 -0.176 -2.046 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.834 -0.643 -1.252 0.00 0.00 +0.015 A ATOM 13 C LIG 1 2.520 -0.652 -1.739 0.00 0.00 +0.018 A ATOM 14 C LIG 1 2.270 -0.215 -3.045 0.00 0.00 +0.011 A ATOM 15 C LIG 1 3.315 0.261 -3.838 0.00 0.00 +0.001 A ATOM 16 C LIG 1 4.617 0.290 -3.337 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -1.794 -4.360 2.574 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -2.805 -4.374 3.256 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -0.937 -5.417 2.492 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -0.187 -5.198 1.889 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.527 0.060 0.817 0.00 0.00 -0.316 N ATOM 22 C LIG 1 -3.322 0.325 2.010 0.00 0.00 +0.130 C BRANCH 21 23 ATOM 23 C LIG 1 -3.148 0.288 -0.503 0.00 0.00 +0.112 C BRANCH 23 24 ATOM 24 C LIG 1 -4.465 -0.459 -0.869 0.00 0.00 -0.022 C ATOM 25 C LIG 1 -4.680 -0.263 -2.391 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -4.412 -1.969 -0.603 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -5.695 0.143 -0.165 0.00 0.00 +0.012 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 28 ATOM 28 C LIG 1 0.281 1.090 -0.539 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 1.189 1.793 0.443 0.00 0.00 -0.028 A ATOM 30 C LIG 1 2.356 2.433 0.006 0.00 0.00 +0.006 A ATOM 31 C LIG 1 3.202 3.071 0.917 0.00 0.00 +0.013 A ATOM 32 C LIG 1 2.898 3.082 2.286 0.00 0.00 +0.055 A ATOM 33 C LIG 1 1.721 2.457 2.721 0.00 0.00 +0.013 A ATOM 34 C LIG 1 0.877 1.818 1.810 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 3.803 3.789 3.265 0.00 0.00 +0.417 C ATOM 36 F LIG 1 3.747 3.266 4.522 0.00 0.00 -0.166 F ATOM 37 F LIG 1 3.493 5.108 3.394 0.00 0.00 -0.166 F ATOM 38 F LIG 1 5.116 3.747 2.904 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9