REMARK Name = BDB010069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.444 -1.581 -0.481 0.00 0.00 +0.144 A ATOM 2 N LIG 1 1.407 -0.966 0.206 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.240 -1.645 -0.082 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.653 -2.671 -0.914 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.158 -3.609 -1.428 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.430 -3.441 -1.024 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.926 -2.481 -0.220 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.104 -1.533 0.271 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.992 -2.625 -1.150 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 7.188 -2.847 0.400 0.00 0.00 +0.044 C ATOM 11 C LIG 1 6.173 -1.810 0.020 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.813 -2.143 -0.051 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.856 -1.192 -0.433 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.281 0.093 -0.790 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.635 0.429 -0.736 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.576 -0.518 -0.333 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -2.395 -4.460 -1.568 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -3.595 -4.499 -1.355 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -1.751 -5.366 -2.360 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -0.789 -5.152 -2.403 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -1.604 -0.526 1.078 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.079 0.337 1.063 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.056 -0.316 1.159 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -3.381 -0.155 2.651 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -3.449 0.953 0.353 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -3.160 0.850 -1.151 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -4.337 0.068 -1.725 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -5.504 0.315 -0.771 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -4.959 1.221 0.330 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 30 ATOM 30 C LIG 1 1.556 0.107 1.182 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 1.048 1.458 0.718 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.809 1.782 -0.626 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.316 3.042 -0.981 0.00 0.00 +0.013 A ATOM 34 C LIG 1 0.067 4.015 -0.004 0.00 0.00 +0.055 A ATOM 35 C LIG 1 0.314 3.699 1.338 0.00 0.00 +0.013 A ATOM 36 C LIG 1 0.805 2.440 1.692 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -0.495 5.363 -0.388 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -0.102 5.772 -1.626 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -0.126 6.357 0.467 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.856 5.367 -0.404 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9