REMARK Name = BDB057939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.000 0.077 -0.298 0.00 0.00 +0.208 A ATOM 2 N LIG 1 -1.329 1.216 0.164 0.00 0.00 -0.280 N ATOM 3 C LIG 1 0.032 0.967 0.014 0.00 0.00 +0.075 A ATOM 4 C LIG 1 0.093 -0.301 -0.554 0.00 0.00 +0.092 A ATOM 5 C LIG 1 1.336 -0.878 -0.859 0.00 0.00 +0.034 A ATOM 6 C LIG 1 2.514 -0.158 -0.601 0.00 0.00 -0.031 A ATOM 7 C LIG 1 2.426 1.134 -0.063 0.00 0.00 +0.007 A ATOM 8 C LIG 1 1.193 1.723 0.244 0.00 0.00 +0.029 A ATOM 9 N LIG 1 -1.154 -0.818 -0.751 0.00 0.00 -0.214 NA ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -1.919 2.408 0.676 0.00 0.00 +0.050 A ATOM 11 C LIG 1 -1.352 3.056 1.779 0.00 0.00 +0.026 A ATOM 12 C LIG 1 -1.938 4.219 2.286 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -3.092 4.751 1.696 0.00 0.00 -0.045 A ATOM 14 C LIG 1 -3.650 4.102 0.588 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -3.071 2.937 0.079 0.00 0.00 +0.026 A BRANCH 13 16 ATOM 16 C LIG 1 -3.713 6.020 2.235 0.00 0.00 +0.063 C BRANCH 16 17 ATOM 17 C LIG 1 -2.977 7.276 1.770 0.00 0.00 +0.160 C BRANCH 17 18 ATOM 18 O LIG 1 -3.169 7.497 0.376 0.00 0.00 -0.395 OA ATOM 19 H LIG 1 -2.735 6.761 -0.091 0.00 0.00 +0.209 HD ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 2 10 BRANCH 1 22 ATOM 20 O LIG 1 -5.197 -1.397 -0.060 0.00 0.00 -0.270 OA ATOM 21 C LIG 1 -4.074 -1.215 -0.532 0.00 0.00 +0.250 C ATOM 22 N LIG 1 -3.364 -0.096 -0.172 0.00 0.00 -0.252 N ATOM 23 H LIG 1 -3.870 0.524 0.447 0.00 0.00 +0.158 HD BRANCH 21 24 ATOM 24 C LIG 1 -3.563 -2.193 -1.517 0.00 0.00 +0.038 A ATOM 25 C LIG 1 -3.617 -3.555 -1.198 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -3.193 -4.518 -2.127 0.00 0.00 +0.056 A ATOM 27 C LIG 1 -2.722 -4.091 -3.380 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -2.695 -2.733 -3.707 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.124 -1.784 -2.780 0.00 0.00 +0.013 A BRANCH 26 30 ATOM 30 C LIG 1 -3.207 -5.984 -1.775 0.00 0.00 +0.417 C ATOM 31 F LIG 1 -3.473 -6.785 -2.846 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.011 -6.409 -1.282 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -4.136 -6.306 -0.833 0.00 0.00 -0.166 F ENDBRANCH 26 30 ENDBRANCH 21 24 ENDBRANCH 1 22 BRANCH 6 34 ATOM 34 C LIG 1 3.865 -0.762 -0.925 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 4.747 -0.885 0.248 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 4.186 -1.804 1.254 0.00 0.00 +0.085 C ATOM 37 C LIG 1 5.247 -2.321 2.224 0.00 0.00 +0.015 C ATOM 38 C LIG 1 6.319 -3.128 1.494 0.00 0.00 +0.002 C ATOM 39 C LIG 1 6.479 -2.694 0.038 0.00 0.00 +0.015 C ATOM 40 C LIG 1 6.125 -1.220 -0.145 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9