REMARK Name = BDB061078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.560 4.012 -1.148 0.00 0.00 -0.273 OA ATOM 2 C LIG 1 -2.723 2.895 -0.652 0.00 0.00 +0.240 C ATOM 3 C LIG 1 -2.054 1.625 -1.196 0.00 0.00 +0.217 C ATOM 4 C LIG 1 -1.292 0.860 -0.104 0.00 0.00 +0.148 C ATOM 5 N LIG 1 -0.049 0.512 -0.786 0.00 0.00 -0.254 N ATOM 6 C LIG 1 0.018 1.298 -1.891 0.00 0.00 +0.186 C ATOM 7 C LIG 1 0.758 -0.414 -0.171 0.00 0.00 +0.189 C ATOM 8 N LIG 1 0.314 -1.295 0.689 0.00 0.00 -0.226 NA ATOM 9 C LIG 1 -1.051 -1.363 0.845 0.00 0.00 +0.120 C ATOM 10 C LIG 1 -1.903 -0.400 0.447 0.00 0.00 +0.002 C ATOM 11 C LIG 1 -3.373 -0.550 0.523 0.00 0.00 -0.013 A ATOM 12 C LIG 1 -4.234 0.492 0.921 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -5.628 0.299 0.856 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.171 -0.912 0.429 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -5.333 -1.963 0.051 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -3.734 1.820 1.425 0.00 0.00 +0.140 C ATOM 17 C LIG 1 -3.943 -1.765 0.088 0.00 0.00 +0.021 A ATOM 18 N LIG 1 -1.019 2.000 -2.238 0.00 0.00 -0.261 NA ATOM 19 N LIG 1 -3.608 2.823 0.389 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -3.947 3.750 0.622 0.00 0.00 +0.149 HD ENDROOT BRANCH 15 21 ATOM 21 C LIG 1 -5.905 -3.270 -0.441 0.00 0.00 +0.417 C ATOM 22 F LIG 1 -5.147 -4.345 -0.089 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -6.009 -3.311 -1.797 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -7.154 -3.523 0.040 0.00 0.00 -0.166 F ENDBRANCH 15 21 BRANCH 7 25 ATOM 25 N LIG 1 2.086 -0.338 -0.490 0.00 0.00 -0.312 N ATOM 26 H LIG 1 2.292 0.008 -1.417 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 3.017 -1.371 -0.066 0.00 0.00 +0.142 C BRANCH 27 28 ATOM 28 C LIG 1 4.422 -0.940 -0.375 0.00 0.00 +0.012 A ATOM 29 C LIG 1 5.037 0.120 0.285 0.00 0.00 +0.005 A ATOM 30 C LIG 1 4.500 1.043 1.314 0.00 0.00 +0.080 C ATOM 31 C LIG 1 5.805 1.706 1.755 0.00 0.00 +0.234 C ATOM 32 O LIG 1 6.780 1.581 0.694 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 6.331 0.511 -0.035 0.00 0.00 +0.124 A ATOM 34 C LIG 1 7.069 -0.119 -1.016 0.00 0.00 +0.049 A ATOM 35 C LIG 1 6.478 -1.190 -1.685 0.00 0.00 +0.042 A ATOM 36 C LIG 1 5.173 -1.589 -1.363 0.00 0.00 +0.129 A ATOM 37 F LIG 1 4.636 -2.615 -2.039 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 7 25 TORSDOF 4