REMARK Name = BDB025962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.204 -1.420 0.151 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.398 -0.253 0.097 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.941 -0.291 0.498 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.522 -1.489 0.934 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.727 -2.638 0.970 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.244 -3.809 1.375 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.614 -2.610 0.588 0.00 0.00 +0.064 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 2.940 -1.509 1.339 0.00 0.00 -0.024 C ATOM 9 C LIG 1 3.959 -1.079 0.308 0.00 0.00 +0.144 C ATOM 10 N LIG 1 5.189 -0.631 0.960 0.00 0.00 -0.281 N ATOM 11 C LIG 1 6.129 0.026 0.177 0.00 0.00 +0.305 C ATOM 12 N LIG 1 5.708 1.191 -0.432 0.00 0.00 -0.285 N ATOM 13 C LIG 1 6.644 1.951 -1.242 0.00 0.00 +0.109 C ATOM 14 C LIG 1 5.906 3.239 -1.573 0.00 0.00 +0.020 C ATOM 15 C LIG 1 5.066 3.461 -0.323 0.00 0.00 +0.020 C ATOM 16 C LIG 1 4.620 2.048 0.035 0.00 0.00 +0.109 C ATOM 17 O LIG 1 7.287 -0.379 0.069 0.00 0.00 -0.252 OA ATOM 18 C LIG 1 5.708 -1.582 1.938 0.00 0.00 +0.114 C ATOM 19 C LIG 1 4.704 -1.816 3.071 0.00 0.00 +0.046 C ATOM 20 C LIG 1 3.277 -1.844 2.599 0.00 0.00 -0.020 C ENDBRANCH 4 8 BRANCH 1 28 ATOM 21 C LIG 1 -5.171 -3.188 -2.292 0.00 0.00 +0.026 C ATOM 22 C LIG 1 -4.660 -2.228 -1.209 0.00 0.00 +0.071 C ATOM 23 N LIG 1 -5.402 -2.246 0.077 0.00 0.00 -0.297 NA ATOM 24 C LIG 1 -6.293 -3.368 0.318 0.00 0.00 +0.105 C ATOM 25 C LIG 1 -4.585 -1.846 1.250 0.00 0.00 +0.071 C ATOM 26 C LIG 1 -4.036 -3.011 2.092 0.00 0.00 +0.026 C ATOM 27 C LIG 1 -3.444 -0.851 0.890 0.00 0.00 +0.123 C ATOM 28 N LIG 1 -2.564 -1.327 -0.208 0.00 0.00 -0.325 N ATOM 29 C LIG 1 -3.124 -2.407 -1.044 0.00 0.00 +0.123 C ENDBRANCH 1 28 BRANCH 2 30 ATOM 30 N LIG 1 -1.023 0.908 -0.408 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -1.989 0.737 -0.677 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.469 2.144 -0.630 0.00 0.00 +0.250 C ATOM 33 O LIG 1 0.688 2.499 -0.450 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -1.456 3.104 -1.195 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -2.458 3.789 -0.387 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -3.312 4.644 -0.987 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -3.235 4.889 -2.449 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -4.012 5.654 -3.004 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -2.249 4.206 -3.117 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -2.187 4.386 -4.114 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -1.373 3.338 -2.514 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -2.487 3.535 1.088 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -2.841 2.254 1.366 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.391 4.324 1.727 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.291 3.762 1.680 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 5