REMARK Name = BDB012197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.159 -0.831 3.479 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 -1.072 -0.901 2.253 0.00 0.00 +0.216 C ATOM 3 N LIG 1 0.114 -0.618 1.584 0.00 0.00 -0.301 N ATOM 4 C LIG 1 0.284 -0.644 0.129 0.00 0.00 +0.110 C ATOM 5 C LIG 1 1.272 0.421 -0.338 0.00 0.00 +0.044 C ATOM 6 C LIG 1 2.639 0.320 0.365 0.00 0.00 +0.095 C ATOM 7 C LIG 1 2.592 -0.557 1.622 0.00 0.00 +0.044 C ATOM 8 C LIG 1 1.298 -0.334 2.391 0.00 0.00 +0.110 C ENDROOT BRANCH 6 9 ATOM 9 N LIG 1 3.698 -0.118 -0.533 0.00 0.00 -0.289 N ATOM 10 C LIG 1 4.983 0.448 -0.619 0.00 0.00 +0.070 A ATOM 11 C LIG 1 5.730 -0.332 -1.502 0.00 0.00 +0.068 A ATOM 12 C LIG 1 7.042 -0.056 -1.817 0.00 0.00 +0.040 A ATOM 13 C LIG 1 7.627 1.069 -1.210 0.00 0.00 +0.057 A ATOM 14 C LIG 1 6.869 1.854 -0.300 0.00 0.00 +0.014 A ATOM 15 N LIG 1 4.932 -1.377 -1.945 0.00 0.00 -0.306 N ATOM 16 H LIG 1 5.191 -2.123 -2.570 0.00 0.00 +0.170 HD ATOM 17 C LIG 1 5.534 1.548 0.001 0.00 0.00 +0.028 A ATOM 18 C LIG 1 3.672 -1.281 -1.338 0.00 0.00 +0.328 A ATOM 19 O LIG 1 2.753 -2.068 -1.489 0.00 0.00 -0.247 OA BRANCH 13 20 ATOM 20 C LIG 1 9.070 1.418 -1.490 0.00 0.00 +0.417 C ATOM 21 F LIG 1 9.489 1.010 -2.720 0.00 0.00 -0.166 F ATOM 22 F LIG 1 9.312 2.757 -1.440 0.00 0.00 -0.166 F ATOM 23 F LIG 1 9.921 0.848 -0.595 0.00 0.00 -0.166 F ENDBRANCH 13 20 ENDBRANCH 6 9 BRANCH 2 24 ATOM 24 C LIG 1 -2.264 -1.301 1.395 0.00 0.00 +0.096 C BRANCH 24 25 ATOM 25 C LIG 1 -3.474 -1.719 2.236 0.00 0.00 +0.017 C BRANCH 25 26 ATOM 26 C LIG 1 -4.621 -2.284 1.399 0.00 0.00 +0.075 C BRANCH 26 27 ATOM 27 C LIG 1 -5.225 -1.237 0.493 0.00 0.00 +0.110 A ATOM 28 N LIG 1 -4.820 -1.270 -0.815 0.00 0.00 -0.310 N ATOM 29 H LIG 1 -4.179 -1.975 -1.147 0.00 0.00 +0.170 HD ATOM 30 C LIG 1 -5.253 -0.373 -1.758 0.00 0.00 +0.259 A ATOM 31 O LIG 1 -4.867 -0.417 -2.920 0.00 0.00 -0.267 OA ATOM 32 C LIG 1 -6.203 0.644 -1.279 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -6.562 0.602 0.071 0.00 0.00 +0.078 A ATOM 34 C LIG 1 -7.460 1.557 0.551 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -7.988 2.531 -0.303 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -7.620 2.559 -1.649 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -6.723 1.613 -2.143 0.00 0.00 +0.015 A ATOM 38 N LIG 1 -6.051 -0.359 0.960 0.00 0.00 -0.234 NA ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 6