REMARK Name = BDB007452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.179 -0.916 1.260 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.982 0.254 0.290 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.168 1.192 0.168 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.494 1.357 -1.181 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -3.533 2.154 -1.616 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -4.279 2.802 -0.638 0.00 0.00 +0.160 A ATOM 7 C LIG 1 -3.987 2.637 0.722 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -4.731 3.261 1.645 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -5.301 3.586 -1.010 0.00 0.00 -0.202 F ATOM 10 N LIG 1 -1.653 0.592 -1.964 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -1.694 0.506 -2.971 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.932 1.824 1.139 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -0.758 -0.136 -1.192 0.00 0.00 +0.230 C ATOM 14 O LIG 1 0.094 -0.884 -1.642 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.382 0.858 0.757 0.00 0.00 +0.066 C ATOM 16 C LIG 1 1.099 -0.325 1.469 0.00 0.00 +0.149 C ATOM 17 N LIG 1 0.154 -1.477 1.510 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.433 -2.104 0.745 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.308 2.123 1.604 0.00 0.00 -0.038 A ATOM 20 C LIG 1 0.504 3.367 0.980 0.00 0.00 +0.042 A ATOM 21 C LIG 1 0.428 4.545 1.716 0.00 0.00 +0.124 A ATOM 22 F LIG 1 0.621 5.718 1.100 0.00 0.00 -0.205 F ATOM 23 C LIG 1 0.157 4.523 3.077 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -0.045 3.300 3.711 0.00 0.00 +0.003 A ATOM 25 C LIG 1 0.027 2.110 2.981 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 2.396 -0.736 0.739 0.00 0.00 +0.231 C ATOM 27 N LIG 1 3.362 0.250 0.695 0.00 0.00 -0.314 N ATOM 28 H LIG 1 3.218 1.112 1.207 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.560 -1.847 0.234 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.662 0.019 0.097 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.711 0.349 -1.395 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 3.822 -0.535 -2.278 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 4.126 -1.915 -2.047 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 3.582 -2.180 -1.269 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 4.047 -0.261 -3.770 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 5.378 -0.620 -4.140 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 5.515 -1.494 -3.719 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.334 -1.934 1.107 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -1.155 -3.864 -0.163 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -2.447 -3.067 0.043 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -2.960 -2.557 -1.313 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.521 -4.059 0.569 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 10