REMARK Name = BDB005109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.716 -0.399 -2.063 0.00 0.00 -0.029 A ATOM 2 C LIG 1 0.518 -0.057 -1.480 0.00 0.00 +0.028 A ATOM 3 C LIG 1 1.526 -1.009 -1.319 0.00 0.00 +0.034 A ATOM 4 C LIG 1 1.292 -2.321 -1.748 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.070 -2.674 -2.325 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.930 -1.718 -2.478 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.780 -0.738 -0.731 0.00 0.00 -0.281 N ATOM 8 H LIG 1 3.421 -1.520 -0.691 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 3.250 0.483 -0.282 0.00 0.00 +0.248 C ATOM 10 O LIG 1 2.688 1.568 -0.363 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 4.607 0.441 0.331 0.00 0.00 +0.040 A ATOM 12 C LIG 1 5.486 1.506 0.079 0.00 0.00 +0.059 A ATOM 13 C LIG 1 6.767 1.503 0.632 0.00 0.00 +0.131 A ATOM 14 C LIG 1 7.151 0.436 1.453 0.00 0.00 +0.046 A ATOM 15 C LIG 1 6.272 -0.616 1.723 0.00 0.00 +0.004 A ATOM 16 C LIG 1 4.997 -0.615 1.163 0.00 0.00 +0.013 A BRANCH 13 17 ATOM 17 O LIG 1 7.730 2.455 0.462 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 7.444 3.542 -0.404 0.00 0.00 +0.575 C ATOM 19 F LIG 1 6.412 4.275 0.060 0.00 0.00 -0.133 F ATOM 20 F LIG 1 7.169 3.107 -1.652 0.00 0.00 -0.133 F ATOM 21 F LIG 1 8.533 4.340 -0.468 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 C LIG 1 -1.803 0.643 -2.211 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 N LIG 1 -2.442 0.923 -0.927 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.748 0.926 -0.184 0.00 0.00 +0.148 HD BRANCH 23 28 ATOM 25 C LIG 1 -5.785 -0.420 2.317 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -5.188 -0.573 1.047 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -4.118 0.283 0.720 0.00 0.00 +0.041 A ATOM 28 C LIG 1 -3.521 0.100 -0.547 0.00 0.00 +0.130 A ATOM 29 N LIG 1 -3.984 -0.803 -1.425 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 -5.004 -1.558 -1.028 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -3.695 1.275 1.643 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -4.298 1.412 2.886 0.00 0.00 +0.002 A ATOM 33 N LIG 1 -5.616 -1.500 0.160 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 -5.337 0.562 3.224 0.00 0.00 +0.015 A BRANCH 25 38 ATOM 35 N LIG 1 -7.414 -2.229 1.969 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -8.173 -2.813 2.288 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -7.012 -2.376 1.048 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 -6.923 -1.266 2.798 0.00 0.00 +0.244 C ATOM 39 O LIG 1 -7.413 -1.111 3.912 0.00 0.00 -0.270 OA ENDBRANCH 25 38 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 8