REMARK Name = BDB003459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 F LIG 1 1.981 -1.436 -1.374 0.00 0.00 -0.201 F ATOM 2 C LIG 1 2.285 -0.261 -1.939 0.00 0.00 +0.175 A ATOM 3 C LIG 1 1.744 0.130 -3.158 0.00 0.00 +0.108 A ATOM 4 C LIG 1 2.092 1.341 -3.749 0.00 0.00 +0.041 A ATOM 5 C LIG 1 1.359 1.371 -4.952 0.00 0.00 +0.144 A ATOM 6 N LIG 1 0.595 0.289 -5.118 0.00 0.00 -0.178 NA ATOM 7 C LIG 1 2.998 2.183 -3.099 0.00 0.00 +0.123 A ATOM 8 N LIG 1 3.517 1.828 -1.894 0.00 0.00 -0.251 NA ATOM 9 N LIG 1 0.826 -0.444 -4.002 0.00 0.00 -0.256 N ATOM 10 C LIG 1 3.160 0.639 -1.334 0.00 0.00 +0.115 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 3.729 0.367 -0.019 0.00 0.00 +0.086 A ATOM 12 C LIG 1 4.965 -0.256 0.154 0.00 0.00 +0.060 A ATOM 13 N LIG 1 5.449 -0.519 1.395 0.00 0.00 -0.239 NA ATOM 14 C LIG 1 4.709 -0.146 2.445 0.00 0.00 +0.225 A ATOM 15 N LIG 1 3.520 0.459 2.390 0.00 0.00 -0.201 NA ATOM 16 C LIG 1 3.050 0.691 1.150 0.00 0.00 +0.232 A BRANCH 12 17 ATOM 17 C LIG 1 5.812 -0.707 -1.023 0.00 0.00 +0.039 C ATOM 18 C LIG 1 6.533 0.311 -1.877 0.00 0.00 +0.010 C ATOM 19 C LIG 1 7.319 -0.580 -0.967 0.00 0.00 +0.010 C ENDBRANCH 12 17 BRANCH 16 20 ATOM 20 O LIG 1 1.827 1.316 1.017 0.00 0.00 -0.416 OA BRANCH 20 21 ATOM 21 C LIG 1 1.113 1.398 2.233 0.00 0.00 +0.542 C ATOM 22 F LIG 1 0.046 2.214 2.002 0.00 0.00 -0.166 F ATOM 23 F LIG 1 0.589 0.179 2.517 0.00 0.00 -0.166 F ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 10 11 BRANCH 9 24 ATOM 24 C LIG 1 0.103 -1.698 -3.803 0.00 0.00 +0.179 C BRANCH 24 25 ATOM 25 C LIG 1 -0.895 -1.613 -2.671 0.00 0.00 -0.026 A ATOM 26 C LIG 1 -0.908 -2.596 -1.672 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -1.817 -2.523 -0.614 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -2.727 -1.465 -0.528 0.00 0.00 +0.017 A ATOM 29 C LIG 1 -2.745 -0.504 -1.545 0.00 0.00 +0.012 A ATOM 30 C LIG 1 -1.843 -0.580 -2.611 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 -3.641 -1.395 0.607 0.00 0.00 +0.142 A ATOM 32 N LIG 1 -3.820 -0.308 1.398 0.00 0.00 -0.326 N ATOM 33 C LIG 1 -3.235 1.010 1.496 0.00 0.00 +0.130 C ATOM 34 C LIG 1 -3.925 1.584 2.738 0.00 0.00 -0.006 C ATOM 35 C LIG 1 -3.165 2.505 3.670 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -4.897 0.541 3.307 0.00 0.00 +0.064 C ATOM 37 C LIG 1 -4.261 3.058 2.808 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -4.706 -0.600 2.393 0.00 0.00 +0.051 A ATOM 39 C LIG 1 -5.086 -1.905 2.193 0.00 0.00 +0.165 A ATOM 40 N LIG 1 -4.391 -2.386 1.073 0.00 0.00 -0.223 NA BRANCH 39 41 ATOM 41 C LIG 1 -6.030 -2.752 2.991 0.00 0.00 +0.436 C ATOM 42 F LIG 1 -6.923 -1.994 3.687 0.00 0.00 -0.164 F ATOM 43 F LIG 1 -5.379 -3.513 3.910 0.00 0.00 -0.164 F ATOM 44 F LIG 1 -6.764 -3.599 2.222 0.00 0.00 -0.164 F ENDBRANCH 39 41 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 9 24 TORSDOF 8