REMARK Name = BDB008679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.024 -1.072 0.177 0.00 0.00 +0.163 A ATOM 2 N LIG 1 0.822 -0.548 -0.285 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.202 -1.367 0.152 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.454 -2.393 0.809 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.155 -3.450 1.364 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.482 -3.421 1.196 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.206 -2.454 0.591 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.593 -1.378 0.066 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.798 -2.189 0.849 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.025 1.011 -2.957 0.00 0.00 +0.065 C ATOM 11 C LIG 1 4.796 0.514 -1.562 0.00 0.00 +0.039 A ATOM 12 N LIG 1 3.579 -0.009 -1.281 0.00 0.00 -0.249 NA ATOM 13 C LIG 1 3.356 -0.475 -0.024 0.00 0.00 +0.109 A ATOM 14 C LIG 1 4.320 -0.426 0.988 0.00 0.00 -0.021 A ATOM 15 C LIG 1 4.076 -0.955 2.371 0.00 0.00 +0.046 C ATOM 16 C LIG 1 5.567 0.120 0.666 0.00 0.00 +0.007 A ATOM 17 C LIG 1 5.810 0.596 -0.618 0.00 0.00 +0.023 A ENDBRANCH 1 13 BRANCH 6 18 ATOM 18 C LIG 1 -2.279 -4.569 1.757 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -3.493 -4.701 1.723 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -1.518 -5.519 2.349 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -2.164 -6.187 2.654 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -2.330 -0.355 -0.509 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.942 0.559 -0.312 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.799 -0.344 -0.496 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -4.360 -0.211 0.918 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -4.435 -1.518 -1.240 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -4.062 -1.671 -2.742 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.516 -2.125 -2.983 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -5.899 -1.318 -1.727 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 0.678 0.649 -1.101 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 0.885 1.923 -0.311 0.00 0.00 -0.028 A ATOM 32 C LIG 1 1.725 2.921 -0.826 0.00 0.00 +0.006 A ATOM 33 C LIG 1 1.927 4.116 -0.132 0.00 0.00 +0.013 A ATOM 34 C LIG 1 1.279 4.349 1.089 0.00 0.00 +0.055 A ATOM 35 C LIG 1 0.437 3.355 1.605 0.00 0.00 +0.013 A ATOM 36 C LIG 1 0.236 2.159 0.910 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 1.518 5.628 1.853 0.00 0.00 +0.417 C ATOM 38 F LIG 1 2.573 5.533 2.707 0.00 0.00 -0.166 F ATOM 39 F LIG 1 1.785 6.692 1.044 0.00 0.00 -0.166 F ATOM 40 F LIG 1 0.451 6.002 2.614 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9