REMARK Name = BDB001335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.278 0.848 -0.138 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.657 -0.493 0.341 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.659 -1.639 0.233 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.842 -2.225 1.486 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.691 -3.290 1.704 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.395 -3.774 0.604 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.249 -3.190 -0.665 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.473 -5.101 0.803 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.072 -1.576 2.430 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -2.011 -1.811 3.409 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.381 -2.109 -0.855 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.330 -0.549 1.868 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -0.538 0.140 2.490 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.303 -0.624 -0.413 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.006 0.818 -0.875 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -1.321 1.463 -1.077 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.637 1.310 -2.031 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.246 -1.681 -1.514 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.073 -3.002 -1.150 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.324 -3.277 0.140 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.123 -4.027 -2.096 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.506 -5.638 -1.625 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.143 -3.749 -3.433 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.460 -2.446 -3.817 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.513 -1.421 -2.867 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 0.868 1.629 0.120 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.075 1.030 0.413 0.00 0.00 -0.313 N ATOM 28 H LIG 1 2.428 0.269 -0.155 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 0.568 2.735 0.564 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.049 1.670 1.276 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 4.166 0.686 1.661 0.00 0.00 +0.103 C BRANCH 31 32 ATOM 32 N LIG 1 4.758 -0.006 0.491 0.00 0.00 -0.297 NA ATOM 33 C LIG 1 5.668 -1.096 0.914 0.00 0.00 +0.112 C ATOM 34 C LIG 1 7.153 -0.700 0.892 0.00 0.00 +0.175 C ATOM 35 O LIG 1 7.608 -0.294 -0.406 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 6.565 0.256 -1.222 0.00 0.00 +0.175 C ATOM 37 C LIG 1 5.470 0.946 -0.395 0.00 0.00 +0.112 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.732 1.815 0.978 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -4.886 2.618 -0.145 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.600 3.048 0.580 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -4.002 3.772 1.884 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -2.836 4.051 -0.298 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 7