REMARK Name = BDB056558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.157 0.970 0.641 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.854 2.044 0.165 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.098 1.216 -0.248 0.00 0.00 +0.104 C ATOM 4 C LIG 1 -2.284 1.232 -1.746 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -3.471 1.777 -2.137 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.650 1.812 -3.526 0.00 0.00 +0.051 A ATOM 7 C LIG 1 -2.534 1.275 -4.135 0.00 0.00 +0.080 A ATOM 8 CL LIG 1 -2.276 1.096 -5.824 0.00 0.00 -0.076 Cl ATOM 9 N LIG 1 -4.192 2.143 -1.037 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -5.126 2.527 -1.042 0.00 0.00 +0.155 HD ATOM 11 S LIG 1 -1.325 0.755 -3.041 0.00 0.00 -0.079 S ATOM 12 C LIG 1 -3.504 1.806 0.136 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -3.971 1.938 1.256 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.874 -0.165 0.390 0.00 0.00 +0.075 C ATOM 15 N LIG 1 -0.413 -0.361 0.260 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -0.202 -0.531 -0.730 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -1.077 3.171 1.159 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -1.373 2.949 2.512 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -1.463 1.690 2.967 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -1.584 4.012 3.392 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 -1.940 3.720 5.052 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 -1.502 5.324 2.933 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -1.210 5.569 1.592 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -1.000 4.502 0.713 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 27 ATOM 25 N LIG 1 2.280 -0.044 0.093 0.00 0.00 -0.281 N ATOM 26 H LIG 1 1.777 -0.846 0.477 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.561 1.133 0.019 0.00 0.00 +0.235 C ATOM 28 O LIG 1 1.956 2.201 -0.436 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 4.052 -1.643 -0.193 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.591 -0.316 -0.342 0.00 0.00 +0.076 A ATOM 31 C LIG 1 4.432 0.650 -0.897 0.00 0.00 +0.028 A ATOM 32 C LIG 1 5.723 0.306 -1.305 0.00 0.00 +0.017 A ATOM 33 C LIG 1 6.183 -1.007 -1.160 0.00 0.00 +0.062 A ATOM 34 C LIG 1 5.345 -1.982 -0.603 0.00 0.00 +0.062 A BRANCH 29 36 ATOM 35 C LIG 1 3.570 -3.864 0.548 0.00 0.00 +0.277 C ATOM 36 O LIG 1 3.147 -2.519 0.360 0.00 0.00 -0.493 OA ENDBRANCH 29 36 BRANCH 33 37 ATOM 37 C LIG 1 7.562 -1.319 -1.609 0.00 0.00 +0.337 C ATOM 38 O LIG 1 8.348 -0.532 -2.102 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 7.894 -2.609 -1.419 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.813 -2.662 -1.755 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 14 41 ATOM 41 C LIG 1 -2.690 -1.329 -0.212 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -2.700 -2.679 0.565 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -1.300 -3.304 0.678 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -3.290 -2.504 1.975 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.600 -3.661 -0.215 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 14 41 TORSDOF 8