REMARK Name = BDB056554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.116 -0.981 0.734 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.616 0.380 0.627 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.097 0.006 0.775 0.00 0.00 +0.104 C ATOM 4 C LIG 1 -3.056 1.000 0.208 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -3.909 1.518 1.138 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.809 2.458 0.618 0.00 0.00 +0.051 A ATOM 7 C LIG 1 -4.580 2.594 -0.737 0.00 0.00 +0.080 A ATOM 8 CL LIG 1 -5.429 3.624 -1.818 0.00 0.00 -0.076 Cl ATOM 9 N LIG 1 -3.653 0.960 2.360 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.157 1.155 3.213 0.00 0.00 +0.155 HD ATOM 11 S LIG 1 -3.317 1.605 -1.334 0.00 0.00 -0.079 S ATOM 12 C LIG 1 -2.614 0.026 2.259 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.194 -0.652 3.186 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -2.150 -1.395 0.150 0.00 0.00 +0.075 C ATOM 15 N LIG 1 -0.925 -2.042 0.664 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -1.102 -2.384 1.613 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.080 1.494 1.513 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.070 2.786 0.980 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -0.270 3.007 -0.299 0.00 0.00 -0.204 F ATOM 20 C LIG 1 0.575 3.836 1.748 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 0.772 5.405 1.069 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 0.935 3.617 3.075 0.00 0.00 +0.023 A ATOM 23 C LIG 1 0.788 2.345 3.626 0.00 0.00 +0.002 A ATOM 24 C LIG 1 0.287 1.293 2.853 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 27 ATOM 25 N LIG 1 2.212 -0.249 -0.251 0.00 0.00 -0.281 N ATOM 26 H LIG 1 2.225 0.348 0.570 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.145 -1.119 -0.418 0.00 0.00 +0.235 C ATOM 28 O LIG 1 0.996 -1.888 -1.363 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 4.193 1.014 -0.742 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.302 -0.017 -1.115 0.00 0.00 +0.076 A ATOM 31 C LIG 1 3.523 -0.726 -2.296 0.00 0.00 +0.028 A ATOM 32 C LIG 1 4.631 -0.429 -3.095 0.00 0.00 +0.015 A ATOM 33 C LIG 1 5.531 0.570 -2.711 0.00 0.00 +0.040 A ATOM 34 C LIG 1 5.307 1.301 -1.537 0.00 0.00 +0.060 A BRANCH 33 35 ATOM 35 C LIG 1 6.700 0.840 -3.588 0.00 0.00 +0.242 C ATOM 36 O LIG 1 6.688 0.573 -4.782 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 7.819 1.363 -2.999 0.00 0.00 -0.325 N ATOM 38 H LIG 1 7.978 1.280 -2.005 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 8.639 1.397 -3.592 0.00 0.00 +0.145 HD ENDBRANCH 33 35 BRANCH 29 41 ATOM 40 C LIG 1 4.514 2.923 0.651 0.00 0.00 +0.277 C ATOM 41 O LIG 1 3.876 1.670 0.428 0.00 0.00 -0.493 OA ENDBRANCH 29 41 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 14 42 ATOM 42 C LIG 1 -3.428 -2.209 0.450 0.00 0.00 +0.026 C BRANCH 42 43 ATOM 43 C LIG 1 -3.674 -3.496 -0.392 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -2.561 -4.539 -0.213 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.815 -3.159 -1.887 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -5.001 -4.122 0.088 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 14 42 TORSDOF 7