REMARK Name = BDB056566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.111 0.986 -0.335 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.441 -0.390 -0.765 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.887 -0.052 -1.254 0.00 0.00 +0.099 C ATOM 4 C LIG 1 -1.994 -0.222 -2.763 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -2.934 -1.194 -3.073 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -3.225 -1.563 -4.364 0.00 0.00 +0.063 A ATOM 7 C LIG 1 -2.508 -0.890 -5.335 0.00 0.00 +0.131 A ATOM 8 N LIG 1 -1.578 0.071 -5.092 0.00 0.00 -0.243 NA ATOM 9 CL LIG 1 -2.755 -1.232 -6.998 0.00 0.00 -0.062 Cl ATOM 10 N LIG 1 -3.501 -1.685 -1.913 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.232 -2.380 -1.853 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.333 0.389 -3.802 0.00 0.00 +0.119 A ATOM 13 C LIG 1 -2.991 -1.055 -0.784 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.388 -1.279 0.347 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.131 1.428 -0.827 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.091 1.680 0.172 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.886 2.671 0.298 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.323 -1.505 0.264 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.153 -2.762 -0.137 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.472 -2.954 -1.428 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.321 -3.802 0.779 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.937 -5.326 0.268 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.002 -3.606 2.119 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.489 -2.369 2.536 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.650 -1.327 1.617 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.292 0.147 0.387 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.160 -0.513 -0.374 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.282 1.046 0.674 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.306 1.877 1.578 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.248 -1.208 0.692 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.479 -0.100 1.110 0.00 0.00 +0.076 A ATOM 32 C LIG 1 3.909 0.675 2.188 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.100 0.359 2.849 0.00 0.00 +0.015 A ATOM 34 C LIG 1 5.862 -0.741 2.439 0.00 0.00 +0.040 A ATOM 35 C LIG 1 5.439 -1.517 1.351 0.00 0.00 +0.060 A BRANCH 34 36 ATOM 36 C LIG 1 7.139 -1.106 3.107 0.00 0.00 +0.242 C ATOM 37 O LIG 1 7.987 -1.785 2.542 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 7.319 -0.693 4.398 0.00 0.00 -0.325 N ATOM 39 H LIG 1 8.133 -1.067 4.868 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 6.545 -0.406 4.980 0.00 0.00 +0.145 HD ENDBRANCH 34 36 BRANCH 30 42 ATOM 41 C LIG 1 4.347 -3.155 -0.684 0.00 0.00 +0.277 C ATOM 42 O LIG 1 3.730 -1.911 -0.373 0.00 0.00 -0.493 OA ENDBRANCH 30 42 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 43 ATOM 43 C LIG 1 -3.556 1.768 -0.344 0.00 0.00 +0.026 C BRANCH 43 44 ATOM 44 C LIG 1 -3.909 3.258 -0.044 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -3.366 3.710 1.324 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -5.450 3.368 0.012 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -3.398 4.208 -1.136 0.00 0.00 +0.010 C ENDBRANCH 43 44 ENDBRANCH 15 43 TORSDOF 7