REMARK Name = BDB043463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.798 -1.145 -0.627 0.00 0.00 -0.285 N ATOM 2 C LIG 1 1.728 -0.149 -0.021 0.00 0.00 +0.140 C ATOM 3 C LIG 1 3.244 -0.535 -0.116 0.00 0.00 +0.174 C ATOM 4 O LIG 1 3.428 -1.948 -0.004 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 2.755 -2.662 -1.028 0.00 0.00 +0.215 C ATOM 6 C LIG 1 1.282 -2.294 -1.238 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.590 -3.026 -1.953 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.567 1.234 -0.655 0.00 0.00 -0.024 A ATOM 9 C LIG 1 1.524 2.378 0.162 0.00 0.00 +0.007 A ATOM 10 C LIG 1 1.398 3.649 -0.402 0.00 0.00 +0.020 A ATOM 11 C LIG 1 1.318 3.790 -1.784 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 1.166 5.357 -2.477 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 1.365 2.670 -2.610 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.494 1.397 -2.050 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 4.071 0.118 0.981 0.00 0.00 -0.015 A ATOM 16 C LIG 1 4.841 1.258 0.700 0.00 0.00 +0.026 A ATOM 17 C LIG 1 5.575 1.880 1.711 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 6.501 3.284 1.351 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 5.556 1.378 3.010 0.00 0.00 +0.020 A ATOM 20 C LIG 1 4.800 0.244 3.301 0.00 0.00 +0.002 A ATOM 21 C LIG 1 4.061 -0.380 2.294 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -0.682 -1.089 -0.398 0.00 0.00 +0.096 C BRANCH 22 24 ATOM 23 C LIG 1 -0.590 -1.874 2.079 0.00 0.00 +0.006 C ATOM 24 C LIG 1 -1.101 -2.140 0.670 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 -1.296 0.306 -0.106 0.00 0.00 +0.153 C BRANCH 25 26 ATOM 26 N LIG 1 -2.792 0.229 0.028 0.00 0.00 -0.203 N BRANCH 26 27 ATOM 27 C LIG 1 -3.347 0.916 1.173 0.00 0.00 +0.086 A ATOM 28 C LIG 1 -3.052 2.256 1.475 0.00 0.00 +0.149 A ATOM 29 F LIG 1 -2.154 2.933 0.746 0.00 0.00 -0.203 F ATOM 30 C LIG 1 -3.657 2.898 2.549 0.00 0.00 +0.078 A ATOM 31 C LIG 1 -4.569 2.195 3.323 0.00 0.00 +0.126 A ATOM 32 F LIG 1 -5.157 2.801 4.362 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -4.882 0.867 3.041 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -4.273 0.226 1.960 0.00 0.00 +0.030 A ENDBRANCH 26 27 BRANCH 26 35 ATOM 35 S LIG 1 -3.619 0.579 -1.449 0.00 0.00 +0.048 S ATOM 36 O LIG 1 -3.012 -0.238 -2.480 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 -3.706 2.015 -1.603 0.00 0.00 -0.155 OA BRANCH 35 38 ATOM 38 C LIG 1 -5.335 0.005 -1.231 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -5.925 -0.718 -2.411 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -5.487 -1.492 -1.196 0.00 0.00 +0.030 C ENDBRANCH 35 38 ENDBRANCH 26 35 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 41 ATOM 41 C LIG 1 3.461 -2.578 -2.378 0.00 0.00 +0.161 C BRANCH 41 42 ATOM 42 C LIG 1 3.498 -3.922 -3.056 0.00 0.00 +0.308 C ATOM 43 O LIG 1 4.540 -4.500 -3.329 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 2.293 -4.436 -3.378 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 1.494 -3.928 -3.095 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 12