REMARK Name = BDB001263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.675 0.750 0.820 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.272 -0.471 0.244 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.655 -0.456 -0.808 0.00 0.00 +0.053 A ATOM 4 C LIG 1 1.206 0.749 -1.276 0.00 0.00 -0.007 A ATOM 5 C LIG 1 0.797 1.953 -0.694 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -0.129 1.953 0.349 0.00 0.00 +0.019 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 -1.850 0.811 2.180 0.00 0.00 -0.086 S BRANCH 7 12 ATOM 8 C LIG 1 -6.040 1.300 -1.162 0.00 0.00 +0.048 C ATOM 9 C LIG 1 -5.109 1.891 -0.129 0.00 0.00 -0.005 A ATOM 10 C LIG 1 -4.112 1.085 0.488 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -3.989 -0.377 0.125 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -3.216 1.680 1.405 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -3.375 3.026 1.757 0.00 0.00 +0.019 A ATOM 14 C LIG 1 -4.388 3.800 1.193 0.00 0.00 +0.047 A ATOM 15 C LIG 1 -5.262 3.237 0.264 0.00 0.00 +0.125 A BRANCH 15 16 ATOM 16 O LIG 1 -6.254 3.953 -0.358 0.00 0.00 -0.481 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.869 5.001 0.396 0.00 0.00 +0.349 C BRANCH 17 18 ATOM 18 C LIG 1 -6.310 6.360 0.008 0.00 0.00 +0.343 C ATOM 19 O LIG 1 -6.558 7.398 0.604 0.00 0.00 -0.247 OA BRANCH 18 20 ATOM 20 O LIG 1 -5.511 6.318 -1.087 0.00 0.00 -0.478 OA ATOM 21 H LIG 1 -5.428 5.394 -1.409 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 O LIG 1 -0.832 -1.609 0.766 0.00 0.00 -0.490 OA BRANCH 22 23 ATOM 23 C LIG 1 -0.424 -2.889 0.280 0.00 0.00 +0.244 C BRANCH 23 24 ATOM 24 C LIG 1 0.877 -3.353 0.957 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 N LIG 1 1.424 -4.584 0.374 0.00 0.00 -0.299 NA ATOM 26 C LIG 1 2.718 -4.936 0.965 0.00 0.00 +0.084 C ATOM 27 C LIG 1 2.922 -6.370 0.504 0.00 0.00 +0.017 C ATOM 28 C LIG 1 1.516 -6.926 0.310 0.00 0.00 +0.017 C ATOM 29 C LIG 1 0.581 -5.761 0.602 0.00 0.00 +0.084 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 2 22 BRANCH 4 30 ATOM 30 C LIG 1 2.189 0.735 -2.426 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 O LIG 1 3.215 1.722 -2.295 0.00 0.00 -0.487 OA BRANCH 31 32 ATOM 32 C LIG 1 4.324 1.420 -1.556 0.00 0.00 +0.121 A ATOM 33 C LIG 1 4.499 0.299 -0.745 0.00 0.00 +0.046 A ATOM 34 C LIG 1 5.691 0.124 -0.032 0.00 0.00 +0.016 A ATOM 35 C LIG 1 6.727 1.065 -0.120 0.00 0.00 +0.055 A ATOM 36 C LIG 1 6.539 2.196 -0.925 0.00 0.00 +0.016 A ATOM 37 C LIG 1 5.348 2.368 -1.635 0.00 0.00 +0.046 A BRANCH 35 38 ATOM 38 C LIG 1 8.000 0.884 0.670 0.00 0.00 +0.417 C ATOM 39 F LIG 1 7.921 1.433 1.913 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.330 -0.425 0.859 0.00 0.00 -0.166 F ATOM 41 F LIG 1 9.085 1.456 0.077 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 14