REMARK Name = BDB017534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.378 -0.889 -1.254 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -0.424 -0.304 -2.270 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -1.312 0.747 -1.925 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -2.081 1.355 -2.942 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -2.011 0.922 -4.265 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.169 -0.127 -4.603 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.395 1.149 -0.574 0.00 0.00 +0.130 A ATOM 8 C LIG 1 -0.585 0.582 0.408 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -0.386 -0.731 -3.618 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.293 -0.440 0.071 0.00 0.00 +0.029 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 1.332 -1.922 -1.585 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 2.889 -1.417 -2.076 0.00 0.00 +0.075 S ATOM 13 O LIG 1 2.773 -0.338 -3.034 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 3.675 -2.592 -2.391 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 3.597 -0.718 -0.593 0.00 0.00 +0.109 A ATOM 16 C LIG 1 3.482 0.655 -0.355 0.00 0.00 +0.029 A ATOM 17 C LIG 1 4.057 1.208 0.791 0.00 0.00 +0.014 A ATOM 18 C LIG 1 4.761 0.398 1.698 0.00 0.00 +0.055 A ATOM 19 C LIG 1 4.900 -0.973 1.423 0.00 0.00 +0.014 A ATOM 20 C LIG 1 4.326 -1.531 0.279 0.00 0.00 +0.029 A BRANCH 18 21 ATOM 21 C LIG 1 5.404 1.002 2.925 0.00 0.00 +0.417 C ATOM 22 F LIG 1 6.679 1.415 2.693 0.00 0.00 -0.166 F ATOM 23 F LIG 1 5.473 0.131 3.970 0.00 0.00 -0.166 F ATOM 24 F LIG 1 4.734 2.091 3.395 0.00 0.00 -0.166 F ENDBRANCH 18 21 ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 25 ATOM 25 C LIG 1 1.246 -3.188 -0.820 0.00 0.00 +0.251 C BRANCH 25 27 ATOM 26 O LIG 1 2.215 -5.391 -1.147 0.00 0.00 -0.249 OA ATOM 27 C LIG 1 1.649 -4.411 -1.609 0.00 0.00 +0.324 C BRANCH 27 28 ATOM 28 O LIG 1 1.261 -4.387 -2.900 0.00 0.00 -0.479 OA ATOM 29 H LIG 1 1.657 -5.194 -3.290 0.00 0.00 +0.295 HD ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 11 25 ENDBRANCH 1 11 BRANCH 7 30 ATOM 30 O LIG 1 -2.248 2.155 -0.186 0.00 0.00 -0.472 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.538 1.642 0.194 0.00 0.00 +0.311 C BRANCH 31 32 ATOM 32 C LIG 1 -3.580 1.451 1.704 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -3.858 0.188 2.251 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -3.914 0.016 3.635 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.692 1.099 4.483 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.407 2.355 3.952 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.349 2.532 2.570 0.00 0.00 +0.008 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -4.649 2.591 -0.309 0.00 0.00 +0.351 C ATOM 39 O LIG 1 -4.506 3.415 -1.204 0.00 0.00 -0.246 OA BRANCH 38 40 ATOM 40 O LIG 1 -5.864 2.410 0.275 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 -5.872 1.773 1.016 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 31 38 ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 12