REMARK Name = BDB013518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.816 4.128 -1.816 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -3.698 2.637 -1.660 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -2.786 2.045 -0.768 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -2.746 0.638 -0.654 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -3.578 -0.197 -1.407 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -4.465 0.418 -2.306 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -4.529 1.808 -2.426 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.845 2.853 0.111 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 -0.434 2.411 -0.025 0.00 0.00 -0.172 NA ATOM 10 S LIG 1 0.508 2.720 1.349 0.00 0.00 +0.061 S ATOM 11 O LIG 1 -0.024 1.937 2.443 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 0.614 4.162 1.453 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 2.143 2.098 0.994 0.00 0.00 +0.109 A ATOM 14 C LIG 1 2.428 1.162 -0.014 0.00 0.00 -0.020 A ATOM 15 C LIG 1 3.772 0.795 -0.220 0.00 0.00 +0.009 A ATOM 16 C LIG 1 4.813 1.339 0.546 0.00 0.00 -0.047 A ATOM 17 C LIG 1 4.505 2.274 1.535 0.00 0.00 +0.005 A ATOM 18 C LIG 1 1.376 0.533 -0.893 0.00 0.00 +0.041 C ATOM 19 C LIG 1 0.754 1.484 -1.936 0.00 0.00 +0.006 C ATOM 20 C LIG 1 1.732 1.823 -3.061 0.00 0.00 +0.009 C ATOM 21 C LIG 1 3.181 2.653 1.757 0.00 0.00 +0.029 A ATOM 22 C LIG 1 0.187 2.768 -1.317 0.00 0.00 +0.113 C BRANCH 16 23 ATOM 23 C LIG 1 6.248 0.943 0.291 0.00 0.00 +0.036 C BRANCH 23 24 ATOM 24 C LIG 1 6.556 -0.538 0.556 0.00 0.00 +0.020 C BRANCH 24 25 ATOM 25 C LIG 1 6.382 -0.920 2.035 0.00 0.00 +0.084 C BRANCH 25 26 ATOM 26 N LIG 1 6.880 -2.277 2.336 0.00 0.00 -0.308 NA ATOM 27 C LIG 1 6.053 -3.315 1.714 0.00 0.00 +0.104 C ATOM 28 C LIG 1 6.907 -2.483 3.788 0.00 0.00 +0.104 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 29 ATOM 29 C LIG 1 -3.544 -1.724 -1.329 0.00 0.00 +0.060 C BRANCH 29 30 ATOM 30 C LIG 1 -4.892 -2.397 -1.020 0.00 0.00 -0.036 A ATOM 31 C LIG 1 -5.786 -2.000 0.005 0.00 0.00 -0.044 A ATOM 32 C LIG 1 -5.549 -0.835 0.927 0.00 0.00 +0.044 C ATOM 33 C LIG 1 -7.004 -2.693 0.160 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -7.319 -3.771 -0.656 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -8.482 -4.414 -0.481 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -6.448 -4.187 -1.646 0.00 0.00 +0.038 A ATOM 37 C LIG 1 -5.244 -3.506 -1.826 0.00 0.00 +0.007 A ENDBRANCH 29 30 BRANCH 29 38 ATOM 38 C LIG 1 -2.355 -2.411 -0.623 0.00 0.00 +0.133 C BRANCH 38 39 ATOM 39 C LIG 1 -2.375 -2.416 0.883 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -3.137 -3.035 1.606 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -1.388 -1.662 1.416 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -1.486 -1.754 2.388 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 29 38 ENDBRANCH 5 29 TORSDOF 11