REMARK Name = BDB054383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.139 -0.077 -1.184 0.00 0.00 +0.130 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.273 -0.330 -1.616 0.00 0.00 +0.061 A ATOM 3 N LIG 1 1.494 -0.800 -2.845 0.00 0.00 -0.214 NA ATOM 4 S LIG 1 3.123 -0.985 -3.070 0.00 0.00 +0.012 S ATOM 5 C LIG 1 3.598 -0.430 -1.519 0.00 0.00 +0.040 A ATOM 6 C LIG 1 2.449 -0.084 -0.830 0.00 0.00 +0.042 A BRANCH 5 7 ATOM 7 C LIG 1 5.004 -0.347 -1.116 0.00 0.00 -0.010 A ATOM 8 C LIG 1 5.457 0.760 -0.384 0.00 0.00 +0.009 A ATOM 9 C LIG 1 6.793 0.857 0.021 0.00 0.00 +0.013 A ATOM 10 C LIG 1 7.707 -0.159 -0.288 0.00 0.00 +0.055 A ATOM 11 C LIG 1 7.258 -1.267 -1.020 0.00 0.00 +0.013 A ATOM 12 C LIG 1 5.922 -1.361 -1.426 0.00 0.00 +0.009 A BRANCH 10 13 ATOM 13 C LIG 1 9.155 -0.060 0.128 0.00 0.00 +0.417 C ATOM 14 F LIG 1 9.650 -1.238 0.599 0.00 0.00 -0.166 F ATOM 15 F LIG 1 9.966 0.302 -0.903 0.00 0.00 -0.166 F ATOM 16 F LIG 1 9.371 0.855 1.115 0.00 0.00 -0.166 F ENDBRANCH 10 13 ENDBRANCH 5 7 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 S LIG 1 -0.633 -1.208 0.163 0.00 0.00 -0.119 S BRANCH 17 23 ATOM 18 C LIG 1 -4.324 1.435 2.834 0.00 0.00 +0.047 C ATOM 19 C LIG 1 -3.982 0.564 1.654 0.00 0.00 -0.008 A ATOM 20 C LIG 1 -4.969 0.199 0.721 0.00 0.00 +0.124 A ATOM 21 C LIG 1 -4.621 -0.597 -0.373 0.00 0.00 +0.047 A ATOM 22 C LIG 1 -3.301 -1.028 -0.542 0.00 0.00 +0.018 A ATOM 23 C LIG 1 -2.315 -0.663 0.375 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -2.659 0.127 1.473 0.00 0.00 +0.021 A BRANCH 20 25 ATOM 25 O LIG 1 -6.224 0.684 0.970 0.00 0.00 -0.481 OA BRANCH 25 26 ATOM 26 C LIG 1 -7.294 0.190 0.179 0.00 0.00 +0.349 C BRANCH 26 27 ATOM 27 C LIG 1 -8.630 0.733 0.678 0.00 0.00 +0.343 C ATOM 28 O LIG 1 -8.785 1.501 1.615 0.00 0.00 -0.247 OA BRANCH 27 29 ATOM 29 O LIG 1 -9.686 0.269 -0.041 0.00 0.00 -0.478 OA ATOM 30 H LIG 1 -9.454 -0.331 -0.773 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 17 23 ENDBRANCH 1 17 TORSDOF 9