REMARK Name = BDB031004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.341 -0.535 0.737 0.00 0.00 +0.216 A ATOM 2 N LIG 1 1.113 -0.016 0.687 0.00 0.00 -0.214 NA ATOM 3 C LIG 1 0.095 -0.760 1.176 0.00 0.00 +0.090 A ATOM 4 C LIG 1 0.262 -2.028 1.681 0.00 0.00 +0.099 A ATOM 5 C LIG 1 1.564 -2.472 1.681 0.00 0.00 +0.129 A ATOM 6 N LIG 1 2.604 -1.752 1.218 0.00 0.00 -0.222 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.199 -0.102 1.095 0.00 0.00 +0.026 A ATOM 8 C LIG 1 -1.863 0.440 -0.051 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -3.074 0.980 0.382 0.00 0.00 +0.074 A ATOM 10 C LIG 1 -4.018 1.567 -0.493 0.00 0.00 +0.130 A ATOM 11 C LIG 1 -3.658 1.670 -1.851 0.00 0.00 +0.079 A ATOM 12 C LIG 1 -2.438 1.139 -2.298 0.00 0.00 +0.021 A ATOM 13 N LIG 1 -3.101 0.841 1.757 0.00 0.00 -0.359 N ATOM 14 H LIG 1 -3.834 1.223 2.349 0.00 0.00 +0.165 HD ATOM 15 C LIG 1 -1.546 0.514 -1.419 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -1.981 0.188 2.194 0.00 0.00 +0.093 A BRANCH 10 17 ATOM 17 S LIG 1 -5.553 2.235 0.131 0.00 0.00 +0.003 S ATOM 18 O LIG 1 -5.883 3.400 -0.661 0.00 0.00 -0.169 OA ATOM 19 O LIG 1 -5.364 2.384 1.567 0.00 0.00 -0.169 OA BRANCH 17 20 ATOM 20 C LIG 1 -6.813 1.012 -0.089 0.00 0.00 +0.136 C ATOM 21 C LIG 1 -7.037 0.509 -1.504 0.00 0.00 +0.026 C ATOM 22 C LIG 1 -7.957 -0.686 -1.293 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -7.515 -1.302 0.035 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -6.597 -0.276 0.700 0.00 0.00 +0.026 C ENDBRANCH 17 20 ENDBRANCH 10 17 BRANCH 11 25 ATOM 25 C LIG 1 -4.497 2.269 -2.853 0.00 0.00 +0.101 C ATOM 26 N LIG 1 -5.160 2.681 -3.712 0.00 0.00 -0.191 NA ENDBRANCH 11 25 ENDBRANCH 3 7 BRANCH 4 27 ATOM 27 C LIG 1 -0.838 -2.883 2.190 0.00 0.00 +0.421 C ATOM 28 F LIG 1 -1.916 -2.943 1.362 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -0.457 -4.183 2.367 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -1.308 -2.484 3.404 0.00 0.00 -0.166 F ENDBRANCH 4 27 BRANCH 1 31 ATOM 31 N LIG 1 3.353 0.278 0.254 0.00 0.00 -0.309 N ATOM 32 H LIG 1 2.880 1.002 -0.277 0.00 0.00 +0.149 HD BRANCH 31 38 ATOM 33 C LIG 1 8.257 0.833 0.788 0.00 0.00 +0.027 C ATOM 34 C LIG 1 7.409 0.259 -0.361 0.00 0.00 +0.014 C ATOM 35 N LIG 1 6.845 -1.046 0.031 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 7.453 -1.505 0.709 0.00 0.00 +0.123 HD ATOM 37 C LIG 1 5.490 -0.940 0.583 0.00 0.00 +0.103 C ATOM 38 C LIG 1 4.454 -0.399 -0.441 0.00 0.00 +0.087 C ATOM 39 C LIG 1 5.115 0.605 -1.411 0.00 0.00 +0.025 C ATOM 40 C LIG 1 6.317 1.285 -0.756 0.00 0.00 +0.023 C ATOM 41 C LIG 1 8.335 -0.017 -1.559 0.00 0.00 +0.027 C ENDBRANCH 31 38 ENDBRANCH 1 31 TORSDOF 7