REMARK Name = BDB030355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.857 -1.004 2.344 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.662 0.087 3.192 0.00 0.00 +0.164 A ATOM 3 F LIG 1 1.506 0.282 4.217 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -0.394 0.979 3.001 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -0.536 1.977 3.888 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -1.310 0.824 1.949 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.116 -0.283 1.089 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -0.071 -1.201 1.309 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.042 -0.509 -0.058 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -1.460 -0.998 -1.214 0.00 0.00 -0.190 N ATOM 11 H LIG 1 -0.472 -0.802 -1.406 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -3.232 -0.237 0.077 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -2.300 -0.868 -2.352 0.00 0.00 -0.277 OA BRANCH 13 14 ATOM 14 C LIG 1 -2.710 -2.172 -2.757 0.00 0.00 +0.218 C BRANCH 14 15 ATOM 15 C LIG 1 -3.714 -2.048 -3.897 0.00 0.00 +0.186 C BRANCH 15 16 ATOM 16 O LIG 1 -4.053 -3.328 -4.422 0.00 0.00 -0.393 OA ATOM 17 H LIG 1 -3.276 -3.653 -4.907 0.00 0.00 +0.209 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 18 ATOM 18 N LIG 1 -2.353 1.742 1.700 0.00 0.00 -0.309 N ATOM 19 H LIG 1 -3.149 1.327 1.194 0.00 0.00 +0.152 HD BRANCH 18 20 ATOM 20 C LIG 1 -2.476 3.135 1.858 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -3.759 3.709 1.849 0.00 0.00 +0.145 A ATOM 22 F LIG 1 -4.831 2.922 1.663 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.965 5.076 2.021 0.00 0.00 +0.054 A ATOM 24 C LIG 1 -2.865 5.905 2.215 0.00 0.00 +0.016 A ATOM 25 I LIG 1 -3.139 7.950 2.462 0.00 0.00 -0.044 I ATOM 26 C LIG 1 -1.578 5.368 2.238 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -1.389 3.990 2.065 0.00 0.00 +0.027 A ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 1 28 ATOM 28 C LIG 1 2.027 -1.938 2.583 0.00 0.00 +0.076 C BRANCH 28 32 ATOM 29 C LIG 1 3.410 -2.307 -0.917 0.00 0.00 +0.175 A ATOM 30 C LIG 1 3.061 -1.722 0.293 0.00 0.00 +0.168 A ATOM 31 F LIG 1 3.075 -0.389 0.448 0.00 0.00 -0.202 F ATOM 32 C LIG 1 2.610 -2.542 1.328 0.00 0.00 -0.003 A ATOM 33 C LIG 1 2.656 -3.928 1.137 0.00 0.00 +0.026 A ATOM 34 C LIG 1 3.103 -4.419 -0.084 0.00 0.00 +0.113 A ATOM 35 N LIG 1 3.471 -3.637 -1.124 0.00 0.00 -0.236 NA BRANCH 29 36 ATOM 36 N LIG 1 3.723 -1.581 -2.093 0.00 0.00 -0.187 N ATOM 37 H LIG 1 3.907 -2.258 -2.835 0.00 0.00 +0.176 HD BRANCH 36 38 ATOM 38 S LIG 1 2.540 -0.515 -2.612 0.00 0.00 +0.110 S ATOM 39 O LIG 1 2.659 -0.425 -4.046 0.00 0.00 -0.138 OA ATOM 40 O LIG 1 1.280 -0.815 -1.967 0.00 0.00 -0.138 OA BRANCH 38 42 ATOM 41 C LIG 1 4.378 1.433 -2.436 0.00 0.00 +0.129 C ATOM 42 N LIG 1 3.107 0.903 -1.940 0.00 0.00 -0.180 NA ATOM 43 H LIG 1 3.012 0.901 -0.923 0.00 0.00 +0.149 HD ENDBRANCH 38 42 ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 12