REMARK Name = BDB004722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.438 -0.261 0.537 0.00 0.00 +0.130 A ATOM 2 C LIG 1 -1.563 0.432 0.043 0.00 0.00 +0.044 A ATOM 3 C LIG 1 -2.360 1.101 0.989 0.00 0.00 +0.088 A ATOM 4 C LIG 1 -3.494 1.788 0.509 0.00 0.00 +0.066 A ATOM 5 C LIG 1 -3.819 1.815 -0.864 0.00 0.00 +0.060 A ATOM 6 C LIG 1 -3.019 1.167 -1.789 0.00 0.00 +0.122 A ATOM 7 N LIG 1 -2.031 1.073 2.300 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 -0.932 0.399 2.657 0.00 0.00 +0.223 A ATOM 9 C LIG 1 -1.899 0.484 -1.332 0.00 0.00 +0.059 A ATOM 10 N LIG 1 -0.129 -0.278 1.841 0.00 0.00 -0.220 NA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -4.436 2.535 1.403 0.00 0.00 +0.244 C ATOM 12 O LIG 1 -5.428 3.102 0.957 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -4.172 2.578 2.739 0.00 0.00 -0.325 N ATOM 14 H LIG 1 -4.796 3.087 3.348 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -3.352 2.118 3.124 0.00 0.00 +0.145 HD ENDBRANCH 4 11 BRANCH 1 16 ATOM 16 N LIG 1 0.386 -0.967 -0.369 0.00 0.00 -0.320 N ATOM 17 H LIG 1 -0.197 -1.663 -0.826 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 1.619 -1.567 0.183 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 C LIG 1 2.675 -0.492 0.416 0.00 0.00 -0.023 A ATOM 20 C LIG 1 3.377 -0.453 1.630 0.00 0.00 +0.043 A ATOM 21 C LIG 1 4.344 0.522 1.847 0.00 0.00 +0.124 A ATOM 22 F LIG 1 5.003 0.548 3.013 0.00 0.00 -0.205 F ATOM 23 C LIG 1 4.639 1.471 0.875 0.00 0.00 +0.038 A ATOM 24 C LIG 1 3.952 1.447 -0.337 0.00 0.00 +0.003 A ATOM 25 C LIG 1 2.977 0.471 -0.565 0.00 0.00 +0.005 A ENDBRANCH 18 19 BRANCH 18 26 ATOM 26 C LIG 1 2.143 -2.653 -0.820 0.00 0.00 +0.107 C BRANCH 26 28 ATOM 27 C LIG 1 2.984 -4.374 0.688 0.00 0.00 +0.101 C ATOM 28 N LIG 1 3.304 -3.456 -0.396 0.00 0.00 -0.317 NA ATOM 29 H LIG 1 3.642 -3.992 -1.195 0.00 0.00 +0.122 HD ENDBRANCH 26 28 ENDBRANCH 18 26 ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 6 30 ATOM 30 O LIG 1 -3.214 1.120 -3.139 0.00 0.00 -0.495 OA ATOM 31 C LIG 1 -4.331 1.838 -3.655 0.00 0.00 +0.277 C ENDBRANCH 6 30 TORSDOF 7