REMARK Name = BDB061615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.382 1.567 2.021 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -2.161 0.347 1.173 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -2.976 0.037 0.070 0.00 0.00 +0.137 A ATOM 4 C LIG 1 -2.659 -1.046 -0.766 0.00 0.00 +0.097 A ATOM 5 C LIG 1 -1.590 -1.890 -0.406 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -0.827 -1.651 0.743 0.00 0.00 -0.025 A ATOM 7 C LIG 1 -1.110 -0.519 1.514 0.00 0.00 +0.012 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -3.413 -1.317 -2.042 0.00 0.00 +0.421 C ATOM 9 F LIG 1 -2.883 -2.349 -2.767 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -4.708 -1.679 -1.817 0.00 0.00 -0.166 F ATOM 11 F LIG 1 -3.439 -0.260 -2.896 0.00 0.00 -0.166 F ENDBRANCH 4 8 BRANCH 3 12 ATOM 12 O LIG 1 -4.008 0.875 -0.252 0.00 0.00 -0.474 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.324 0.592 0.292 0.00 0.00 +0.200 C ATOM 14 C LIG 1 -5.442 -0.650 1.194 0.00 0.00 +0.067 C ATOM 15 C LIG 1 -5.761 1.839 1.074 0.00 0.00 +0.067 C BRANCH 13 16 ATOM 16 C LIG 1 -6.291 0.489 -0.902 0.00 0.00 +0.348 C ATOM 17 O LIG 1 -6.082 0.841 -2.053 0.00 0.00 -0.247 OA BRANCH 16 18 ATOM 18 O LIG 1 -7.508 -0.004 -0.583 0.00 0.00 -0.478 OA ATOM 19 H LIG 1 -7.982 -0.003 -1.442 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 3 12 BRANCH 6 20 ATOM 20 C LIG 1 0.331 -2.554 1.098 0.00 0.00 +0.184 C BRANCH 20 21 ATOM 21 N LIG 1 1.547 -2.154 0.432 0.00 0.00 -0.208 N ATOM 22 C LIG 1 2.469 -1.216 0.915 0.00 0.00 +0.351 A ATOM 23 O LIG 1 2.418 -0.686 2.015 0.00 0.00 -0.244 OA ATOM 24 N LIG 1 3.384 -1.046 -0.112 0.00 0.00 -0.250 N ATOM 25 C LIG 1 2.932 -1.847 -1.105 0.00 0.00 +0.230 A ATOM 26 N LIG 1 1.854 -2.520 -0.853 0.00 0.00 -0.157 NA BRANCH 24 27 ATOM 27 C LIG 1 4.525 -0.207 -0.133 0.00 0.00 +0.053 A ATOM 28 C LIG 1 5.353 -0.128 -1.265 0.00 0.00 +0.030 A ATOM 29 C LIG 1 6.487 0.701 -1.294 0.00 0.00 +0.048 A ATOM 30 C LIG 1 6.823 1.474 -0.187 0.00 0.00 +0.130 A ATOM 31 C LIG 1 6.012 1.405 0.944 0.00 0.00 +0.048 A ATOM 32 C LIG 1 4.880 0.578 0.971 0.00 0.00 +0.030 A BRANCH 30 33 ATOM 33 O LIG 1 7.888 2.318 -0.073 0.00 0.00 -0.406 OA BRANCH 33 34 ATOM 34 C LIG 1 8.760 2.438 -1.183 0.00 0.00 +0.575 C ATOM 35 F LIG 1 8.106 2.909 -2.267 0.00 0.00 -0.133 F ATOM 36 F LIG 1 9.332 1.253 -1.483 0.00 0.00 -0.133 F ATOM 37 F LIG 1 9.742 3.313 -0.873 0.00 0.00 -0.133 F ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 10