REMARK Name = BDB001262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.042 -0.143 1.166 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.448 0.558 0.021 0.00 0.00 +0.135 A ATOM 3 C LIG 1 1.578 0.153 -0.700 0.00 0.00 +0.053 A ATOM 4 C LIG 1 2.352 -0.931 -0.261 0.00 0.00 -0.007 A ATOM 5 C LIG 1 1.976 -1.600 0.912 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.829 -1.213 1.615 0.00 0.00 +0.019 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 -1.409 0.327 2.107 0.00 0.00 -0.086 S BRANCH 7 12 ATOM 8 C LIG 1 -4.834 -2.279 -1.131 0.00 0.00 +0.048 C ATOM 9 C LIG 1 -4.080 -2.176 0.179 0.00 0.00 -0.005 A ATOM 10 C LIG 1 -3.284 -1.032 0.467 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -3.217 0.111 -0.524 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -2.533 -1.001 1.665 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -2.660 -2.044 2.594 0.00 0.00 +0.019 A ATOM 14 C LIG 1 -3.498 -3.130 2.343 0.00 0.00 +0.047 A ATOM 15 C LIG 1 -4.215 -3.199 1.146 0.00 0.00 +0.125 A BRANCH 15 16 ATOM 16 O LIG 1 -5.057 -4.233 0.822 0.00 0.00 -0.481 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.527 -5.044 1.903 0.00 0.00 +0.349 C BRANCH 17 18 ATOM 18 C LIG 1 -6.628 -5.954 1.381 0.00 0.00 +0.343 C ATOM 19 O LIG 1 -7.245 -6.747 2.077 0.00 0.00 -0.247 OA BRANCH 18 20 ATOM 20 O LIG 1 -6.863 -5.809 0.051 0.00 0.00 -0.478 OA ATOM 21 H LIG 1 -6.266 -5.115 -0.310 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 O LIG 1 -0.315 1.598 -0.447 0.00 0.00 -0.490 OA BRANCH 22 23 ATOM 23 C LIG 1 0.376 2.856 -0.439 0.00 0.00 +0.244 C BRANCH 23 24 ATOM 24 C LIG 1 -0.325 3.833 0.527 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 N LIG 1 -1.712 4.167 0.146 0.00 0.00 -0.295 NA ATOM 26 C LIG 1 -2.462 4.673 1.317 0.00 0.00 +0.112 C ATOM 27 C LIG 1 -3.677 5.512 0.899 0.00 0.00 +0.175 C ATOM 28 O LIG 1 -3.309 6.701 0.186 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 -2.083 6.559 -0.545 0.00 0.00 +0.175 C ATOM 30 C LIG 1 -1.800 5.112 -0.985 0.00 0.00 +0.112 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 2 22 BRANCH 4 31 ATOM 31 C LIG 1 3.593 -1.345 -1.012 0.00 0.00 +0.264 C BRANCH 31 32 ATOM 32 O LIG 1 4.707 -0.707 -0.394 0.00 0.00 -0.487 OA BRANCH 32 33 ATOM 33 C LIG 1 5.945 -0.967 -0.911 0.00 0.00 +0.121 A ATOM 34 C LIG 1 6.220 -1.756 -2.028 0.00 0.00 +0.046 A ATOM 35 C LIG 1 7.544 -1.937 -2.448 0.00 0.00 +0.016 A ATOM 36 C LIG 1 8.607 -1.337 -1.757 0.00 0.00 +0.055 A ATOM 37 C LIG 1 8.320 -0.543 -0.639 0.00 0.00 +0.016 A ATOM 38 C LIG 1 7.001 -0.367 -0.218 0.00 0.00 +0.046 A BRANCH 36 39 ATOM 39 C LIG 1 10.035 -1.514 -2.209 0.00 0.00 +0.417 C ATOM 40 F LIG 1 10.568 -0.364 -2.707 0.00 0.00 -0.166 F ATOM 41 F LIG 1 10.860 -1.899 -1.197 0.00 0.00 -0.166 F ATOM 42 F LIG 1 10.184 -2.450 -3.189 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 14