REMARK Name = BDB045154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.359 0.825 -1.164 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.596 -0.059 -0.638 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.170 -1.211 0.029 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.196 -1.472 0.200 0.00 0.00 +0.049 A ATOM 5 C LIG 1 2.148 -0.593 -0.311 0.00 0.00 +0.122 A ATOM 6 C LIG 1 1.724 0.548 -0.997 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.053 3.298 -1.455 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -0.044 2.030 -1.904 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -0.412 4.340 -2.403 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -1.046 4.165 -3.429 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.044 5.577 -2.031 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -0.406 6.144 -2.744 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 0.594 3.724 -0.111 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 -0.467 4.275 0.853 0.00 0.00 +0.005 C BRANCH 14 16 ATOM 15 C LIG 1 -2.491 3.794 2.277 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -1.525 3.241 1.242 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 -1.914 0.238 -0.870 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.853 -0.139 0.142 0.00 0.00 +0.264 C BRANCH 18 19 ATOM 19 C LIG 1 -3.558 -1.440 -0.170 0.00 0.00 -0.010 A ATOM 20 C LIG 1 -3.810 -1.833 -1.492 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -4.486 -3.025 -1.764 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -4.930 -3.848 -0.719 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -4.701 -3.442 0.604 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -4.024 -2.250 0.875 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 -5.679 -5.124 -1.010 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -5.469 -6.091 -0.072 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -7.027 -4.935 -1.054 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -5.341 -5.687 -2.203 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 5 29 ATOM 29 O LIG 1 3.505 -0.729 -0.217 0.00 0.00 -0.487 OA BRANCH 29 30 ATOM 30 C LIG 1 4.001 -1.892 0.446 0.00 0.00 +0.266 C BRANCH 30 31 ATOM 31 C LIG 1 5.505 -1.847 0.476 0.00 0.00 +0.008 A ATOM 32 C LIG 1 6.255 -2.998 0.253 0.00 0.00 +0.117 A ATOM 33 N LIG 1 7.606 -3.049 0.303 0.00 0.00 -0.263 NA ATOM 34 C LIG 1 8.246 -1.896 0.592 0.00 0.00 +0.111 A ATOM 35 C LIG 1 7.598 -0.698 0.841 0.00 0.00 +0.020 A ATOM 36 C LIG 1 6.207 -0.678 0.787 0.00 0.00 +0.010 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 13