REMARK Name = BDB002080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.417 -0.125 -0.046 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -0.861 -0.931 1.194 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.345 -1.272 0.912 0.00 0.00 +0.048 C ATOM 4 C LIG 1 -2.469 -2.579 0.098 0.00 0.00 +0.019 C ATOM 5 C LIG 1 -3.116 -1.462 2.224 0.00 0.00 +0.019 C ATOM 6 C LIG 1 -2.759 -0.009 0.110 0.00 0.00 +0.181 C ATOM 7 O LIG 1 -2.756 1.121 0.988 0.00 0.00 -0.344 OA ATOM 8 C LIG 1 -3.880 1.998 0.987 0.00 0.00 +0.129 C ATOM 9 C LIG 1 -5.175 1.180 1.060 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -6.424 2.046 1.237 0.00 0.00 +0.013 C ATOM 11 C LIG 1 -5.316 0.250 -0.147 0.00 0.00 +0.125 C ATOM 12 C LIG 1 -3.991 -0.116 -0.799 0.00 0.00 +0.097 C ATOM 13 O LIG 1 -1.637 0.153 -0.784 0.00 0.00 -0.340 OA ENDROOT BRANCH 11 14 ATOM 14 O LIG 1 -5.998 -0.936 0.262 0.00 0.00 -0.391 OA ATOM 15 H LIG 1 -6.275 -1.410 -0.542 0.00 0.00 +0.210 HD ENDBRANCH 11 14 BRANCH 8 16 ATOM 16 C LIG 1 -3.803 3.049 -0.128 0.00 0.00 +0.060 C BRANCH 16 17 ATOM 17 C LIG 1 -2.437 3.720 -0.200 0.00 0.00 +0.158 C BRANCH 17 18 ATOM 18 O LIG 1 -2.494 4.756 -1.175 0.00 0.00 -0.395 OA ATOM 19 H LIG 1 -1.590 5.106 -1.263 0.00 0.00 +0.209 HD ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 8 16 BRANCH 2 20 ATOM 20 O LIG 1 -0.081 -2.088 1.438 0.00 0.00 -0.280 OA BRANCH 20 21 ATOM 21 P LIG 1 0.594 -2.256 2.877 0.00 0.00 +0.473 P ATOM 22 O LIG 1 1.202 -1.040 3.478 0.00 0.00 -0.228 OA BRANCH 21 23 ATOM 23 O LIG 1 1.671 -3.416 2.675 0.00 0.00 -0.303 OA ATOM 24 H LIG 1 2.427 -3.267 3.275 0.00 0.00 +0.222 HD ENDBRANCH 21 23 BRANCH 21 25 ATOM 25 O LIG 1 -0.485 -3.012 3.768 0.00 0.00 -0.303 OA ATOM 26 H LIG 1 -0.701 -3.886 3.397 0.00 0.00 +0.222 HD ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 2 20 BRANCH 1 27 ATOM 27 C LIG 1 0.623 -0.762 -0.997 0.00 0.00 +0.152 C BRANCH 27 29 ATOM 28 C LIG 1 0.060 -0.466 -3.305 0.00 0.00 +0.194 C ATOM 29 O LIG 1 0.756 0.061 -2.180 0.00 0.00 -0.377 OA ENDBRANCH 27 29 BRANCH 27 30 ATOM 30 C LIG 1 2.053 -0.897 -0.424 0.00 0.00 +0.066 C BRANCH 30 31 ATOM 31 C LIG 1 2.745 0.432 -0.050 0.00 0.00 +0.122 C BRANCH 31 32 ATOM 32 O LIG 1 2.831 1.308 -1.172 0.00 0.00 -0.391 OA ATOM 33 H LIG 1 2.042 1.149 -1.735 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 4.171 0.272 0.541 0.00 0.00 +0.043 C ATOM 35 C LIG 1 4.086 -0.245 1.988 0.00 0.00 +0.013 C BRANCH 34 36 ATOM 36 C LIG 1 5.145 -0.616 -0.285 0.00 0.00 +0.125 C BRANCH 36 37 ATOM 37 O LIG 1 6.401 -0.650 0.412 0.00 0.00 -0.391 OA ATOM 38 H LIG 1 6.933 -1.369 0.030 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 5.390 -0.197 -1.755 0.00 0.00 +0.040 C ATOM 40 C LIG 1 6.258 -1.238 -2.483 0.00 0.00 +0.012 C BRANCH 39 41 ATOM 41 C LIG 1 6.028 1.194 -1.871 0.00 0.00 +0.161 C BRANCH 41 42 ATOM 42 O LIG 1 6.222 1.530 -3.244 0.00 0.00 -0.395 OA ATOM 43 H LIG 1 6.486 2.466 -3.264 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 19