REMARK Name = BDB046240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.102 -0.919 0.609 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -0.085 -0.281 -0.129 0.00 0.00 +0.124 A ATOM 3 C LIG 1 -0.365 0.205 -1.411 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -1.647 0.081 -1.954 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -2.661 -0.521 -1.216 0.00 0.00 +0.129 A ATOM 6 C LIG 1 -2.388 -1.040 0.050 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.856 -1.493 1.988 0.00 0.00 +0.038 C BRANCH 7 9 ATOM 8 C LIG 1 0.592 -3.493 1.348 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -0.698 -3.017 2.000 0.00 0.00 +0.001 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 O LIG 1 1.142 -0.218 0.476 0.00 0.00 -0.492 OA BRANCH 10 11 ATOM 11 C LIG 1 2.154 0.625 -0.074 0.00 0.00 +0.232 C BRANCH 11 12 ATOM 12 C LIG 1 3.053 -0.150 -1.037 0.00 0.00 +0.082 C BRANCH 12 13 ATOM 13 C LIG 1 3.816 -1.279 -0.343 0.00 0.00 +0.232 C BRANCH 13 14 ATOM 14 O LIG 1 4.671 -0.782 0.687 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 5.917 -0.330 0.359 0.00 0.00 +0.121 A ATOM 16 C LIG 1 6.486 -0.305 -0.911 0.00 0.00 +0.046 A ATOM 17 C LIG 1 7.782 0.196 -1.097 0.00 0.00 +0.013 A ATOM 18 C LIG 1 8.537 0.681 -0.018 0.00 0.00 -0.006 A ATOM 19 C LIG 1 7.953 0.651 1.255 0.00 0.00 +0.013 A ATOM 20 C LIG 1 6.660 0.150 1.439 0.00 0.00 +0.046 A BRANCH 18 21 ATOM 21 C LIG 1 9.890 1.217 -0.205 0.00 0.00 +0.084 A ATOM 22 C LIG 1 10.983 1.029 0.554 0.00 0.00 +0.208 A ATOM 23 N LIG 1 12.095 1.678 0.111 0.00 0.00 -0.287 N ATOM 24 H LIG 1 13.001 1.659 0.551 0.00 0.00 +0.172 HD ATOM 25 C LIG 1 11.931 2.424 -1.031 0.00 0.00 +0.291 A ATOM 26 O LIG 1 12.787 3.083 -1.596 0.00 0.00 -0.260 OA ATOM 27 S LIG 1 10.253 2.269 -1.555 0.00 0.00 -0.023 S BRANCH 22 28 ATOM 28 O LIG 1 11.075 0.272 1.678 0.00 0.00 -0.493 OA ATOM 29 H LIG 1 12.003 0.268 1.957 0.00 0.00 +0.294 HD ENDBRANCH 22 28 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 5 30 ATOM 30 O LIG 1 -3.891 -0.639 -1.819 0.00 0.00 -0.456 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.997 -0.299 -1.073 0.00 0.00 +0.128 A ATOM 32 C LIG 1 -5.074 0.878 -0.326 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -6.241 1.178 0.381 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -7.345 0.315 0.332 0.00 0.00 -0.047 A ATOM 35 C LIG 1 -7.262 -0.853 -0.440 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -6.095 -1.155 -1.145 0.00 0.00 +0.046 A BRANCH 34 37 ATOM 37 C LIG 1 -8.610 0.644 1.089 0.00 0.00 +0.038 C BRANCH 37 38 ATOM 38 C LIG 1 -9.775 1.097 0.187 0.00 0.00 -0.013 C ATOM 39 C LIG 1 -11.060 1.198 1.013 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -9.490 2.440 -0.489 0.00 0.00 +0.007 C ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 14