REMARK Name = BDB026985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.772 -0.890 -0.221 0.00 0.00 +0.186 C ATOM 2 O LIG 1 0.570 -1.989 0.298 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.365 0.020 -0.462 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -1.764 -0.281 -0.309 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.486 0.865 -0.642 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -3.887 0.921 -0.611 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -4.591 -0.230 -0.220 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -3.888 -1.388 0.125 0.00 0.00 +0.009 A ATOM 9 N LIG 1 -1.572 1.837 -0.970 0.00 0.00 -0.360 N ATOM 10 H LIG 1 -1.811 2.782 -1.238 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 -2.487 -1.427 0.081 0.00 0.00 +0.011 A ATOM 12 C LIG 1 -0.299 1.343 -0.868 0.00 0.00 +0.095 A BRANCH 7 13 ATOM 13 C LIG 1 -6.043 -0.223 -0.161 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -6.872 0.439 -1.043 0.00 0.00 +0.117 A ATOM 15 N LIG 1 -8.150 0.157 -0.654 0.00 0.00 -0.269 N ATOM 16 N LIG 1 -8.217 -0.639 0.433 0.00 0.00 -0.179 NA ATOM 17 C LIG 1 -6.933 -0.875 0.724 0.00 0.00 +0.142 A BRANCH 15 18 ATOM 18 C LIG 1 -9.377 0.611 -1.288 0.00 0.00 +0.171 C BRANCH 18 19 ATOM 19 C LIG 1 -10.297 1.322 -0.300 0.00 0.00 +0.179 C BRANCH 19 20 ATOM 20 O LIG 1 -10.911 0.398 0.596 0.00 0.00 -0.393 OA ATOM 21 H LIG 1 -10.181 -0.152 0.960 0.00 0.00 +0.209 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 7 13 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 2.201 -0.406 -0.613 0.00 0.00 +0.156 C BRANCH 22 23 ATOM 23 C LIG 1 3.216 -1.467 -1.032 0.00 0.00 -0.023 A ATOM 24 C LIG 1 4.137 -1.151 -2.053 0.00 0.00 +0.005 A ATOM 25 C LIG 1 5.106 -2.068 -2.465 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.180 -3.318 -1.859 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.290 -3.647 -0.841 0.00 0.00 +0.000 A ATOM 28 C LIG 1 3.320 -2.729 -0.429 0.00 0.00 +0.005 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 N LIG 1 2.747 0.558 0.372 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 3.635 0.919 0.024 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 2.922 0.054 1.739 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 4.341 -0.428 2.102 0.00 0.00 +0.050 C BRANCH 32 36 ATOM 33 C LIG 1 7.471 2.457 1.355 0.00 0.00 +0.052 A ATOM 34 C LIG 1 7.405 1.280 0.604 0.00 0.00 +0.019 A ATOM 35 C LIG 1 6.394 0.348 0.850 0.00 0.00 +0.005 A ATOM 36 C LIG 1 5.436 0.584 1.846 0.00 0.00 -0.046 A ATOM 37 C LIG 1 5.509 1.765 2.596 0.00 0.00 +0.005 A ATOM 38 C LIG 1 6.521 2.697 2.352 0.00 0.00 +0.019 A BRANCH 33 40 ATOM 39 N LIG 1 9.350 4.189 0.909 0.00 0.00 -0.191 NA ATOM 40 C LIG 1 8.510 3.413 1.107 0.00 0.00 +0.099 C ENDBRANCH 33 40 ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 12