REMARK Name = BDB026532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.151 -1.493 0.666 0.00 0.00 +0.076 C ATOM 2 C LIG 1 1.289 -0.973 1.580 0.00 0.00 +0.037 C ATOM 3 C LIG 1 2.508 -0.385 0.841 0.00 0.00 +0.055 C ATOM 4 C LIG 1 3.427 -1.471 0.263 0.00 0.00 +0.024 C ATOM 5 N LIG 1 2.055 0.647 -0.110 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 1.093 0.129 -1.089 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -0.157 -0.422 -0.400 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.561 -2.840 0.088 0.00 0.00 +0.311 C ATOM 9 O LIG 1 0.912 -3.812 0.742 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 0.493 -2.937 -1.250 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 0.769 -3.857 -1.444 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 -1.093 -1.762 1.560 0.00 0.00 +0.073 C BRANCH 12 18 ATOM 13 C LIG 1 -4.135 -1.970 -0.530 0.00 0.00 +0.160 A ATOM 14 C LIG 1 -4.454 -3.331 -0.483 0.00 0.00 +0.163 A ATOM 15 F LIG 1 -5.520 -3.799 -1.153 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -3.663 -4.213 0.239 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -2.556 -3.718 0.916 0.00 0.00 +0.026 A ATOM 18 C LIG 1 -2.287 -2.354 0.846 0.00 0.00 +0.045 A ATOM 19 N LIG 1 -3.064 -1.491 0.145 0.00 0.00 -0.234 NA BRANCH 13 20 ATOM 20 N LIG 1 -4.992 -1.112 -1.267 0.00 0.00 -0.282 N ATOM 21 H LIG 1 -5.551 -1.647 -1.926 0.00 0.00 +0.155 HD BRANCH 20 27 ATOM 22 C LIG 1 -3.970 3.775 -1.038 0.00 0.00 +0.067 C ATOM 23 C LIG 1 -4.489 2.422 -1.345 0.00 0.00 +0.062 A ATOM 24 N LIG 1 -5.414 2.252 -2.297 0.00 0.00 -0.178 NA ATOM 25 N LIG 1 -5.636 0.926 -2.289 0.00 0.00 -0.264 N ATOM 26 H LIG 1 -6.321 0.555 -2.933 0.00 0.00 +0.190 HD ATOM 27 C LIG 1 -4.878 0.233 -1.381 0.00 0.00 +0.120 A ATOM 28 C LIG 1 -4.126 1.194 -0.744 0.00 0.00 +0.068 A ENDBRANCH 20 27 ENDBRANCH 13 20 ENDBRANCH 12 18 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 3.148 1.362 -0.794 0.00 0.00 +0.122 C BRANCH 29 30 ATOM 30 C LIG 1 4.002 2.192 0.136 0.00 0.00 +0.003 A ATOM 31 C LIG 1 5.393 2.047 0.146 0.00 0.00 +0.146 A ATOM 32 F LIG 1 5.965 1.149 -0.671 0.00 0.00 -0.204 F ATOM 33 C LIG 1 6.187 2.823 0.992 0.00 0.00 +0.076 A ATOM 34 CL LIG 1 7.899 2.634 1.004 0.00 0.00 -0.081 Cl ATOM 35 C LIG 1 5.598 3.762 1.837 0.00 0.00 +0.023 A ATOM 36 C LIG 1 4.212 3.926 1.833 0.00 0.00 +0.002 A ATOM 37 C LIG 1 3.420 3.148 0.985 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 8