REMARK Name = BDB025975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.021 -1.217 0.035 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.520 0.090 -0.170 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.870 0.299 -0.231 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.795 -0.753 -0.084 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.270 -2.033 0.123 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.090 -3.083 0.284 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.101 -2.264 0.180 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.290 -2.066 -2.311 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.489 -2.283 -1.018 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.254 -1.875 0.195 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.532 -2.572 0.328 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.423 -2.000 1.429 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.104 -3.443 1.857 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.109 -1.178 1.309 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.372 -1.574 0.099 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.144 -1.502 -1.151 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.244 -0.508 -0.145 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.861 0.584 0.432 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.190 0.834 0.389 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.972 -0.041 -0.263 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.473 -1.133 -0.860 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 4.138 -1.340 -0.787 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.327 0.210 -0.344 0.00 0.00 -0.295 N ATOM 24 C LIG 1 8.235 -0.896 -0.661 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.304 -1.030 0.436 0.00 0.00 +0.179 C ATOM 26 O LIG 1 10.090 0.157 0.633 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.379 1.369 0.328 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.860 1.260 0.527 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.443 1.154 -0.299 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.410 0.875 -0.207 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.181 2.483 -0.537 0.00 0.00 +0.249 C ATOM 32 O LIG 1 -0.109 3.034 -0.728 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.397 3.320 -0.590 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -3.041 3.748 0.584 0.00 0.00 +0.070 A ATOM 35 C LIG 1 -4.198 4.535 0.455 0.00 0.00 +0.051 A ATOM 36 C LIG 1 -4.673 4.886 -0.806 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -5.776 5.637 -0.907 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -4.019 4.473 -1.962 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -2.872 3.688 -1.857 0.00 0.00 +0.016 A BRANCH 34 40 ATOM 40 C LIG 1 -2.518 3.374 1.944 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -1.200 3.647 2.117 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.675 2.046 2.202 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.164 4.018 2.957 0.00 0.00 -0.166 F ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6