REMARK Name = BDB025847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.266 0.879 -0.644 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.769 -0.415 -0.363 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.609 -0.642 -0.266 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.532 0.408 -0.435 0.00 0.00 +0.021 A ATOM 5 C LIG 1 1.015 1.684 -0.708 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.842 2.729 -0.869 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.355 1.924 -0.811 0.00 0.00 +0.064 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 2.981 0.167 -0.326 0.00 0.00 +0.003 A ATOM 9 C LIG 1 3.534 -0.586 0.706 0.00 0.00 +0.121 A ATOM 10 N LIG 1 4.858 -0.846 0.863 0.00 0.00 -0.240 NA ATOM 11 C LIG 1 5.729 -0.338 -0.033 0.00 0.00 +0.121 A ATOM 12 C LIG 1 5.261 0.412 -1.111 0.00 0.00 +0.044 A ATOM 13 C LIG 1 3.894 0.667 -1.254 0.00 0.00 +0.013 A BRANCH 11 14 ATOM 14 N LIG 1 7.085 -0.615 0.110 0.00 0.00 -0.311 N ATOM 15 C LIG 1 8.051 0.478 -0.105 0.00 0.00 +0.134 C ATOM 16 C LIG 1 8.991 0.627 1.103 0.00 0.00 +0.178 C ATOM 17 O LIG 1 9.718 -0.569 1.417 0.00 0.00 -0.377 OA ATOM 18 C LIG 1 8.955 -1.768 1.202 0.00 0.00 +0.178 C ATOM 19 C LIG 1 7.434 -1.549 1.193 0.00 0.00 +0.134 C ENDBRANCH 11 14 ENDBRANCH 4 8 BRANCH 1 22 ATOM 20 C LIG 1 -3.968 3.085 -0.661 0.00 0.00 +0.075 C ATOM 21 C LIG 1 -3.235 2.035 0.215 0.00 0.00 +0.124 C ATOM 22 N LIG 1 -2.666 1.051 -0.746 0.00 0.00 -0.327 N ATOM 23 C LIG 1 -3.119 1.406 -2.106 0.00 0.00 +0.107 C ATOM 24 C LIG 1 -4.369 2.251 -1.880 0.00 0.00 +0.039 C BRANCH 20 26 ATOM 25 C LIG 1 -6.182 3.111 0.439 0.00 0.00 +0.104 C ATOM 26 N LIG 1 -5.016 3.878 0.004 0.00 0.00 -0.304 NA ATOM 27 C LIG 1 -5.444 5.003 -0.830 0.00 0.00 +0.104 C ENDBRANCH 20 26 ENDBRANCH 1 22 BRANCH 2 28 ATOM 28 N LIG 1 -1.751 -1.411 -0.185 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.692 -1.027 -0.276 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.574 -2.742 0.088 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.517 -3.350 0.190 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.865 -3.479 0.211 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.836 -3.257 1.278 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -4.966 -3.993 1.302 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.227 -5.016 0.258 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -6.259 -5.673 0.261 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.245 -5.164 -0.689 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -4.411 -5.877 -1.390 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -3.088 -4.425 -0.715 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -3.533 -2.245 2.339 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -4.413 -2.304 3.373 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.610 -0.982 1.849 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.299 -2.400 2.874 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7