REMARK Name = BDB026368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.470 -3.490 -0.324 0.00 0.00 -0.274 OA ATOM 2 C LIG 1 1.193 -2.313 -0.087 0.00 0.00 +0.233 C ATOM 3 N LIG 1 -0.098 -1.887 0.097 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -1.269 -2.725 0.373 0.00 0.00 +0.119 C ATOM 5 C LIG 1 -1.919 -1.454 0.834 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -2.746 -1.455 2.074 0.00 0.00 +0.116 C ATOM 7 N LIG 1 -3.907 -1.390 1.203 0.00 0.00 -0.328 N ATOM 8 C LIG 1 -3.103 -0.937 0.084 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.624 -0.709 0.785 0.00 0.00 +0.119 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -5.225 -0.970 1.544 0.00 0.00 +0.053 A ATOM 11 C LIG 1 -6.064 -0.231 0.641 0.00 0.00 +0.029 A ATOM 12 C LIG 1 -7.306 0.193 1.106 0.00 0.00 +0.110 A ATOM 13 S LIG 1 -8.194 1.100 -0.029 0.00 0.00 -0.073 S ATOM 14 C LIG 1 -6.981 0.932 -1.214 0.00 0.00 +0.001 A ATOM 15 N LIG 1 -7.838 -0.039 2.317 0.00 0.00 -0.247 NA ATOM 16 C LIG 1 -7.070 -0.800 3.109 0.00 0.00 +0.126 A ATOM 17 C LIG 1 -5.915 0.197 -0.731 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -5.809 -1.301 2.795 0.00 0.00 +0.094 A BRANCH 18 19 ATOM 19 C LIG 1 -5.174 -2.189 3.824 0.00 0.00 +0.421 C ATOM 20 F LIG 1 -6.037 -2.573 4.812 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -4.686 -3.356 3.319 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -4.141 -1.588 4.479 0.00 0.00 -0.166 F ENDBRANCH 18 19 BRANCH 14 23 ATOM 23 C LIG 1 -7.158 1.535 -2.579 0.00 0.00 +0.155 C BRANCH 23 24 ATOM 24 C LIG 1 -6.323 2.785 -2.788 0.00 0.00 +0.394 C ATOM 25 F LIG 1 -6.642 3.764 -1.916 0.00 0.00 -0.170 F ATOM 26 F LIG 1 -5.000 2.528 -2.663 0.00 0.00 -0.170 F ATOM 27 F LIG 1 -6.517 3.275 -4.035 0.00 0.00 -0.170 F ENDBRANCH 23 24 ENDBRANCH 14 23 ENDBRANCH 7 10 BRANCH 2 28 ATOM 28 C LIG 1 2.274 -1.218 -0.008 0.00 0.00 +0.144 C ATOM 29 C LIG 1 2.240 -0.281 -1.226 0.00 0.00 +0.019 C ATOM 30 C LIG 1 3.134 0.939 -0.931 0.00 0.00 +0.038 C ATOM 31 C LIG 1 4.551 0.325 -0.905 0.00 0.00 +0.136 C ATOM 32 C LIG 1 4.267 -1.161 -1.257 0.00 0.00 +0.083 C ATOM 33 C LIG 1 3.096 -1.051 -2.225 0.00 0.00 +0.027 C ATOM 34 N LIG 1 3.645 -1.821 -0.082 0.00 0.00 -0.300 NA ATOM 35 H LIG 1 3.512 -2.818 -0.298 0.00 0.00 +0.123 HD BRANCH 31 36 ATOM 36 O LIG 1 5.342 0.963 -1.910 0.00 0.00 -0.370 OA BRANCH 36 37 ATOM 37 C LIG 1 6.745 0.758 -1.731 0.00 0.00 +0.195 C BRANCH 37 38 ATOM 38 C LIG 1 7.321 1.736 -0.736 0.00 0.00 -0.022 A ATOM 39 C LIG 1 8.162 1.293 0.294 0.00 0.00 +0.006 A ATOM 40 C LIG 1 8.707 2.202 1.203 0.00 0.00 +0.000 A ATOM 41 C LIG 1 8.421 3.562 1.088 0.00 0.00 +0.000 A ATOM 42 C LIG 1 7.591 4.014 0.065 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.046 3.107 -0.844 0.00 0.00 +0.006 A ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 2 28 TORSDOF 8