REMARK Name = BDB026174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.068 -1.440 0.693 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.313 -0.423 0.068 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.995 -0.675 -0.355 0.00 0.00 +0.039 A ATOM 4 C LIG 1 1.602 -1.939 -0.178 0.00 0.00 +0.056 A ATOM 5 C LIG 1 0.830 -2.930 0.445 0.00 0.00 +0.136 A ATOM 6 F LIG 1 1.324 -4.156 0.672 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.480 -2.693 0.871 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -4.291 -1.207 4.427 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.106 -1.161 2.909 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.942 -2.224 2.287 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -6.268 -1.711 1.940 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.278 -2.820 1.105 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.416 -1.845 0.274 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.395 -1.145 1.099 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -2.595 -1.288 2.563 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.983 -2.178 -0.636 0.00 0.00 +0.165 A ATOM 17 N LIG 1 3.709 -1.096 -0.980 0.00 0.00 -0.213 NA ATOM 18 C LIG 1 4.971 -1.265 -1.410 0.00 0.00 +0.125 A ATOM 19 C LIG 1 5.501 -2.535 -1.523 0.00 0.00 +0.063 A ATOM 20 C LIG 1 4.693 -3.587 -1.157 0.00 0.00 +0.116 A ATOM 21 N LIG 1 3.439 -3.437 -0.708 0.00 0.00 -0.235 NA BRANCH 18 22 ATOM 22 N LIG 1 5.703 -0.143 -1.788 0.00 0.00 -0.311 N ATOM 23 C LIG 1 4.972 1.139 -1.766 0.00 0.00 +0.134 C ATOM 24 C LIG 1 5.900 2.261 -2.256 0.00 0.00 +0.178 C ATOM 25 O LIG 1 7.086 2.431 -1.461 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 7.425 1.268 -0.693 0.00 0.00 +0.178 C ATOM 27 C LIG 1 7.126 -0.056 -1.416 0.00 0.00 +0.134 C ENDBRANCH 18 22 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 -0.974 0.814 -0.085 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -1.926 0.775 0.277 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.486 1.982 -0.612 0.00 0.00 +0.250 C ATOM 31 O LIG 1 0.642 2.207 -1.030 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -1.496 3.078 -0.590 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -2.694 3.098 -1.423 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -3.539 4.145 -1.333 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -3.262 5.264 -0.398 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -4.033 6.209 -0.296 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -2.102 5.161 0.327 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -1.900 5.934 0.952 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -1.232 4.103 0.235 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -2.929 1.973 -2.382 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.244 0.825 -1.730 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.854 1.715 -3.163 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.967 2.224 -3.224 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6