REMARK Name = BDB029331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.190 -1.047 -1.496 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.434 0.094 -2.298 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.459 1.093 -2.490 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.229 0.913 -1.866 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.015 1.783 -1.875 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.936 1.053 -1.046 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.381 -0.136 -0.564 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.837 -1.007 0.155 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.987 -0.214 -1.092 0.00 0.00 +0.043 A ATOM 10 C LIG 1 1.933 -1.203 -0.894 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.247 1.544 -0.793 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.163 0.831 -0.003 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.476 1.287 0.275 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -4.840 2.515 -0.297 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.956 3.246 -1.088 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.670 2.765 -1.331 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.490 0.424 1.194 0.00 0.00 +0.005 C ATOM 18 C LIG 1 -4.838 -0.207 2.485 0.00 0.00 +0.030 C ATOM 19 C LIG 1 -6.074 0.212 3.309 0.00 0.00 +0.093 C ATOM 20 C LIG 1 -6.393 1.236 2.201 0.00 0.00 +0.030 C BRANCH 19 21 ATOM 21 C LIG 1 -7.075 -0.817 3.515 0.00 0.00 +0.066 C ATOM 22 N LIG 1 -7.871 -1.653 3.638 0.00 0.00 -0.196 NA ENDBRANCH 19 21 BRANCH 17 23 ATOM 23 C LIG 1 -6.202 -0.644 0.324 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -7.428 -0.153 -0.371 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -8.563 -0.899 -0.575 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -8.799 -2.266 -0.193 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -9.445 -0.086 -1.216 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -8.898 1.090 -1.405 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -7.629 1.046 -0.880 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 2.727 2.307 -3.339 0.00 0.00 +0.418 C ATOM 31 F LIG 1 1.912 2.359 -4.428 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.514 3.469 -2.662 0.00 0.00 -0.166 F ATOM 33 F LIG 1 3.999 2.375 -3.816 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 4.268 -2.094 -1.296 0.00 0.00 +0.119 C BRANCH 34 37 ATOM 35 C LIG 1 7.244 -0.594 0.644 0.00 0.00 +0.054 C ATOM 36 C LIG 1 6.184 -0.794 -0.460 0.00 0.00 +0.092 C ATOM 37 N LIG 1 5.217 -1.862 -0.201 0.00 0.00 -0.296 NA ATOM 38 C LIG 1 4.627 -1.879 1.140 0.00 0.00 +0.113 C ATOM 39 C LIG 1 4.306 -0.525 1.807 0.00 0.00 +0.175 C ATOM 40 O LIG 1 5.355 0.449 1.806 0.00 0.00 -0.378 OA ATOM 41 C LIG 1 6.660 -0.096 1.980 0.00 0.00 +0.167 C BRANCH 35 42 ATOM 42 C LIG 1 8.307 0.398 0.133 0.00 0.00 +0.166 C BRANCH 42 44 ATOM 43 C LIG 1 10.391 -0.479 0.878 0.00 0.00 +0.194 C ATOM 44 O LIG 1 9.401 0.528 1.043 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 35 42 ENDBRANCH 34 37 ENDBRANCH 1 34 TORSDOF 10