REMARK Name = BDB006514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.387 3.345 -2.863 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.150 1.972 -2.650 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.591 0.827 -2.221 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.295 -0.250 -2.149 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.128 -1.532 -1.755 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.475 -1.718 -1.425 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.376 -0.653 -1.478 0.00 0.00 +0.037 A ATOM 8 N LIG 1 1.542 0.225 -2.524 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -1.946 0.616 -1.888 0.00 0.00 +0.023 A ATOM 10 C LIG 1 1.464 1.569 -2.836 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.644 2.372 -3.272 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -3.812 -0.825 -1.125 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -4.088 -1.769 -0.155 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -3.319 -2.121 0.397 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.668 -0.129 -1.656 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.434 -1.924 0.378 0.00 0.00 +0.101 C ATOM 17 C LIG 1 -5.605 -3.324 0.967 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -5.747 -0.858 1.427 0.00 0.00 -0.013 A ATOM 19 C LIG 1 -6.984 -0.162 1.442 0.00 0.00 +0.060 A ATOM 20 C LIG 1 -7.208 0.825 2.427 0.00 0.00 +0.015 A ATOM 21 C LIG 1 -6.246 1.108 3.395 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -5.051 0.408 3.388 0.00 0.00 +0.124 A ATOM 23 F LIG 1 -4.127 0.668 4.322 0.00 0.00 -0.205 F ATOM 24 C LIG 1 -4.796 -0.563 2.426 0.00 0.00 +0.044 A BRANCH 19 25 ATOM 25 C LIG 1 -8.083 -0.440 0.432 0.00 0.00 +0.418 C ATOM 26 F LIG 1 -9.273 0.142 0.761 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -8.358 -1.770 0.316 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -7.791 0.001 -0.818 0.00 0.00 -0.166 F ENDBRANCH 19 25 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 29 ATOM 29 C LIG 1 2.748 -0.598 -2.630 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 3.724 -0.375 -1.498 0.00 0.00 -0.028 A ATOM 31 C LIG 1 5.086 -0.201 -1.779 0.00 0.00 +0.006 A ATOM 32 C LIG 1 6.012 -0.022 -0.745 0.00 0.00 +0.009 A ATOM 33 C LIG 1 5.609 -0.020 0.599 0.00 0.00 -0.018 A ATOM 34 C LIG 1 4.246 -0.208 0.873 0.00 0.00 +0.009 A ATOM 35 C LIG 1 3.317 -0.390 -0.158 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 6.583 0.174 1.685 0.00 0.00 -0.018 A ATOM 37 C LIG 1 6.395 1.172 2.656 0.00 0.00 +0.008 A ATOM 38 C LIG 1 7.319 1.358 3.688 0.00 0.00 +0.001 A ATOM 39 C LIG 1 8.448 0.546 3.767 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.654 -0.449 2.815 0.00 0.00 +0.001 A ATOM 41 C LIG 1 7.729 -0.633 1.783 0.00 0.00 +0.008 A ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 7