REMARK Name = BDB037619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.108 -1.846 1.541 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.807 -0.900 1.063 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.477 0.405 0.743 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.710 1.069 0.519 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.726 0.191 0.549 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.934 0.903 0.771 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.876 -0.318 0.588 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.162 -1.001 0.839 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.476 -1.496 1.499 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.350 -2.172 2.053 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.023 -2.176 0.771 0.00 0.00 +0.114 C ATOM 12 C LIG 1 -3.775 -2.281 -0.566 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -4.676 -3.507 -0.554 0.00 0.00 +0.162 C ATOM 14 O LIG 1 -5.575 -3.457 0.552 0.00 0.00 -0.380 OA ATOM 15 C LIG 1 -4.905 -3.450 1.810 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -4.011 -2.227 1.940 0.00 0.00 +0.055 C ENDBRANCH 8 11 BRANCH 4 17 ATOM 17 C LIG 1 -1.950 2.513 0.356 0.00 0.00 +0.268 C ATOM 18 N LIG 1 -2.809 2.933 -0.667 0.00 0.00 -0.284 N ATOM 19 C LIG 1 -3.235 2.068 -1.764 0.00 0.00 +0.133 C ATOM 20 O LIG 1 -1.433 3.319 1.129 0.00 0.00 -0.268 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.142 4.367 -0.726 0.00 0.00 +0.176 C ATOM 22 C LIG 1 -4.597 4.621 -1.128 0.00 0.00 +0.044 C BRANCH 21 23 ATOM 23 C LIG 1 -2.220 5.094 -1.630 0.00 0.00 +0.085 C ATOM 24 N LIG 1 -1.509 5.653 -2.359 0.00 0.00 -0.195 NA ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 4 17 BRANCH 7 25 ATOM 25 N LIG 1 1.886 -0.842 -0.793 0.00 0.00 -0.299 N ATOM 26 H LIG 1 0.994 -1.100 -1.198 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.935 -1.036 -1.647 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.734 -1.398 -2.802 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.314 -0.767 -1.200 0.00 0.00 +0.037 A ATOM 30 C LIG 1 5.056 0.209 -1.872 0.00 0.00 +0.025 A ATOM 31 C LIG 1 6.377 0.481 -1.485 0.00 0.00 +0.056 A ATOM 32 C LIG 1 6.933 -0.243 -0.417 0.00 0.00 +0.012 A ATOM 33 C LIG 1 6.196 -1.235 0.234 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.887 -1.506 -0.162 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 7.169 1.559 -2.183 0.00 0.00 +0.417 C ATOM 36 F LIG 1 6.908 1.635 -3.517 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.904 2.796 -1.678 0.00 0.00 -0.166 F ATOM 38 F LIG 1 8.517 1.392 -2.075 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 7 25 BRANCH 6 39 ATOM 39 C LIG 1 1.272 1.970 -0.258 0.00 0.00 -0.001 C ATOM 40 C LIG 1 2.615 2.667 -0.217 0.00 0.00 +0.004 C ATOM 41 C LIG 1 1.369 3.427 0.125 0.00 0.00 +0.004 C ENDBRANCH 6 39 BRANCH 1 43 ATOM 42 C LIG 1 0.021 -4.318 1.416 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -0.220 -3.074 2.260 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 9