REMARK Name = BDB004778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.078 -1.726 2.081 0.00 0.00 -0.026 A ATOM 2 C LIG 1 0.916 -1.154 1.105 0.00 0.00 +0.028 A ATOM 3 C LIG 1 1.836 -0.144 1.424 0.00 0.00 +0.034 A ATOM 4 C LIG 1 1.914 0.300 2.742 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.082 -0.246 3.722 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.167 -1.247 3.395 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.624 0.361 0.367 0.00 0.00 -0.281 N ATOM 8 H LIG 1 2.446 -0.058 -0.539 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 3.590 1.348 0.427 0.00 0.00 +0.251 C ATOM 10 O LIG 1 3.936 1.953 1.437 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 4.266 1.704 -0.860 0.00 0.00 +0.073 A ATOM 12 C LIG 1 3.978 1.079 -2.075 0.00 0.00 +0.136 A ATOM 13 F LIG 1 3.057 0.105 -2.153 0.00 0.00 -0.205 F ATOM 14 C LIG 1 4.635 1.445 -3.248 0.00 0.00 +0.039 A ATOM 15 C LIG 1 5.600 2.452 -3.221 0.00 0.00 +0.015 A ATOM 16 C LIG 1 5.917 3.099 -2.017 0.00 0.00 +0.056 A ATOM 17 C LIG 1 5.242 2.718 -0.844 0.00 0.00 +0.028 A BRANCH 16 18 ATOM 18 C LIG 1 6.953 4.200 -2.000 0.00 0.00 +0.417 C ATOM 19 F LIG 1 7.328 4.578 -0.748 0.00 0.00 -0.166 F ATOM 20 F LIG 1 6.511 5.329 -2.619 0.00 0.00 -0.166 F ATOM 21 F LIG 1 8.099 3.844 -2.643 0.00 0.00 -0.166 F ENDBRANCH 16 18 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 23 ATOM 22 C LIG 1 -0.987 -3.960 2.672 0.00 0.00 +0.033 C ATOM 23 C LIG 1 -0.919 -2.801 1.669 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 N LIG 1 -2.261 -2.219 1.563 0.00 0.00 -0.322 N ATOM 25 H LIG 1 -2.389 -1.492 2.261 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -2.664 -1.713 0.310 0.00 0.00 +0.130 A ATOM 27 C LIG 1 -3.941 -1.123 0.184 0.00 0.00 +0.041 A ATOM 28 C LIG 1 -4.287 -0.626 -1.088 0.00 0.00 +0.088 A ATOM 29 C LIG 1 -5.552 -0.016 -1.229 0.00 0.00 +0.063 A ATOM 30 C LIG 1 -6.446 0.079 -0.145 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -6.105 -0.431 1.097 0.00 0.00 +0.002 A ATOM 32 N LIG 1 -3.427 -0.744 -2.124 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 -2.258 -1.354 -1.901 0.00 0.00 +0.223 A ATOM 34 C LIG 1 -4.863 -1.028 1.258 0.00 0.00 +0.013 A ATOM 35 N LIG 1 -1.837 -1.846 -0.738 0.00 0.00 -0.220 NA BRANCH 29 36 ATOM 36 C LIG 1 -6.045 0.564 -2.519 0.00 0.00 +0.244 C ATOM 37 O LIG 1 -7.172 1.039 -2.621 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 -5.211 0.558 -3.597 0.00 0.00 -0.325 N ATOM 39 H LIG 1 -4.300 0.111 -3.544 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -5.555 0.899 -4.482 0.00 0.00 +0.145 HD ENDBRANCH 29 36 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 7