REMARK Name = BDB008801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.473 -0.981 1.321 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.128 -1.319 1.222 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.460 -2.104 2.198 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.784 -2.310 1.945 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -2.029 -1.719 0.793 0.00 0.00 +0.144 A ATOM 6 N LIG 1 0.189 -2.600 3.260 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 1.487 -2.275 3.266 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.890 -1.087 0.320 0.00 0.00 -0.315 N ATOM 9 N LIG 1 2.144 -1.510 2.361 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.332 -1.720 0.133 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -4.376 -0.949 0.649 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -5.625 -0.948 0.022 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -5.850 -1.719 -1.121 0.00 0.00 +0.127 A ATOM 14 C LIG 1 -4.819 -2.517 -1.619 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -3.566 -2.518 -0.993 0.00 0.00 +0.015 A BRANCH 13 16 ATOM 16 O LIG 1 -7.115 -1.628 -1.630 0.00 0.00 -0.434 OA BRANCH 16 17 ATOM 17 C LIG 1 -7.315 -2.147 -2.934 0.00 0.00 +0.541 C ATOM 18 F LIG 1 -7.296 -3.501 -2.885 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -8.564 -1.789 -3.325 0.00 0.00 -0.166 F ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 2.113 -0.150 0.408 0.00 0.00 -0.324 N ATOM 21 H LIG 1 1.528 0.639 0.155 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 3.497 1.398 1.722 0.00 0.00 +0.028 C ATOM 23 C LIG 1 3.494 0.256 0.701 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 4.138 0.751 -0.609 0.00 0.00 +0.009 C ATOM 25 C LIG 1 4.340 -0.317 -1.722 0.00 0.00 +0.005 C ATOM 26 C LIG 1 5.782 -0.497 -1.216 0.00 0.00 +0.001 C ATOM 27 C LIG 1 5.684 0.916 -0.614 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 2.293 -2.816 4.418 0.00 0.00 +0.375 C ATOM 29 O LIG 1 1.894 -3.525 5.327 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 3.594 -2.439 4.389 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 3.975 -2.865 5.184 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 -0.773 -0.385 -0.952 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -0.714 1.122 -0.822 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -1.447 1.829 0.142 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.371 3.224 0.214 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.578 3.946 -0.688 0.00 0.00 +0.055 A ATOM 37 C LIG 1 0.145 3.242 -1.661 0.00 0.00 +0.013 A ATOM 38 C LIG 1 0.068 1.850 -1.734 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -0.476 5.449 -0.595 0.00 0.00 +0.417 C ATOM 40 F LIG 1 0.580 5.847 0.166 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.310 6.046 -1.808 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.578 6.029 -0.043 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 11