REMARK Name = BDB035416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.481 -0.433 0.815 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.638 -1.198 1.158 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.737 -2.331 1.592 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.821 -0.366 0.901 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.155 -0.685 1.084 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.110 0.287 0.761 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.688 1.541 0.255 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.325 1.850 0.078 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.401 0.865 0.412 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.092 0.886 0.329 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.239 -0.333 0.583 0.00 0.00 -0.021 A ATOM 12 C LIG 1 2.875 0.037 0.522 0.00 0.00 +0.029 A ATOM 13 C LIG 1 1.842 -0.838 0.899 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.207 -2.110 1.350 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.548 -2.500 1.415 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.556 -1.621 1.030 0.00 0.00 +0.006 A BRANCH 11 17 ATOM 17 C LIG 1 5.295 0.681 0.127 0.00 0.00 +0.156 C BRANCH 17 20 ATOM 18 C LIG 1 5.941 -1.395 -2.192 0.00 0.00 +0.151 C ATOM 19 N LIG 1 5.513 -0.031 -2.344 0.00 0.00 -0.319 N ATOM 20 C LIG 1 5.226 0.891 -1.369 0.00 0.00 +0.155 A ATOM 21 N LIG 1 4.868 2.020 -1.958 0.00 0.00 -0.133 NA ATOM 22 N LIG 1 4.918 1.834 -3.316 0.00 0.00 -0.138 NA ATOM 23 C LIG 1 5.306 0.600 -3.533 0.00 0.00 +0.224 A ENDBRANCH 17 20 BRANCH 17 24 ATOM 24 N LIG 1 6.676 0.352 0.560 0.00 0.00 -0.278 NA ATOM 25 C LIG 1 6.852 0.597 2.021 0.00 0.00 +0.162 C ATOM 26 C LIG 1 8.197 1.296 1.716 0.00 0.00 +0.274 C ATOM 27 F LIG 1 9.304 0.519 1.791 0.00 0.00 -0.203 F ATOM 28 F LIG 1 8.456 2.420 2.423 0.00 0.00 -0.203 F ATOM 29 C LIG 1 7.598 1.499 0.306 0.00 0.00 +0.162 C ENDBRANCH 17 24 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -1.881 3.179 -0.471 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -1.314 3.062 -1.702 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.887 4.086 -0.600 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.941 3.771 0.317 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -5.587 -0.007 0.917 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 -6.202 -0.210 -0.394 0.00 0.00 -0.307 NA ATOM 36 H LIG 1 -5.624 -0.863 -0.923 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -7.625 -0.602 -0.301 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -7.748 -2.119 0.008 0.00 0.00 +0.022 C ATOM 39 C LIG 1 -7.721 -2.406 -1.506 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -8.099 -0.932 -1.748 0.00 0.00 +0.022 C ATOM 41 C LIG 1 -8.513 0.372 0.447 0.00 0.00 +0.027 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8