REMARK Name = BDB022515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.355 0.931 0.329 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.363 -0.451 0.015 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.196 -1.212 0.131 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.008 -0.621 0.553 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.997 0.746 0.859 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.120 1.352 1.277 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.161 1.515 0.758 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -5.154 4.675 1.319 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -3.784 4.309 0.972 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -3.189 3.381 1.959 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -3.202 1.890 1.556 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -2.573 1.652 0.227 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -2.490 2.860 -0.632 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -3.722 3.761 -0.401 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 2.236 -1.420 0.670 0.00 0.00 +0.020 A ATOM 16 C LIG 1 2.333 -2.484 1.576 0.00 0.00 +0.131 A ATOM 17 F LIG 1 1.297 -2.787 2.374 0.00 0.00 -0.205 F ATOM 18 C LIG 1 3.492 -3.248 1.684 0.00 0.00 +0.039 A ATOM 19 C LIG 1 4.592 -2.959 0.878 0.00 0.00 +0.008 A ATOM 20 C LIG 1 4.540 -1.896 -0.034 0.00 0.00 -0.033 A ATOM 21 C LIG 1 3.355 -1.142 -0.133 0.00 0.00 +0.016 A BRANCH 20 22 ATOM 22 C LIG 1 5.723 -1.601 -0.935 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 N LIG 1 6.067 -0.173 -1.002 0.00 0.00 -0.294 NA ATOM 24 C LIG 1 6.645 0.344 0.258 0.00 0.00 +0.113 C ATOM 25 C LIG 1 8.179 0.448 0.233 0.00 0.00 +0.175 C ATOM 26 O LIG 1 8.679 1.286 -0.819 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 7.789 1.371 -1.941 0.00 0.00 +0.175 C ATOM 28 C LIG 1 6.976 0.084 -2.139 0.00 0.00 +0.113 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 4 15 BRANCH 2 29 ATOM 29 N LIG 1 -2.605 -0.968 -0.407 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.329 -0.251 -0.407 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -2.897 -2.238 -0.835 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -2.128 -3.179 -0.978 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.332 -2.393 -1.205 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -5.428 -2.369 -0.242 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -6.694 -2.515 -0.684 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -6.975 -2.705 -2.129 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -8.121 -2.816 -2.542 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -5.875 -2.747 -2.949 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -6.063 -2.899 -3.934 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -4.583 -2.600 -2.507 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -5.109 -2.227 1.214 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -4.156 -3.096 1.627 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -6.196 -2.442 2.002 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.674 -0.975 1.506 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7