REMARK Name = BDB010782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.543 -1.803 -0.166 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.255 -1.547 -0.635 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.669 -2.574 -0.716 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.867 -2.130 -1.187 0.00 0.00 -0.212 NA ATOM 5 C LIG 1 -1.716 -0.843 -1.435 0.00 0.00 +0.117 A ATOM 6 N LIG 1 -0.420 -3.847 -0.382 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 0.841 -4.022 0.018 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.426 -0.443 -1.115 0.00 0.00 -0.319 N ATOM 9 N LIG 1 1.823 -3.086 0.138 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.798 0.033 -2.031 0.00 0.00 +0.070 C ATOM 11 C LIG 1 -3.348 1.112 -1.062 0.00 0.00 +0.095 C ATOM 12 C LIG 1 -4.421 1.891 -1.817 0.00 0.00 +0.141 C ATOM 13 O LIG 1 -4.374 3.116 -1.925 0.00 0.00 -0.297 OA ATOM 14 C LIG 1 -5.551 1.086 -2.411 0.00 0.00 +0.075 C ATOM 15 C LIG 1 -4.971 0.056 -3.366 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -3.917 -0.815 -2.683 0.00 0.00 +0.012 C BRANCH 11 17 ATOM 17 C LIG 1 -3.833 0.765 0.340 0.00 0.00 -0.036 A ATOM 18 C LIG 1 -4.043 1.827 1.243 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -4.474 1.597 2.550 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.706 0.297 2.983 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.507 -0.767 2.109 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.077 -0.535 0.798 0.00 0.00 +0.004 A ENDBRANCH 11 17 ENDBRANCH 5 10 BRANCH 1 23 ATOM 23 N LIG 1 2.506 -0.812 -0.017 0.00 0.00 -0.324 N ATOM 24 H LIG 1 2.091 0.036 0.356 0.00 0.00 +0.148 HD BRANCH 23 26 ATOM 25 C LIG 1 4.326 0.122 1.293 0.00 0.00 +0.028 C ATOM 26 C LIG 1 3.773 -1.153 0.646 0.00 0.00 +0.072 C BRANCH 26 27 ATOM 27 C LIG 1 4.750 -1.780 -0.367 0.00 0.00 +0.009 C ATOM 28 C LIG 1 5.327 -0.913 -1.518 0.00 0.00 +0.005 C ATOM 29 C LIG 1 6.661 -0.845 -0.756 0.00 0.00 +0.001 C ATOM 30 C LIG 1 6.212 -2.064 0.067 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 7 31 ATOM 31 C LIG 1 1.273 -5.415 0.395 0.00 0.00 +0.375 C ATOM 32 O LIG 1 0.579 -6.415 0.398 0.00 0.00 -0.242 OA BRANCH 31 33 ATOM 33 O LIG 1 2.592 -5.422 0.748 0.00 0.00 -0.475 OA ATOM 34 H LIG 1 2.952 -4.508 0.666 0.00 0.00 +0.296 HD ENDBRANCH 31 33 ENDBRANCH 7 31 BRANCH 8 35 ATOM 35 C LIG 1 0.156 0.872 -1.354 0.00 0.00 +0.158 C BRANCH 35 36 ATOM 36 C LIG 1 0.361 1.709 -0.108 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -0.284 1.461 1.113 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -0.056 2.279 2.224 0.00 0.00 +0.013 A ATOM 39 C LIG 1 0.814 3.373 2.139 0.00 0.00 +0.055 A ATOM 40 C LIG 1 1.461 3.625 0.922 0.00 0.00 +0.013 A ATOM 41 C LIG 1 1.231 2.808 -0.188 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 1.080 4.248 3.341 0.00 0.00 +0.417 C ATOM 43 F LIG 1 1.197 5.567 3.018 0.00 0.00 -0.166 F ATOM 44 F LIG 1 0.103 4.181 4.287 0.00 0.00 -0.166 F ATOM 45 F LIG 1 2.239 3.913 3.972 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 10