REMARK Name = BDB027299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.649 1.243 -0.547 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -0.745 0.212 -0.886 0.00 0.00 +0.038 A ATOM 3 C LIG 1 0.638 0.424 -0.707 0.00 0.00 +0.057 A ATOM 4 C LIG 1 1.010 1.675 -0.212 0.00 0.00 +0.135 A ATOM 5 N LIG 1 0.161 2.689 0.088 0.00 0.00 -0.249 NA ATOM 6 C LIG 1 -1.162 2.482 -0.108 0.00 0.00 +0.113 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -1.997 3.673 0.148 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -1.774 4.465 1.290 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -2.549 5.596 1.534 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -2.320 6.325 2.635 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -3.551 5.966 0.648 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -4.298 7.053 0.886 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -3.788 5.213 -0.494 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.011 4.077 -0.744 0.00 0.00 +0.013 A ENDBRANCH 6 7 BRANCH 3 15 ATOM 15 N LIG 1 1.558 -0.568 -1.041 0.00 0.00 -0.327 N ATOM 16 C LIG 1 2.514 -1.048 -0.020 0.00 0.00 +0.129 C ATOM 17 C LIG 1 4.011 -0.609 -0.218 0.00 0.00 +0.064 C ATOM 18 C LIG 1 4.387 -0.675 -1.712 0.00 0.00 +0.028 C ATOM 19 C LIG 1 3.371 0.037 -2.603 0.00 0.00 +0.021 C ATOM 20 C LIG 1 1.993 -0.584 -2.440 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 4.183 0.790 0.252 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 4.068 0.793 1.272 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 5.121 1.140 0.067 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 4.897 -1.566 0.653 0.00 0.00 +0.202 C BRANCH 24 25 ATOM 25 C LIG 1 6.408 -1.430 0.444 0.00 0.00 +0.371 C ATOM 26 F LIG 1 6.764 -1.858 -0.790 0.00 0.00 -0.206 F ATOM 27 F LIG 1 7.031 -2.265 1.325 0.00 0.00 -0.206 F ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 O LIG 1 4.575 -1.345 2.046 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 5.149 -1.944 2.564 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 17 24 ENDBRANCH 3 15 BRANCH 1 31 ATOM 30 C LIG 1 -3.650 0.830 0.543 0.00 0.00 +0.277 C ATOM 31 O LIG 1 -2.990 1.000 -0.716 0.00 0.00 -0.493 OA ENDBRANCH 1 31 BRANCH 2 32 ATOM 32 C LIG 1 -1.271 -1.109 -1.403 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 N LIG 1 -1.779 -1.967 -0.346 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -2.995 -2.596 -0.340 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -3.012 -3.328 0.836 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -4.173 -4.073 1.099 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -5.194 -4.014 0.214 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -5.033 -3.266 -0.899 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -1.837 -3.157 1.539 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -3.969 -2.522 -1.262 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -1.115 -2.350 0.790 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -4.336 -4.853 2.237 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -5.310 -5.010 2.457 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -3.713 -4.594 2.994 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 10