REMARK Name = BDB062014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.948 2.256 1.005 0.00 0.00 -0.300 N ATOM 2 C LIG 1 2.912 1.270 0.787 0.00 0.00 +0.249 C ATOM 3 O LIG 1 2.834 0.131 1.246 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.030 3.623 0.505 0.00 0.00 +0.132 C ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 4.117 1.586 0.004 0.00 0.00 +0.072 A ATOM 6 C LIG 1 4.032 1.917 -1.344 0.00 0.00 +0.135 A ATOM 7 F LIG 1 2.844 2.000 -1.962 0.00 0.00 -0.205 F ATOM 8 C LIG 1 5.188 2.173 -2.074 0.00 0.00 +0.039 A ATOM 9 C LIG 1 6.439 2.069 -1.456 0.00 0.00 +0.007 A ATOM 10 C LIG 1 6.544 1.692 -0.108 0.00 0.00 -0.041 A ATOM 11 C LIG 1 5.369 1.463 0.623 0.00 0.00 +0.020 A BRANCH 10 12 ATOM 12 C LIG 1 7.897 1.555 0.554 0.00 0.00 +0.093 C BRANCH 12 13 ATOM 13 C LIG 1 8.847 0.632 -0.199 0.00 0.00 +0.074 A ATOM 14 C LIG 1 8.679 -0.843 -0.117 0.00 0.00 +0.011 A ATOM 15 C LIG 1 9.568 -1.625 -0.854 0.00 0.00 +0.050 A ATOM 16 C LIG 1 9.471 -3.023 -0.842 0.00 0.00 +0.014 A ATOM 17 C LIG 1 8.478 -3.640 -0.085 0.00 0.00 +0.001 A ATOM 18 C LIG 1 7.589 -2.865 0.659 0.00 0.00 +0.001 A ATOM 19 C LIG 1 10.617 -0.966 -1.648 0.00 0.00 +0.272 A ATOM 20 O LIG 1 11.426 -1.614 -2.304 0.00 0.00 -0.266 OA ATOM 21 N LIG 1 10.636 0.407 -1.604 0.00 0.00 -0.242 N ATOM 22 H LIG 1 11.357 0.878 -2.143 0.00 0.00 +0.192 HD ATOM 23 C LIG 1 7.688 -1.471 0.647 0.00 0.00 +0.010 A ATOM 24 N LIG 1 9.780 1.201 -0.907 0.00 0.00 -0.175 NA ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 2 5 BRANCH 1 25 ATOM 25 C LIG 1 0.680 1.844 1.614 0.00 0.00 +0.119 C BRANCH 25 26 ATOM 26 C LIG 1 -0.318 1.350 0.573 0.00 0.00 +0.139 C BRANCH 26 27 ATOM 27 C LIG 1 -1.613 0.947 1.226 0.00 0.00 +0.309 C ATOM 28 O LIG 1 -1.782 0.781 2.428 0.00 0.00 -0.251 OA BRANCH 27 29 ATOM 29 O LIG 1 -2.573 0.787 0.272 0.00 0.00 -0.460 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.837 0.343 0.787 0.00 0.00 +0.267 C BRANCH 30 38 ATOM 31 C LIG 1 -7.474 -2.725 3.539 0.00 0.00 +0.020 C ATOM 32 C LIG 1 -8.153 -2.366 2.444 0.00 0.00 +0.040 C ATOM 33 C LIG 1 -7.922 -1.309 1.432 0.00 0.00 +0.089 C ATOM 34 C LIG 1 -8.394 -2.099 0.234 0.00 0.00 +0.189 C ATOM 35 C LIG 1 -8.471 -1.160 -0.958 0.00 0.00 +0.057 C ATOM 36 C LIG 1 -7.030 -0.655 -1.306 0.00 0.00 -0.003 C ATOM 37 C LIG 1 -6.172 -0.349 -0.044 0.00 0.00 -0.038 C ATOM 38 C LIG 1 -4.929 0.411 -0.275 0.00 0.00 -0.011 C ATOM 39 C LIG 1 -4.780 1.122 -1.413 0.00 0.00 -0.020 C ATOM 40 C LIG 1 -5.801 1.238 -2.506 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -7.159 0.641 -2.136 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -6.329 -1.759 -2.144 0.00 0.00 +0.016 C ATOM 43 O LIG 1 -9.614 -2.683 0.670 0.00 0.00 -0.457 OA ATOM 44 C LIG 1 -6.575 -0.708 1.198 0.00 0.00 -0.011 C ATOM 45 C LIG 1 -9.395 -3.064 1.975 0.00 0.00 +0.336 C ATOM 46 O LIG 1 -10.100 -3.808 2.627 0.00 0.00 -0.245 OA ENDBRANCH 30 38 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 9