REMARK Name = BDB035794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.254 0.648 -0.572 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.522 1.089 -0.972 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.879 2.119 -1.512 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.476 0.031 -0.615 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.845 0.000 -0.803 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.544 -1.139 -0.377 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.840 -2.199 0.241 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.444 -2.150 0.430 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.779 -1.011 -0.015 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.326 -0.670 0.044 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.437 1.441 -0.384 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.180 0.802 -0.248 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -0.976 1.344 -0.739 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.041 2.576 -1.391 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.258 3.238 -1.553 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.432 2.675 -1.060 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 -4.804 0.828 0.194 0.00 0.00 +0.060 C ATOM 18 C LIG 1 -4.857 -0.674 0.631 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -6.264 -0.773 -0.003 0.00 0.00 +0.121 C ATOM 20 C LIG 1 -5.869 0.430 -0.887 0.00 0.00 +0.051 C BRANCH 17 23 ATOM 21 C LIG 1 -3.437 1.950 2.907 0.00 0.00 +0.151 C ATOM 22 N LIG 1 -4.773 2.228 2.458 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -5.396 1.782 1.323 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -6.620 2.267 1.294 0.00 0.00 -0.134 NA ATOM 25 N LIG 1 -6.801 3.038 2.417 0.00 0.00 -0.138 NA ATOM 26 C LIG 1 -5.683 3.009 3.103 0.00 0.00 +0.224 A ENDBRANCH 17 23 BRANCH 19 27 ATOM 27 O LIG 1 -6.534 -2.017 -0.684 0.00 0.00 -0.373 OA BRANCH 27 28 ATOM 28 C LIG 1 -7.816 -2.017 -1.340 0.00 0.00 +0.119 C ATOM 29 C LIG 1 -7.793 -1.807 -2.827 0.00 0.00 +0.034 C ATOM 30 C LIG 1 -8.051 -3.176 -2.267 0.00 0.00 +0.034 C ENDBRANCH 27 28 ENDBRANCH 19 27 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 1.693 -3.277 1.085 0.00 0.00 +0.418 C ATOM 32 F LIG 1 2.489 -4.289 1.522 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.783 -3.843 0.246 0.00 0.00 -0.166 F ATOM 34 F LIG 1 0.984 -2.859 2.170 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 6.046 -1.206 -0.545 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 6.702 -0.458 0.525 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 6.483 -0.899 1.418 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 8.146 -0.268 0.290 0.00 0.00 +0.017 C ATOM 39 C LIG 1 8.366 0.902 -0.709 0.00 0.00 +0.022 C ATOM 40 C LIG 1 8.332 1.883 0.481 0.00 0.00 +0.004 C ATOM 41 C LIG 1 8.658 0.693 1.405 0.00 0.00 +0.022 C ATOM 42 C LIG 1 8.946 -1.543 0.123 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 9