REMARK Name = BDB053974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.230 -1.096 -0.609 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -0.906 -1.499 -1.243 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 3.481 -0.478 -0.922 0.00 0.00 +0.032 A ATOM 4 C LIG 1 2.144 -0.405 -0.476 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.103 -1.153 -1.045 0.00 0.00 +0.078 A ATOM 6 C LIG 1 1.439 -2.060 -2.064 0.00 0.00 +0.151 A ATOM 7 C LIG 1 2.743 -2.154 -2.542 0.00 0.00 +0.050 A ATOM 8 C LIG 1 3.748 -1.374 -1.967 0.00 0.00 +0.027 A BRANCH 3 13 ATOM 9 C LIG 1 6.941 2.637 1.959 0.00 0.00 +0.105 C ATOM 10 N LIG 1 6.645 2.136 0.619 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 6.744 0.659 0.584 0.00 0.00 +0.103 C ATOM 12 C LIG 1 5.907 -0.003 -0.535 0.00 0.00 +0.120 C ATOM 13 N LIG 1 4.478 0.297 -0.351 0.00 0.00 -0.327 N ATOM 14 C LIG 1 4.160 1.585 0.296 0.00 0.00 +0.120 C ATOM 15 C LIG 1 5.323 2.594 0.141 0.00 0.00 +0.103 C ENDBRANCH 3 13 BRANCH 6 16 ATOM 16 O LIG 1 0.429 -2.802 -2.625 0.00 0.00 -0.404 OA BRANCH 16 17 ATOM 17 C LIG 1 0.576 -4.188 -2.335 0.00 0.00 +0.575 C ATOM 18 F LIG 1 1.578 -4.732 -3.059 0.00 0.00 -0.133 F ATOM 19 F LIG 1 0.795 -4.407 -1.022 0.00 0.00 -0.133 F ATOM 20 F LIG 1 -0.572 -4.815 -2.678 0.00 0.00 -0.133 F ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 C LIG 1 -0.891 -0.422 0.409 0.00 0.00 +0.220 A ATOM 22 N LIG 1 -2.231 -0.491 0.355 0.00 0.00 -0.213 NA ATOM 23 C LIG 1 -2.932 0.132 1.319 0.00 0.00 +0.092 A ATOM 24 C LIG 1 -2.332 0.820 2.348 0.00 0.00 +0.049 A ATOM 25 C LIG 1 -0.962 0.838 2.325 0.00 0.00 +0.116 A ATOM 26 N LIG 1 -0.230 0.232 1.374 0.00 0.00 -0.223 NA BRANCH 23 27 ATOM 27 C LIG 1 -4.394 0.025 1.216 0.00 0.00 +0.068 A ATOM 28 N LIG 1 -5.126 -0.117 0.048 0.00 0.00 -0.343 N ATOM 29 C LIG 1 -6.474 -0.162 0.341 0.00 0.00 +0.099 A ATOM 30 C LIG 1 -6.642 -0.049 1.708 0.00 0.00 +0.055 A ATOM 31 C LIG 1 -5.329 0.068 2.244 0.00 0.00 +0.042 A BRANCH 30 32 ATOM 32 C LIG 1 -7.884 -0.033 2.470 0.00 0.00 +0.243 C ATOM 33 O LIG 1 -7.930 0.203 3.672 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 -9.023 -0.317 1.773 0.00 0.00 -0.325 N ATOM 35 H LIG 1 -9.866 -0.420 2.318 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -8.991 -0.725 0.851 0.00 0.00 +0.145 HD ENDBRANCH 30 32 BRANCH 28 37 ATOM 37 C LIG 1 -4.625 -0.177 -1.317 0.00 0.00 +0.149 C BRANCH 37 38 ATOM 38 C LIG 1 -4.140 1.171 -1.839 0.00 0.00 +0.177 C BRANCH 38 39 ATOM 39 O LIG 1 -3.831 1.089 -3.229 0.00 0.00 -0.393 OA ATOM 40 H LIG 1 -4.670 1.024 -3.717 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 28 37 ENDBRANCH 23 27 ENDBRANCH 1 21 TORSDOF 10