REMARK Name = BDB035313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.279 -1.301 -0.752 0.00 0.00 +0.077 A ATOM 2 N LIG 1 -2.115 -0.629 -0.834 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -1.118 -0.950 0.007 0.00 0.00 +0.239 A ATOM 4 N LIG 1 -1.255 -1.930 0.910 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 -2.410 -2.621 0.988 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -3.466 -2.320 0.154 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.093 -0.215 -0.074 0.00 0.00 -0.234 N ATOM 8 C LIG 1 1.178 -0.546 0.738 0.00 0.00 +0.285 A ATOM 9 O LIG 1 1.263 -1.448 1.564 0.00 0.00 -0.265 OA ATOM 10 C LIG 1 2.296 0.318 0.506 0.00 0.00 +0.131 A ATOM 11 C LIG 1 2.297 1.329 -0.404 0.00 0.00 +0.096 A ATOM 12 C LIG 1 3.542 1.969 -0.380 0.00 0.00 +0.052 A ATOM 13 C LIG 1 4.304 1.315 0.581 0.00 0.00 +0.033 A ATOM 14 N LIG 1 1.200 1.625 -1.200 0.00 0.00 -0.235 NA ATOM 15 N LIG 1 3.523 0.306 1.111 0.00 0.00 -0.351 N ATOM 16 H LIG 1 3.797 -0.348 1.834 0.00 0.00 +0.166 HD ATOM 17 C LIG 1 0.182 0.842 -0.981 0.00 0.00 +0.210 A BRANCH 13 18 ATOM 18 C LIG 1 5.698 1.562 1.044 0.00 0.00 +0.134 C BRANCH 18 19 ATOM 19 N LIG 1 6.624 1.229 -0.032 0.00 0.00 -0.310 NA ATOM 20 H LIG 1 6.430 0.282 -0.358 0.00 0.00 +0.122 HD BRANCH 19 21 ATOM 21 C LIG 1 8.012 1.365 0.391 0.00 0.00 +0.090 C BRANCH 21 22 ATOM 22 C LIG 1 8.984 1.107 -0.755 0.00 0.00 +0.128 C BRANCH 22 23 ATOM 23 C LIG 1 9.052 2.245 -1.748 0.00 0.00 +0.391 C ATOM 24 F LIG 1 9.389 3.405 -1.142 0.00 0.00 -0.171 F ATOM 25 F LIG 1 10.012 1.987 -2.670 0.00 0.00 -0.171 F ATOM 26 F LIG 1 7.900 2.435 -2.418 0.00 0.00 -0.171 F ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 3 7 BRANCH 1 28 ATOM 27 C LIG 1 -4.643 0.489 -1.920 0.00 0.00 +0.049 A ATOM 28 C LIG 1 -4.326 -0.872 -1.697 0.00 0.00 +0.013 A ATOM 29 C LIG 1 -5.023 -1.831 -2.462 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -5.981 -1.450 -3.407 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -6.247 -0.103 -3.612 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -7.159 0.256 -4.524 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -5.586 0.872 -2.884 0.00 0.00 +0.052 A BRANCH 27 35 ATOM 34 O LIG 1 -3.391 2.461 -1.763 0.00 0.00 -0.270 OA ATOM 35 C LIG 1 -4.005 1.589 -1.161 0.00 0.00 +0.248 C ATOM 36 N LIG 1 -4.183 1.586 0.204 0.00 0.00 -0.286 N ATOM 37 C LIG 1 -5.335 1.136 0.973 0.00 0.00 +0.185 C ATOM 38 C LIG 1 -4.866 2.071 2.104 0.00 0.00 +0.280 C ATOM 39 F LIG 1 -5.819 2.885 2.618 0.00 0.00 -0.202 F ATOM 40 F LIG 1 -4.281 1.453 3.159 0.00 0.00 -0.202 F ATOM 41 C LIG 1 -3.908 2.715 1.089 0.00 0.00 +0.185 C ENDBRANCH 27 35 ENDBRANCH 1 28 BRANCH 5 42 ATOM 42 C LIG 1 -2.528 -3.713 2.023 0.00 0.00 +0.038 C ATOM 43 C LIG 1 -2.634 -5.159 1.591 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -1.377 -4.668 2.244 0.00 0.00 +0.010 C ENDBRANCH 5 42 TORSDOF 9