REMARK Name = BDB041568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.850 -0.516 -0.814 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -2.404 -1.431 -1.640 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -3.659 -1.835 -1.392 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -4.418 -1.322 -0.347 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.901 -0.336 0.512 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -2.567 0.032 0.249 0.00 0.00 +0.048 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.954 1.054 -1.307 0.00 0.00 -0.032 A ATOM 8 C LIG 1 3.912 0.176 -2.417 0.00 0.00 +0.017 A ATOM 9 C LIG 1 2.726 -0.487 -2.793 0.00 0.00 +0.061 A ATOM 10 C LIG 1 1.586 -0.237 -2.034 0.00 0.00 -0.006 A ATOM 11 C LIG 1 0.209 -0.809 -2.158 0.00 0.00 +0.151 C ATOM 12 N LIG 1 -0.509 -0.171 -1.068 0.00 0.00 -0.248 N ATOM 13 C LIG 1 0.291 0.715 -0.356 0.00 0.00 +0.253 C ATOM 14 O LIG 1 0.033 1.448 0.580 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 1.628 0.647 -0.960 0.00 0.00 +0.043 A ATOM 16 C LIG 1 2.784 1.300 -0.575 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 2.686 -1.427 -3.968 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.860 -0.981 -4.955 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.900 -1.624 -4.552 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.226 -2.664 -3.630 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 5.260 1.705 -0.889 0.00 0.00 +0.119 C BRANCH 21 25 ATOM 22 C LIG 1 9.284 2.343 1.446 0.00 0.00 +0.009 C ATOM 23 C LIG 1 8.182 1.411 0.941 0.00 0.00 +0.000 C ATOM 24 C LIG 1 6.815 2.112 0.948 0.00 0.00 +0.088 C ATOM 25 N LIG 1 5.711 1.277 0.444 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 5.984 -0.167 0.506 0.00 0.00 +0.085 C ATOM 27 C LIG 1 6.762 -0.537 1.764 0.00 0.00 +0.016 C ATOM 28 C LIG 1 8.141 0.123 1.778 0.00 0.00 +0.006 C ENDBRANCH 21 25 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 -4.778 0.305 1.753 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -4.123 1.461 2.578 0.00 0.00 +0.174 C ATOM 31 O LIG 1 -3.610 0.505 3.542 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 -4.603 -0.466 3.100 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 -6.217 0.578 1.272 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 C LIG 1 -7.108 1.304 2.219 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -7.500 2.614 2.101 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -7.160 3.545 1.057 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -8.294 2.870 3.174 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -8.415 1.782 3.898 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -7.671 0.796 3.296 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 3 40 ATOM 40 N LIG 1 -4.159 -2.805 -2.260 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -3.416 -2.943 -2.943 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 -4.500 -4.088 -1.628 0.00 0.00 +0.118 C BRANCH 42 43 ATOM 43 C LIG 1 -3.276 -4.804 -1.009 0.00 0.00 +0.096 C BRANCH 43 44 ATOM 44 N LIG 1 -2.076 -4.782 -1.857 0.00 0.00 -0.329 NA ATOM 45 H LIG 1 -2.327 -5.037 -2.810 0.00 0.00 +0.118 HD ATOM 46 H LIG 1 -1.749 -3.813 -1.900 0.00 0.00 +0.118 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 3 40 TORSDOF 11