REMARK Name = BDB040234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.069 0.817 0.068 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.076 1.608 0.162 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.302 2.653 0.743 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.113 0.934 -0.632 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.423 1.322 -0.845 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.231 0.496 -1.638 0.00 0.00 -0.032 A ATOM 7 C LIG 1 2.681 -0.682 -2.203 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.345 -1.063 -1.977 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.573 -0.227 -1.176 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.855 -0.358 -0.753 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.547 2.499 2.054 0.00 0.00 +0.216 A ATOM 12 N LIG 1 -2.381 2.219 1.450 0.00 0.00 -0.198 NA ATOM 13 C LIG 1 -2.297 1.109 0.700 0.00 0.00 +0.132 A ATOM 14 C LIG 1 -3.400 0.265 0.546 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.634 0.539 1.174 0.00 0.00 -0.033 A ATOM 16 C LIG 1 -4.676 1.708 1.945 0.00 0.00 +0.071 A BRANCH 15 17 ATOM 17 C LIG 1 -5.929 -0.424 0.988 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -6.792 -0.642 2.286 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -6.840 -2.147 1.982 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -5.624 -1.966 1.062 0.00 0.00 +0.012 C BRANCH 17 21 ATOM 21 C LIG 1 -6.684 0.081 -0.267 0.00 0.00 +0.088 C BRANCH 21 22 ATOM 22 C LIG 1 -7.916 -0.658 -0.656 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -9.200 -0.196 -0.526 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -9.633 1.076 -0.013 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -10.009 -1.177 -1.010 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -9.276 -2.181 -1.429 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -7.960 -1.849 -1.220 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 29 ATOM 28 C LIG 1 -2.453 4.383 2.896 0.00 0.00 +0.279 C ATOM 29 O LIG 1 -3.667 3.637 2.828 0.00 0.00 -0.480 OA ENDBRANCH 11 29 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 0.771 -2.324 -2.562 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.394 -3.209 -1.598 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.351 -2.081 -3.296 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.621 -2.994 -3.384 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 4.675 0.877 -1.911 0.00 0.00 +0.120 C BRANCH 34 35 ATOM 35 N LIG 1 5.618 -0.232 -1.664 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 5.776 -0.505 -0.200 0.00 0.00 +0.074 C ATOM 37 C LIG 1 6.790 0.441 0.521 0.00 0.00 +0.103 C ATOM 38 N LIG 1 8.077 0.604 -0.174 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 8.939 1.547 0.533 0.00 0.00 +0.105 C ATOM 40 C LIG 1 7.836 1.044 -1.555 0.00 0.00 +0.099 C ATOM 41 C LIG 1 6.917 0.063 -2.309 0.00 0.00 +0.100 C BRANCH 36 42 ATOM 42 C LIG 1 5.978 -2.033 0.075 0.00 0.00 +0.001 C ATOM 43 C LIG 1 5.705 -2.368 1.551 0.00 0.00 +0.009 C ATOM 44 C LIG 1 7.328 -2.632 -0.319 0.00 0.00 +0.009 C ENDBRANCH 36 42 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9