REMARK Name = BDB010208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.613 -0.976 -0.404 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.358 -0.958 -1.007 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.290 -2.146 -1.291 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.488 -1.937 -1.905 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.605 -0.635 -2.022 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.206 -3.359 -1.009 0.00 0.00 -0.205 NA ATOM 7 C LIG 1 -1.412 -3.308 -0.439 0.00 0.00 +0.183 A ATOM 8 N LIG 1 0.498 0.009 -1.496 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.124 -2.196 -0.140 0.00 0.00 -0.209 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.022 -4.585 -0.075 0.00 0.00 +0.124 A ATOM 11 N LIG 1 -3.181 -4.714 0.613 0.00 0.00 -0.286 N ATOM 12 H LIG 1 -3.746 -3.952 0.950 0.00 0.00 +0.172 HD ATOM 13 C LIG 1 -3.462 -6.042 0.792 0.00 0.00 +0.418 A ATOM 14 O LIG 1 -4.437 -6.489 1.376 0.00 0.00 -0.223 OA ATOM 15 O LIG 1 -2.466 -6.816 0.208 0.00 0.00 -0.415 OA ATOM 16 C LIG 1 -1.617 -5.830 -0.301 0.00 0.00 +0.230 A ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 N LIG 1 -2.298 0.183 -0.089 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -1.682 0.878 0.318 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -3.617 -0.417 1.931 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -3.625 0.195 0.534 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -4.723 -0.334 -0.395 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -6.189 0.048 -0.030 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -6.622 -1.267 -0.709 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -5.218 -1.811 -0.377 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 N LIG 1 2.622 0.032 -2.640 0.00 0.00 -0.304 N ATOM 26 C LIG 1 3.274 -0.729 -3.716 0.00 0.00 +0.132 C BRANCH 25 27 ATOM 27 C LIG 1 3.571 0.767 -1.774 0.00 0.00 +0.112 C BRANCH 27 28 ATOM 28 C LIG 1 4.400 -0.146 -0.856 0.00 0.00 +0.054 C BRANCH 28 29 ATOM 29 C LIG 1 5.255 0.655 0.097 0.00 0.00 -0.046 A ATOM 30 C LIG 1 6.422 1.288 -0.352 0.00 0.00 +0.004 A ATOM 31 C LIG 1 7.197 2.047 0.525 0.00 0.00 +0.000 A ATOM 32 C LIG 1 6.814 2.182 1.858 0.00 0.00 +0.000 A ATOM 33 C LIG 1 5.658 1.554 2.316 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.881 0.793 1.441 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 5 25 BRANCH 8 35 ATOM 35 C LIG 1 0.202 1.428 -1.627 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 C LIG 1 0.288 2.215 -0.332 0.00 0.00 -0.028 A ATOM 37 C LIG 1 0.996 1.778 0.797 0.00 0.00 +0.006 A ATOM 38 C LIG 1 1.050 2.558 1.956 0.00 0.00 +0.013 A ATOM 39 C LIG 1 0.396 3.795 2.016 0.00 0.00 +0.055 A ATOM 40 C LIG 1 -0.299 4.244 0.885 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -0.351 3.464 -0.273 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 0.476 4.650 3.257 0.00 0.00 +0.417 C ATOM 43 F LIG 1 1.511 5.532 3.214 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -0.646 5.396 3.461 0.00 0.00 -0.166 F ATOM 45 F LIG 1 0.649 3.923 4.396 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 11