REMARK Name = BDB040950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.404 -1.093 -0.084 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.184 -0.309 0.785 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.846 0.965 1.198 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.697 1.251 2.285 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -2.538 0.239 2.513 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -1.703 2.445 3.166 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.301 1.711 0.634 0.00 0.00 +0.083 C ATOM 8 C LIG 1 1.387 0.707 0.215 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.395 -0.577 1.429 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.842 -0.569 -0.497 0.00 0.00 +0.242 C ATOM 11 O LIG 1 1.557 -1.164 -1.311 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.281 2.609 -0.454 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.830 2.116 -1.655 0.00 0.00 +0.019 A ATOM 14 C LIG 1 -1.367 2.982 -2.625 0.00 0.00 +0.090 A ATOM 15 C LIG 1 -1.333 4.352 -2.392 0.00 0.00 +0.135 A ATOM 16 F LIG 1 -1.831 5.200 -3.301 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -0.790 4.867 -1.222 0.00 0.00 +0.039 A ATOM 18 C LIG 1 -0.270 4.002 -0.258 0.00 0.00 +0.007 A BRANCH 14 19 ATOM 19 C LIG 1 -1.975 2.472 -3.898 0.00 0.00 +0.420 C ATOM 20 F LIG 1 -2.025 1.109 -3.951 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -3.258 2.888 -4.080 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -1.285 2.855 -5.007 0.00 0.00 -0.166 F ENDBRANCH 14 19 ENDBRANCH 7 12 BRANCH 9 23 ATOM 23 C LIG 1 -3.485 -1.408 1.065 0.00 0.00 +0.067 A ATOM 24 C LIG 1 -4.334 -1.908 2.063 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -5.426 -2.704 1.716 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -5.691 -2.980 0.376 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.876 -2.446 -0.622 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -3.781 -1.650 -0.279 0.00 0.00 +0.028 A ENDBRANCH 9 23 BRANCH 8 29 ATOM 29 N LIG 1 2.458 1.356 -0.561 0.00 0.00 -0.299 N ATOM 30 H LIG 1 2.185 1.813 -1.425 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 3.778 0.984 -0.610 0.00 0.00 +0.245 C ATOM 32 O LIG 1 4.514 1.381 -1.505 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 4.317 0.102 0.438 0.00 0.00 +0.037 A ATOM 34 C LIG 1 4.660 -1.211 0.107 0.00 0.00 +0.025 A ATOM 35 C LIG 1 5.173 -2.069 1.092 0.00 0.00 +0.056 A ATOM 36 C LIG 1 5.356 -1.573 2.395 0.00 0.00 +0.012 A ATOM 37 C LIG 1 5.025 -0.252 2.714 0.00 0.00 +0.001 A ATOM 38 C LIG 1 4.506 0.591 1.733 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 5.563 -3.486 0.750 0.00 0.00 +0.417 C ATOM 40 F LIG 1 5.388 -4.346 1.793 0.00 0.00 -0.166 F ATOM 41 F LIG 1 4.846 -4.009 -0.283 0.00 0.00 -0.166 F ATOM 42 F LIG 1 6.872 -3.592 0.394 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 8 29 BRANCH 1 44 ATOM 43 C LIG 1 -0.922 -2.765 -1.884 0.00 0.00 +0.025 C ATOM 44 C LIG 1 -0.648 -2.503 -0.407 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 7