REMARK Name = BDB040979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.472 -2.262 1.108 0.00 0.00 -0.254 N ATOM 2 C LIG 1 0.331 -1.128 0.867 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.294 -0.355 -0.290 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.107 0.777 -0.001 0.00 0.00 +0.083 A ATOM 5 N LIG 1 1.468 0.760 1.294 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -0.496 -0.863 -1.451 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.789 -1.524 -0.930 0.00 0.00 +0.172 C ATOM 8 N LIG 1 1.306 -0.531 1.667 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -1.460 -2.587 0.145 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.168 -3.592 0.251 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.680 0.201 -2.516 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.001 0.055 -3.744 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.145 0.995 -4.768 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.982 2.086 -4.578 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.120 2.990 -5.557 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.672 2.256 -3.384 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.521 1.319 -2.357 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 2.186 -1.069 2.640 0.00 0.00 +0.067 A ATOM 19 C LIG 1 2.613 -2.399 2.561 0.00 0.00 +0.028 A ATOM 20 C LIG 1 3.502 -2.906 3.511 0.00 0.00 +0.002 A ATOM 21 C LIG 1 3.986 -2.081 4.525 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.601 -0.743 4.581 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.713 -0.231 3.633 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -2.738 -0.612 -0.265 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -2.437 -0.232 0.625 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.093 -0.700 -0.505 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -4.582 -1.377 -1.400 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.975 0.075 0.411 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.281 -0.389 0.626 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.154 0.300 1.485 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.705 1.476 2.107 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -5.410 1.949 1.885 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -4.546 1.254 1.037 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.563 -0.195 1.705 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -9.449 0.359 0.833 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -9.035 0.093 2.951 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.688 -1.544 1.566 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.151 -4.451 2.301 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.566 -2.985 2.381 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.567 1.937 -0.850 0.00 0.00 +0.142 C BRANCH 40 41 ATOM 41 N LIG 1 3.002 1.812 -1.158 0.00 0.00 -0.294 NA ATOM 42 C LIG 1 3.307 0.784 -2.157 0.00 0.00 +0.100 C ATOM 43 C LIG 1 4.835 0.596 -2.364 0.00 0.00 +0.099 C ATOM 44 N LIG 1 5.688 1.783 -2.136 0.00 0.00 -0.303 NA ATOM 45 C LIG 1 6.240 1.773 -0.779 0.00 0.00 +0.105 C ATOM 46 C LIG 1 4.902 3.007 -2.367 0.00 0.00 +0.099 C ATOM 47 C LIG 1 3.567 3.109 -1.578 0.00 0.00 +0.100 C ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8