REMARK Name = BDB037436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.175 -2.149 -0.404 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.882 -1.049 0.105 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.343 0.211 0.298 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.457 1.064 0.542 0.00 0.00 +0.092 A ATOM 5 N LIG 1 -3.598 0.357 0.500 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 0.127 0.456 0.197 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.874 -0.890 0.353 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.219 -0.947 0.469 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.225 -2.016 -0.488 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.933 -2.797 -1.134 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.402 1.188 -1.112 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.231 2.329 -1.073 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.551 3.028 -2.238 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.054 2.588 -3.456 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.363 3.254 -4.576 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.245 1.463 -3.530 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.077 0.763 -2.364 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.120 -1.936 0.953 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.650 -3.128 1.521 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.555 -4.068 2.022 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.925 -3.816 1.976 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.396 -2.619 1.440 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.498 -1.675 0.940 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.302 -0.818 0.043 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.643 -1.480 -0.648 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.175 -0.118 0.838 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.815 0.495 1.837 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.610 -0.150 0.445 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.578 0.043 1.441 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.946 0.035 1.122 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.329 -0.176 -0.212 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.367 -0.350 -1.208 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.009 -0.333 -0.884 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.981 0.211 2.205 0.00 0.00 +0.417 C ATOM 35 F LIG 1 9.176 0.667 1.736 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.600 1.094 3.169 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.254 -0.955 2.851 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 4 38 ATOM 38 C LIG 1 -2.515 2.578 0.771 0.00 0.00 +0.080 C ATOM 39 C LIG 1 -2.597 3.314 -0.576 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -3.729 2.977 1.637 0.00 0.00 +0.038 C BRANCH 38 41 ATOM 41 N LIG 1 -1.287 2.979 1.540 0.00 0.00 -0.272 N ATOM 42 H LIG 1 -1.188 2.419 2.394 0.00 0.00 +0.159 HD BRANCH 41 43 ATOM 43 C LIG 1 -0.766 4.212 1.551 0.00 0.00 +0.167 C ATOM 44 N LIG 1 -0.318 5.277 1.570 0.00 0.00 -0.174 NA ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 4 38 BRANCH 1 46 ATOM 45 C LIG 1 -1.925 -2.828 -2.675 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -1.788 -3.214 -1.208 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 9