REMARK Name = BDB049160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.386 0.609 0.895 0.00 0.00 +0.158 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 -2.056 -2.025 0.883 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -2.032 -0.752 0.301 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -1.618 -0.937 -1.074 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -1.322 -2.285 -1.251 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -0.861 -2.816 -2.462 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.704 -1.933 -3.532 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.000 -0.580 -3.401 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -0.140 -2.534 -5.045 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.458 -0.070 -2.179 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -1.575 -2.908 -0.059 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -1.467 -3.900 0.113 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 -2.287 -3.670 2.576 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 -2.452 -2.529 2.173 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 -3.058 -1.605 2.923 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -3.276 -2.037 3.771 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -1.777 0.883 2.245 0.00 0.00 +0.178 A ATOM 18 N LIG 1 -0.455 0.655 2.615 0.00 0.00 -0.195 N ATOM 19 N LIG 1 -0.386 0.736 3.969 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 -1.559 1.185 4.373 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -2.423 1.298 3.326 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 0.728 0.409 1.870 0.00 0.00 +0.069 A ATOM 23 C LIG 1 1.811 -0.224 2.502 0.00 0.00 +0.031 A ATOM 24 C LIG 1 2.994 -0.494 1.801 0.00 0.00 +0.048 A ATOM 25 C LIG 1 3.115 -0.117 0.466 0.00 0.00 +0.121 A ATOM 26 C LIG 1 2.053 0.545 -0.152 0.00 0.00 +0.048 A ATOM 27 C LIG 1 0.870 0.818 0.543 0.00 0.00 +0.031 A BRANCH 25 28 ATOM 28 O LIG 1 4.202 -0.316 -0.336 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 5.313 -1.009 0.229 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 C LIG 1 6.367 -1.150 -0.841 0.00 0.00 -0.010 A ATOM 31 C LIG 1 7.479 -0.296 -0.869 0.00 0.00 +0.007 A ATOM 32 C LIG 1 8.443 -0.423 -1.871 0.00 0.00 +0.000 A ATOM 33 C LIG 1 8.301 -1.397 -2.857 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.195 -2.245 -2.846 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.230 -2.121 -1.845 0.00 0.00 +0.007 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 36 ATOM 36 N LIG 1 -3.860 0.685 0.865 0.00 0.00 -0.300 NA ATOM 37 H LIG 1 -4.205 0.212 0.032 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 -4.389 2.044 0.904 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -5.910 2.029 1.059 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -6.328 3.445 0.673 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -5.254 3.950 -0.291 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -4.221 2.831 -0.398 0.00 0.00 +0.019 C ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 10