REMARK Name = BDB054208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.328 -0.869 -1.995 0.00 0.00 -0.337 N ATOM 2 C LIG 1 -1.237 -0.387 -1.300 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.423 0.988 -1.151 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.440 1.724 -0.460 0.00 0.00 +0.012 A ATOM 5 C LIG 1 0.692 1.067 0.047 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.875 -0.308 -0.122 0.00 0.00 +0.035 A ATOM 7 C LIG 1 -2.665 1.332 -1.778 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -0.106 -1.048 -0.783 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -3.182 0.158 -2.296 0.00 0.00 +0.092 A ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 2.039 -0.869 0.454 0.00 0.00 -0.297 N ATOM 11 H LIG 1 2.578 -0.209 1.000 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 2.691 -2.082 0.256 0.00 0.00 +0.135 C ATOM 13 S LIG 1 2.444 -3.195 -0.969 0.00 0.00 -0.019 S BRANCH 12 14 ATOM 14 N LIG 1 3.651 -2.249 1.248 0.00 0.00 -0.326 N ATOM 15 H LIG 1 3.739 -1.507 1.929 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 C LIG 1 4.772 -3.190 1.250 0.00 0.00 +0.108 C BRANCH 16 17 ATOM 17 C LIG 1 5.985 -2.656 0.477 0.00 0.00 +0.056 C BRANCH 17 18 ATOM 18 C LIG 1 6.510 -1.371 1.048 0.00 0.00 -0.021 A ATOM 19 C LIG 1 6.154 -0.043 0.640 0.00 0.00 +0.003 A ATOM 20 C LIG 1 6.842 0.846 1.466 0.00 0.00 +0.047 A ATOM 21 C LIG 1 6.711 2.236 1.358 0.00 0.00 +0.026 A ATOM 22 C LIG 1 5.851 2.733 0.373 0.00 0.00 +0.002 A ATOM 23 C LIG 1 5.156 1.872 -0.472 0.00 0.00 +0.001 A ATOM 24 N LIG 1 7.611 0.093 2.320 0.00 0.00 -0.360 N ATOM 25 H LIG 1 8.229 0.476 3.022 0.00 0.00 +0.165 HD ATOM 26 C LIG 1 5.301 0.486 -0.351 0.00 0.00 +0.010 A ATOM 27 C LIG 1 7.415 -1.242 2.084 0.00 0.00 +0.087 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 6 10 BRANCH 1 28 ATOM 28 C LIG 1 -2.506 -2.242 -2.443 0.00 0.00 +0.217 C BRANCH 28 31 ATOM 29 N LIG 1 -2.001 -4.043 -0.876 0.00 0.00 -0.312 N ATOM 30 H LIG 1 -1.126 -4.126 -1.381 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 -2.965 -3.161 -1.329 0.00 0.00 +0.233 C ATOM 32 O LIG 1 -4.105 -3.128 -0.873 0.00 0.00 -0.274 OA BRANCH 29 34 ATOM 33 C LIG 1 -1.005 -5.338 0.938 0.00 0.00 +0.027 C ATOM 34 C LIG 1 -2.279 -5.028 0.158 0.00 0.00 +0.067 C ATOM 35 C LIG 1 -2.862 -6.296 -0.458 0.00 0.00 +0.027 C ENDBRANCH 29 34 ENDBRANCH 28 31 ENDBRANCH 1 28 BRANCH 7 36 ATOM 36 C LIG 1 -3.275 2.702 -1.874 0.00 0.00 +0.121 C BRANCH 36 37 ATOM 37 N LIG 1 -4.647 2.689 -1.337 0.00 0.00 -0.296 NA ATOM 38 C LIG 1 -4.655 2.615 0.143 0.00 0.00 +0.100 C ATOM 39 C LIG 1 -4.689 3.970 0.903 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -4.138 5.085 0.120 0.00 0.00 -0.303 NA ATOM 41 C LIG 1 -4.127 6.329 0.879 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -4.874 5.233 -1.149 0.00 0.00 +0.099 C ATOM 43 C LIG 1 -5.378 3.897 -1.759 0.00 0.00 +0.100 C ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 11