REMARK Name = BDB056349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.922 -0.061 1.645 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -2.008 -0.961 2.264 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.943 -0.911 3.797 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.956 -2.367 1.792 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -3.134 -3.108 1.779 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -4.179 -2.692 2.291 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.673 -2.943 1.588 0.00 0.00 +0.058 A ATOM 8 C LIG 1 0.175 -2.498 0.550 0.00 0.00 +0.058 A ATOM 9 C LIG 1 1.383 -3.180 0.347 0.00 0.00 +0.025 A ATOM 10 C LIG 1 1.766 -4.240 1.172 0.00 0.00 +0.002 A ATOM 11 C LIG 1 0.937 -4.653 2.208 0.00 0.00 +0.002 A ATOM 12 N LIG 1 -0.194 -1.416 -0.310 0.00 0.00 -0.262 N ATOM 13 C LIG 1 -0.282 -4.011 2.413 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.879 -0.281 0.122 0.00 0.00 +0.242 C ATOM 15 O LIG 1 -1.356 0.544 -0.663 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -2.135 2.133 1.805 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -0.977 1.380 1.914 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -0.190 1.907 1.535 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -3.266 1.686 1.948 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -1.822 3.629 1.529 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -3.054 4.327 0.962 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -0.124 5.021 0.431 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -0.646 3.676 0.619 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -0.939 3.290 -0.286 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 -3.177 -4.410 1.031 0.00 0.00 +0.261 C BRANCH 25 26 ATOM 26 S LIG 1 -3.667 -4.113 -0.650 0.00 0.00 -0.025 S ATOM 27 O LIG 1 -2.577 -3.442 -1.335 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -4.165 -5.375 -1.169 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 -5.048 -2.993 -0.576 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 30 ATOM 30 C LIG 1 0.144 -1.480 -1.734 0.00 0.00 +0.171 C BRANCH 30 31 ATOM 31 C LIG 1 1.181 -0.442 -2.078 0.00 0.00 +0.089 A ATOM 32 C LIG 1 1.124 0.513 -3.123 0.00 0.00 +0.025 A ATOM 33 C LIG 1 2.295 1.261 -2.999 0.00 0.00 +0.075 A ATOM 34 C LIG 1 2.624 2.259 -3.936 0.00 0.00 +0.028 A ATOM 35 C LIG 1 1.712 2.534 -4.960 0.00 0.00 +0.002 A ATOM 36 C LIG 1 0.515 1.833 -5.061 0.00 0.00 +0.001 A ATOM 37 N LIG 1 2.935 0.768 -1.866 0.00 0.00 -0.231 N ATOM 38 C LIG 1 0.211 0.816 -4.154 0.00 0.00 +0.012 A ATOM 39 N LIG 1 2.316 -0.331 -1.376 0.00 0.00 -0.169 NA BRANCH 37 40 ATOM 40 C LIG 1 4.050 1.308 -1.159 0.00 0.00 +0.083 A ATOM 41 C LIG 1 4.903 0.490 -0.388 0.00 0.00 +0.077 A ATOM 42 C LIG 1 5.951 1.084 0.341 0.00 0.00 +0.021 A ATOM 43 C LIG 1 6.155 2.464 0.311 0.00 0.00 +0.001 A ATOM 44 C LIG 1 5.313 3.269 -0.444 0.00 0.00 +0.002 A ATOM 45 C LIG 1 4.265 2.699 -1.173 0.00 0.00 +0.029 A BRANCH 41 46 ATOM 46 C LIG 1 4.836 -0.949 -0.356 0.00 0.00 +0.101 C ATOM 47 N LIG 1 4.878 -2.109 -0.306 0.00 0.00 -0.191 NA ENDBRANCH 41 46 ENDBRANCH 37 40 ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 9