REMARK Name = BDB051749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.027 -0.539 -0.725 0.00 0.00 +0.095 A ATOM 2 C LIG 1 -1.223 -0.957 -1.283 0.00 0.00 +0.086 A ATOM 3 S LIG 1 -1.035 -2.233 -2.396 0.00 0.00 -0.080 S ATOM 4 C LIG 1 0.623 -2.380 -2.036 0.00 0.00 +0.056 A ATOM 5 C LIG 1 1.049 -1.423 -1.135 0.00 0.00 +0.005 A ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 2.459 -1.351 -0.775 0.00 0.00 -0.016 A ATOM 7 C LIG 1 2.865 -1.607 0.536 0.00 0.00 +0.009 A ATOM 8 C LIG 1 4.220 -1.544 0.880 0.00 0.00 +0.009 A ATOM 9 C LIG 1 5.198 -1.226 -0.076 0.00 0.00 -0.018 A ATOM 10 C LIG 1 4.775 -0.973 -1.391 0.00 0.00 +0.009 A ATOM 11 C LIG 1 3.421 -1.033 -1.739 0.00 0.00 +0.009 A BRANCH 9 12 ATOM 12 C LIG 1 6.622 -1.155 0.290 0.00 0.00 -0.018 A ATOM 13 C LIG 1 7.055 -0.349 1.356 0.00 0.00 +0.008 A ATOM 14 C LIG 1 8.406 -0.279 1.705 0.00 0.00 +0.001 A ATOM 15 C LIG 1 9.349 -1.015 0.992 0.00 0.00 +0.000 A ATOM 16 C LIG 1 8.942 -1.821 -0.069 0.00 0.00 +0.001 A ATOM 17 C LIG 1 7.590 -1.889 -0.416 0.00 0.00 +0.008 A ENDBRANCH 9 12 ENDBRANCH 5 6 BRANCH 2 18 ATOM 18 N LIG 1 -2.546 -0.590 -1.169 0.00 0.00 -0.279 N ATOM 19 H LIG 1 -3.177 -0.995 -1.859 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -3.077 0.039 -0.056 0.00 0.00 +0.222 C ATOM 21 O LIG 1 -2.461 0.321 0.964 0.00 0.00 -0.275 OA BRANCH 20 22 ATOM 22 C LIG 1 -4.554 0.349 -0.234 0.00 0.00 +0.096 C ATOM 23 C LIG 1 -5.442 -0.938 -0.281 0.00 0.00 +0.117 C ATOM 24 C LIG 1 -6.601 -0.578 0.683 0.00 0.00 +0.026 C ATOM 25 C LIG 1 -6.692 0.947 0.540 0.00 0.00 +0.016 C ATOM 26 C LIG 1 -6.029 -0.635 2.081 0.00 0.00 -0.027 C ATOM 27 C LIG 1 -5.194 0.407 2.205 0.00 0.00 -0.027 C ATOM 28 C LIG 1 -5.216 1.170 0.898 0.00 0.00 +0.025 C BRANCH 23 29 ATOM 29 C LIG 1 -5.844 -1.210 -1.702 0.00 0.00 +0.309 C ATOM 30 O LIG 1 -5.054 -1.230 -2.637 0.00 0.00 -0.251 OA BRANCH 29 31 ATOM 31 O LIG 1 -7.141 -1.484 -1.891 0.00 0.00 -0.480 OA ATOM 32 H LIG 1 -7.230 -1.672 -2.849 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 23 29 ENDBRANCH 20 22 ENDBRANCH 2 18 BRANCH 1 33 ATOM 33 C LIG 1 0.160 0.656 0.094 0.00 0.00 +0.342 C ATOM 34 O LIG 1 0.870 0.692 1.092 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 -0.442 1.752 -0.464 0.00 0.00 -0.458 OA BRANCH 35 37 ATOM 36 C LIG 1 -1.145 3.206 1.356 0.00 0.00 +0.052 C ATOM 37 C LIG 1 -0.188 3.010 0.186 0.00 0.00 +0.171 C ATOM 38 C LIG 1 -0.395 4.099 -0.860 0.00 0.00 +0.052 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 9