REMARK Name = BDB004414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.948 1.326 0.417 0.00 0.00 +0.232 C ATOM 2 N LIG 1 -0.149 0.519 0.644 0.00 0.00 -0.303 N ATOM 3 H LIG 1 -0.209 0.098 1.565 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.953 2.222 -0.425 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.165 1.024 1.306 0.00 0.00 +0.162 C BRANCH 5 6 ATOM 6 N LIG 1 3.173 2.081 1.094 0.00 0.00 -0.182 NA ATOM 7 H LIG 1 2.894 2.799 0.413 0.00 0.00 +0.148 HD BRANCH 6 8 ATOM 8 S LIG 1 4.051 2.657 2.389 0.00 0.00 +0.034 S ATOM 9 O LIG 1 4.456 1.508 3.173 0.00 0.00 -0.158 OA ATOM 10 O LIG 1 5.040 3.562 1.843 0.00 0.00 -0.158 OA BRANCH 8 11 ATOM 11 C LIG 1 2.878 3.605 3.379 0.00 0.00 +0.220 C BRANCH 11 12 ATOM 12 C LIG 1 2.045 4.529 2.528 0.00 0.00 -0.025 A ATOM 13 C LIG 1 0.664 4.318 2.405 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -0.117 5.170 1.623 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.469 6.247 0.962 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.836 6.479 1.092 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.619 5.630 1.876 0.00 0.00 +0.005 A ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 2.763 -0.358 1.002 0.00 0.00 +0.030 C BRANCH 18 19 ATOM 19 C LIG 1 3.328 -0.496 -0.420 0.00 0.00 +0.006 C BRANCH 19 24 ATOM 20 C LIG 1 7.263 -3.872 -2.046 0.00 0.00 +0.215 C ATOM 21 N LIG 1 5.936 -3.687 -1.678 0.00 0.00 -0.301 N ATOM 22 C LIG 1 4.836 -3.357 -2.580 0.00 0.00 +0.108 C ATOM 23 C LIG 1 4.254 -1.990 -2.227 0.00 0.00 +0.022 C ATOM 24 C LIG 1 3.836 -1.915 -0.744 0.00 0.00 -0.008 C ATOM 25 C LIG 1 5.011 -2.342 0.157 0.00 0.00 +0.022 C ATOM 26 C LIG 1 5.579 -3.698 -0.264 0.00 0.00 +0.108 C ATOM 27 O LIG 1 8.146 -4.107 -1.220 0.00 0.00 -0.276 OA BRANCH 20 29 ATOM 28 C LIG 1 9.062 -3.990 -3.821 0.00 0.00 +0.013 C ATOM 29 C LIG 1 7.585 -3.777 -3.530 0.00 0.00 +0.092 C ENDBRANCH 20 29 ENDBRANCH 19 24 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 2 30 ATOM 30 C LIG 1 -1.437 0.866 0.050 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -2.184 1.763 1.061 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -3.222 2.489 0.521 0.00 0.00 -0.310 N ATOM 33 H LIG 1 -3.374 2.482 -0.478 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -1.890 1.782 2.256 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 -4.054 3.360 1.322 0.00 0.00 +0.139 C BRANCH 35 36 ATOM 36 C LIG 1 -5.373 2.748 1.737 0.00 0.00 -0.030 A ATOM 37 C LIG 1 -6.138 3.412 2.713 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -7.375 2.906 3.123 0.00 0.00 +0.011 A ATOM 39 C LIG 1 -7.872 1.732 2.553 0.00 0.00 +0.014 A ATOM 40 C LIG 1 -7.128 1.064 1.577 0.00 0.00 +0.011 A ATOM 41 C LIG 1 -5.890 1.573 1.170 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 -9.182 1.194 3.004 0.00 0.00 +0.116 C ATOM 43 N LIG 1 -9.999 0.579 2.209 0.00 0.00 -0.285 NA ATOM 44 H LIG 1 -9.648 0.571 1.248 0.00 0.00 +0.188 HD BRANCH 42 45 ATOM 45 N LIG 1 -9.567 1.326 4.304 0.00 0.00 -0.343 N ATOM 46 H LIG 1 -8.830 1.233 4.993 0.00 0.00 +0.144 HD ATOM 47 H LIG 1 -10.363 0.727 4.506 0.00 0.00 +0.144 HD ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 30 31 BRANCH 30 48 ATOM 48 C LIG 1 -2.267 -0.388 -0.248 0.00 0.00 +0.032 C BRANCH 48 49 ATOM 49 C LIG 1 -1.640 -1.241 -1.359 0.00 0.00 +0.006 C BRANCH 49 50 ATOM 50 C LIG 1 -2.441 -2.521 -1.656 0.00 0.00 -0.009 C ATOM 51 C LIG 1 -3.868 -2.224 -2.163 0.00 0.00 +0.018 C ATOM 52 C LIG 1 -4.369 -3.250 -3.185 0.00 0.00 +0.081 C ATOM 53 N LIG 1 -3.922 -4.599 -2.858 0.00 0.00 -0.316 NA ATOM 54 H LIG 1 -4.236 -4.833 -1.916 0.00 0.00 +0.122 HD ATOM 55 C LIG 1 -2.461 -4.716 -2.917 0.00 0.00 +0.081 C ATOM 56 C LIG 1 -1.702 -3.407 -2.666 0.00 0.00 +0.018 C ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 30 48 ENDBRANCH 2 30 TORSDOF 18