REMARK Name = BDB029844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.625 0.922 -0.148 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 1.824 1.069 0.856 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 4.096 0.891 -0.185 0.00 0.00 +0.262 C ATOM 4 N LIG 1 2.938 0.929 -0.942 0.00 0.00 -0.228 N ATOM 5 H LIG 1 2.893 0.469 -1.856 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 4.083 1.122 1.023 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 7.783 0.209 -0.698 0.00 0.00 +0.004 A ATOM 8 C LIG 1 6.548 0.519 -0.110 0.00 0.00 +0.026 A ATOM 9 C LIG 1 5.369 0.551 -0.875 0.00 0.00 +0.075 A ATOM 10 C LIG 1 5.434 0.268 -2.238 0.00 0.00 +0.154 A ATOM 11 F LIG 1 4.320 0.285 -2.989 0.00 0.00 -0.203 F ATOM 12 C LIG 1 6.656 -0.040 -2.834 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 6.739 -0.388 -4.519 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 7.823 -0.069 -2.071 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 11.151 0.315 2.952 0.00 0.00 +0.150 C ATOM 16 N LIG 1 10.498 0.215 1.672 0.00 0.00 -0.339 N ATOM 17 C LIG 1 9.158 0.349 1.432 0.00 0.00 +0.115 A ATOM 18 C LIG 1 9.018 0.169 0.071 0.00 0.00 +0.089 A ATOM 19 N LIG 1 10.247 -0.070 -0.504 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 11.114 -0.035 0.482 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.730 -0.526 -0.331 0.00 0.00 +0.045 S ATOM 22 O LIG 1 1.008 -1.020 -1.664 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.986 -1.321 0.848 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -0.938 0.122 -0.259 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -2.005 -0.980 -0.228 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -3.381 -0.379 0.086 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -4.459 -1.463 0.278 0.00 0.00 +0.076 C ATOM 28 C LIG 1 -4.170 -2.739 -0.526 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -3.420 -2.433 -1.815 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -2.061 -1.779 -1.545 0.00 0.00 +0.005 C BRANCH 27 31 ATOM 31 N LIG 1 -5.768 -0.931 -0.060 0.00 0.00 -0.278 N ATOM 32 H LIG 1 -6.116 -0.986 -1.007 0.00 0.00 +0.152 HD ATOM 33 C LIG 1 -6.450 -0.077 0.755 0.00 0.00 +0.401 C ATOM 34 O LIG 1 -6.104 0.245 1.879 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 -7.550 0.356 0.099 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -8.468 1.287 0.728 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -7.785 2.626 1.028 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -9.110 0.677 1.979 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -9.566 1.521 -0.321 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9