REMARK Name = BDB042980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.418 1.151 -0.157 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -2.873 1.604 1.092 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -3.229 2.896 1.273 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -3.213 3.733 0.211 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -2.829 3.244 -0.980 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -2.425 1.986 -1.220 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 2.115 -1.853 -1.348 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 1.284 -2.148 -0.162 0.00 0.00 +0.094 C ATOM 9 C LIG 1 0.212 -1.195 -0.752 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.520 -0.263 0.215 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -1.889 -0.140 -0.333 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -1.882 -0.656 -1.707 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -0.876 -1.802 -1.636 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.417 -0.561 -1.512 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 3.562 -1.800 -1.036 0.00 0.00 +0.062 C BRANCH 15 16 ATOM 16 C LIG 1 4.388 -1.991 -2.352 0.00 0.00 +0.000 C ATOM 17 C LIG 1 4.296 -0.819 -3.332 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.013 -3.294 -3.076 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.058 -0.597 -0.183 0.00 0.00 +0.052 C BRANCH 19 20 ATOM 20 C LIG 1 5.526 -0.699 0.281 0.00 0.00 +0.133 C BRANCH 20 21 ATOM 21 O LIG 1 5.675 -1.943 0.985 0.00 0.00 -0.378 OA ATOM 22 C LIG 1 7.013 -2.420 1.012 0.00 0.00 +0.194 C ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 5.892 0.485 1.218 0.00 0.00 +0.115 C BRANCH 23 24 ATOM 24 N LIG 1 5.701 1.825 0.634 0.00 0.00 -0.303 NA ATOM 25 C LIG 1 6.665 2.110 -0.426 0.00 0.00 +0.105 C BRANCH 24 27 ATOM 26 C LIG 1 6.950 3.071 2.474 0.00 0.00 +0.020 C ATOM 27 C LIG 1 5.675 2.882 1.657 0.00 0.00 +0.081 C ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 28 ATOM 28 O LIG 1 -2.907 0.834 2.233 0.00 0.00 -0.434 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.613 -0.348 2.194 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -4.944 -0.496 1.776 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -5.569 -1.751 1.849 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -4.856 -2.848 2.313 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -5.453 -4.045 2.371 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -3.544 -2.716 2.746 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -2.931 -1.464 2.705 0.00 0.00 +0.050 A BRANCH 30 36 ATOM 36 C LIG 1 -5.801 0.654 1.425 0.00 0.00 +0.250 C ATOM 37 N LIG 1 -6.420 0.694 0.167 0.00 0.00 -0.295 N ATOM 38 O LIG 1 -5.988 1.477 2.317 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -7.496 1.681 -0.065 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -8.658 1.536 0.922 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -6.970 3.116 -0.109 0.00 0.00 +0.028 C ENDBRANCH 37 39 BRANCH 37 42 ATOM 42 C LIG 1 -6.082 -0.213 -0.942 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -5.705 0.499 -2.235 0.00 0.00 +0.024 C ENDBRANCH 37 42 ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 14