REMARK Name = BDB037538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.188 -0.051 -1.196 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.490 -1.032 -0.231 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -2.755 -1.257 0.282 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.673 -2.463 1.036 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.423 -2.954 0.967 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -3.907 -0.355 -0.011 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.359 1.017 -0.461 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.680 -2.007 0.339 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -2.216 0.869 -1.495 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.202 1.584 -2.505 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -3.774 -3.120 1.782 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.571 -4.352 2.397 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -2.323 -5.109 2.551 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -2.635 -6.067 3.712 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -4.129 -6.330 3.563 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -4.663 -4.976 3.127 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -4.872 -2.568 1.882 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -1.967 -5.875 1.336 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -1.665 -6.526 0.421 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 -4.792 -1.067 -1.032 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -6.158 -1.231 -0.727 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -7.031 -1.852 -1.623 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -6.547 -2.310 -2.839 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -7.382 -2.906 -3.701 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -5.209 -2.158 -3.174 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -4.334 -1.538 -2.277 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 0.732 -2.075 0.463 0.00 0.00 +0.071 A ATOM 28 C LIG 1 1.502 -0.910 0.525 0.00 0.00 +0.073 A ATOM 29 C LIG 1 2.894 -0.982 0.633 0.00 0.00 +0.123 A ATOM 30 C LIG 1 3.513 -2.231 0.710 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.743 -3.397 0.695 0.00 0.00 +0.006 A ATOM 32 C LIG 1 1.355 -3.324 0.581 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 3.525 0.231 0.663 0.00 0.00 -0.491 OA BRANCH 33 34 ATOM 34 C LIG 1 4.954 0.221 0.574 0.00 0.00 +0.244 C BRANCH 34 35 ATOM 35 C LIG 1 5.444 1.677 0.631 0.00 0.00 +0.125 C BRANCH 35 36 ATOM 36 N LIG 1 6.903 1.808 0.500 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 7.372 1.489 -0.866 0.00 0.00 +0.100 C ATOM 38 C LIG 1 8.698 2.188 -1.276 0.00 0.00 +0.100 C ATOM 39 N LIG 1 9.628 2.497 -0.172 0.00 0.00 -0.293 NA ATOM 40 C LIG 1 8.907 3.260 0.879 0.00 0.00 +0.100 C ATOM 41 C LIG 1 7.359 3.153 0.877 0.00 0.00 +0.100 C BRANCH 39 42 ATOM 42 C LIG 1 10.159 1.236 0.398 0.00 0.00 +0.108 C ATOM 43 C LIG 1 11.179 0.580 -0.552 0.00 0.00 +0.181 C ATOM 44 O LIG 1 12.170 0.516 0.510 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 11.410 1.507 1.259 0.00 0.00 +0.181 C ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 46 ATOM 46 N LIG 1 -4.369 1.926 -1.005 0.00 0.00 -0.299 N ATOM 47 H LIG 1 -4.149 2.330 -1.911 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 -5.348 2.474 -0.214 0.00 0.00 +0.245 C ATOM 49 O LIG 1 -5.482 2.185 0.970 0.00 0.00 -0.270 OA BRANCH 48 50 ATOM 50 C LIG 1 -6.243 3.480 -0.851 0.00 0.00 +0.037 A ATOM 51 C LIG 1 -6.898 4.403 -0.022 0.00 0.00 +0.025 A ATOM 52 C LIG 1 -7.754 5.375 -0.564 0.00 0.00 +0.056 A ATOM 53 C LIG 1 -7.937 5.415 -1.954 0.00 0.00 +0.012 A ATOM 54 C LIG 1 -7.297 4.492 -2.782 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -6.457 3.522 -2.233 0.00 0.00 +0.013 A BRANCH 52 56 ATOM 56 C LIG 1 -8.441 6.384 0.323 0.00 0.00 +0.417 C ATOM 57 F LIG 1 -8.479 6.019 1.635 0.00 0.00 -0.166 F ATOM 58 F LIG 1 -9.734 6.608 -0.039 0.00 0.00 -0.166 F ATOM 59 F LIG 1 -7.828 7.600 0.290 0.00 0.00 -0.166 F ENDBRANCH 52 56 ENDBRANCH 48 50 ENDBRANCH 7 46 BRANCH 1 61 ATOM 60 C LIG 1 0.797 1.016 -2.303 0.00 0.00 +0.025 C ATOM 61 C LIG 1 -0.124 -0.195 -2.200 0.00 0.00 +0.112 C ENDBRANCH 1 61 TORSDOF 13