REMARK Name = BDB037554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.608 -0.579 1.765 0.00 0.00 -0.249 N ATOM 2 C LIG 1 -1.352 -0.913 1.313 0.00 0.00 +0.130 A ATOM 3 N LIG 1 -0.689 -2.148 1.286 0.00 0.00 -0.255 N ATOM 4 C LIG 1 0.627 -2.154 0.776 0.00 0.00 +0.242 C ATOM 5 C LIG 1 1.397 -0.811 0.733 0.00 0.00 +0.172 C ATOM 6 C LIG 1 0.540 0.367 0.238 0.00 0.00 +0.084 C ATOM 7 O LIG 1 1.202 -3.199 0.442 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.825 0.265 0.819 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -1.831 1.254 0.968 0.00 0.00 +0.153 A ATOM 10 N LIG 1 -2.917 0.720 1.552 0.00 0.00 -0.165 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.340 0.475 -1.272 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.737 1.663 -1.917 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.580 1.820 -3.294 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.026 0.790 -4.040 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.130 0.939 -5.362 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.370 -0.395 -3.434 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.212 -0.555 -2.056 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 5 18 ATOM 18 N LIG 1 2.636 -1.012 -0.025 0.00 0.00 -0.299 N ATOM 19 H LIG 1 2.822 -1.967 -0.316 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 3.653 -0.089 -0.006 0.00 0.00 +0.245 C ATOM 21 O LIG 1 3.580 0.972 0.602 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 4.893 -0.450 -0.747 0.00 0.00 +0.037 A ATOM 23 C LIG 1 6.102 0.133 -0.344 0.00 0.00 +0.025 A ATOM 24 C LIG 1 7.301 -0.173 -1.010 0.00 0.00 +0.056 A ATOM 25 C LIG 1 7.263 -1.054 -2.101 0.00 0.00 +0.012 A ATOM 26 C LIG 1 6.058 -1.623 -2.516 0.00 0.00 +0.001 A ATOM 27 C LIG 1 4.873 -1.321 -1.843 0.00 0.00 +0.013 A BRANCH 24 28 ATOM 28 C LIG 1 8.602 0.463 -0.588 0.00 0.00 +0.417 C ATOM 29 F LIG 1 8.922 1.544 -1.349 0.00 0.00 -0.166 F ATOM 30 F LIG 1 9.661 -0.390 -0.689 0.00 0.00 -0.166 F ATOM 31 F LIG 1 8.600 0.897 0.703 0.00 0.00 -0.166 F ENDBRANCH 24 28 ENDBRANCH 20 22 ENDBRANCH 5 18 BRANCH 9 32 ATOM 32 C LIG 1 -1.728 2.681 0.605 0.00 0.00 +0.268 C ATOM 33 N LIG 1 -2.835 3.309 0.010 0.00 0.00 -0.280 N ATOM 34 O LIG 1 -0.679 3.298 0.802 0.00 0.00 -0.268 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.068 2.642 -0.326 0.00 0.00 +0.078 C ATOM 36 C LIG 1 -4.104 1.550 -1.369 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -4.765 2.862 -1.647 0.00 0.00 +0.024 C ENDBRANCH 33 35 BRANCH 33 38 ATOM 38 C LIG 1 -2.803 4.767 -0.073 0.00 0.00 +0.227 C BRANCH 38 39 ATOM 39 C LIG 1 -3.293 5.406 1.161 0.00 0.00 +0.082 C ATOM 40 N LIG 1 -3.696 5.924 2.119 0.00 0.00 -0.195 NA ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 9 32 BRANCH 3 41 ATOM 41 C LIG 1 -1.303 -3.455 1.498 0.00 0.00 +0.112 C ATOM 42 C LIG 1 -2.043 -3.950 0.263 0.00 0.00 +0.025 C ENDBRANCH 3 41 BRANCH 1 43 ATOM 43 C LIG 1 -3.600 -1.362 2.478 0.00 0.00 +0.145 C BRANCH 43 45 ATOM 44 C LIG 1 -4.308 -2.342 4.684 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -3.285 -1.476 3.967 0.00 0.00 +0.020 C ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 11