REMARK Name = BDB037534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.707 -0.395 1.425 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.193 -1.279 0.456 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -2.527 -1.512 0.197 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.564 -2.642 -0.668 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.310 -3.054 -0.934 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -3.619 -0.713 0.815 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.122 -0.071 2.126 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.514 -2.045 -0.485 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -1.647 0.413 2.087 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -1.308 1.428 2.708 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -3.770 -3.335 -1.171 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.703 -4.035 -2.369 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -2.559 -4.169 -3.280 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -3.029 -5.229 -4.288 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -4.540 -5.035 -4.332 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -4.880 -4.708 -2.888 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -4.830 -3.274 -0.546 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -2.238 -2.898 -3.968 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -1.997 -1.903 -4.517 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 -4.072 0.256 -0.275 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -5.363 0.102 -0.816 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -5.835 0.963 -1.807 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -5.020 1.987 -2.267 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -5.472 2.817 -3.216 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -3.742 2.165 -1.754 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -3.268 1.305 -0.760 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 0.728 -1.820 -1.140 0.00 0.00 +0.071 A ATOM 28 C LIG 1 1.247 -0.523 -1.263 0.00 0.00 +0.073 A ATOM 29 C LIG 1 2.454 -0.320 -1.931 0.00 0.00 +0.123 A ATOM 30 C LIG 1 3.108 -1.393 -2.537 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.579 -2.679 -2.447 0.00 0.00 +0.006 A ATOM 32 C LIG 1 1.388 -2.895 -1.753 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 3.017 0.915 -2.104 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 3.196 1.672 -0.902 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 4.400 1.188 -0.089 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 5.703 1.291 -0.893 0.00 0.00 +0.087 C BRANCH 36 37 ATOM 37 N LIG 1 6.856 0.772 -0.140 0.00 0.00 -0.302 NA ATOM 38 C LIG 1 7.939 0.382 -1.059 0.00 0.00 +0.085 C ATOM 39 C LIG 1 9.233 0.108 -0.297 0.00 0.00 +0.027 C ATOM 40 C LIG 1 9.726 1.405 0.357 0.00 0.00 +0.020 C ATOM 41 C LIG 1 10.721 1.151 1.512 0.00 0.00 +0.169 C ATOM 42 O LIG 1 11.847 1.483 0.663 0.00 0.00 -0.379 OA ATOM 43 C LIG 1 10.952 2.051 -0.324 0.00 0.00 +0.169 C ATOM 44 C LIG 1 8.601 2.404 0.638 0.00 0.00 +0.027 C ATOM 45 C LIG 1 7.302 1.659 0.947 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 46 ATOM 46 N LIG 1 -3.967 1.017 2.625 0.00 0.00 -0.299 N ATOM 47 H LIG 1 -3.586 1.954 2.560 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 -5.255 0.801 3.048 0.00 0.00 +0.245 C ATOM 49 O LIG 1 -5.788 -0.301 3.025 0.00 0.00 -0.270 OA BRANCH 48 50 ATOM 50 C LIG 1 -6.014 1.995 3.511 0.00 0.00 +0.037 A ATOM 51 C LIG 1 -7.410 1.983 3.380 0.00 0.00 +0.025 A ATOM 52 C LIG 1 -8.179 3.080 3.800 0.00 0.00 +0.056 A ATOM 53 C LIG 1 -7.528 4.183 4.374 0.00 0.00 +0.012 A ATOM 54 C LIG 1 -6.139 4.192 4.519 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -5.382 3.100 4.092 0.00 0.00 +0.013 A BRANCH 52 56 ATOM 56 C LIG 1 -9.683 3.052 3.673 0.00 0.00 +0.417 C ATOM 57 F LIG 1 -10.232 4.295 3.567 0.00 0.00 -0.166 F ATOM 58 F LIG 1 -10.115 2.364 2.580 0.00 0.00 -0.166 F ATOM 59 F LIG 1 -10.282 2.469 4.747 0.00 0.00 -0.166 F ENDBRANCH 52 56 ENDBRANCH 48 50 ENDBRANCH 7 46 BRANCH 1 61 ATOM 60 C LIG 1 0.848 -0.829 3.308 0.00 0.00 +0.025 C ATOM 61 C LIG 1 0.681 -0.306 1.885 0.00 0.00 +0.112 C ENDBRANCH 1 61 TORSDOF 13