REMARK Name = BDB043417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.627 -0.875 -0.756 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.575 -0.591 -1.375 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.585 0.125 -2.088 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.777 -1.721 0.122 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.871 -1.206 -1.052 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.558 -0.606 0.211 0.00 0.00 +0.145 C BRANCH 6 7 ATOM 7 O LIG 1 -1.874 -0.972 1.412 0.00 0.00 -0.389 OA ATOM 8 H LIG 1 -2.398 -0.637 2.161 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -2.665 0.926 0.134 0.00 0.00 +0.110 C BRANCH 9 10 ATOM 10 S LIG 1 -3.951 1.560 1.278 0.00 0.00 -0.083 S BRANCH 10 11 ATOM 11 C LIG 1 -5.378 1.156 0.385 0.00 0.00 +0.192 A ATOM 12 N LIG 1 -6.654 1.330 0.842 0.00 0.00 -0.299 N ATOM 13 C LIG 1 -7.473 0.881 -0.176 0.00 0.00 +0.238 A ATOM 14 N LIG 1 -6.714 0.461 -1.173 0.00 0.00 -0.124 NA ATOM 15 N LIG 1 -5.404 0.640 -0.821 0.00 0.00 -0.122 NA BRANCH 13 16 ATOM 16 C LIG 1 -8.956 0.895 -0.111 0.00 0.00 +0.452 C ATOM 17 F LIG 1 -9.426 2.131 0.211 0.00 0.00 -0.163 F ATOM 18 F LIG 1 -9.553 0.543 -1.275 0.00 0.00 -0.163 F ATOM 19 F LIG 1 -9.423 0.051 0.846 0.00 0.00 -0.163 F ENDBRANCH 13 16 BRANCH 12 20 ATOM 20 C LIG 1 -7.080 1.867 2.120 0.00 0.00 +0.130 C BRANCH 20 21 ATOM 21 C LIG 1 -7.128 3.396 2.122 0.00 0.00 +0.057 C BRANCH 21 22 ATOM 22 C LIG 1 -7.800 3.920 3.364 0.00 0.00 -0.043 A ATOM 23 C LIG 1 -7.084 4.082 4.553 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -7.759 4.538 5.675 0.00 0.00 +0.111 A ATOM 25 N LIG 1 -9.076 4.829 5.695 0.00 0.00 -0.263 NA ATOM 26 C LIG 1 -9.748 4.678 4.533 0.00 0.00 +0.111 A ATOM 27 C LIG 1 -9.165 4.224 3.360 0.00 0.00 +0.023 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 28 ATOM 28 C LIG 1 -1.835 -2.752 -0.984 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -1.303 -3.447 -2.259 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -2.260 -3.287 -3.460 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -2.888 -4.598 -3.936 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -3.378 -5.428 -2.758 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -2.252 -5.778 -1.785 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -0.997 -4.928 -1.977 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 5 28 ENDBRANCH 2 5 BRANCH 1 35 ATOM 35 C LIG 1 1.825 -0.062 -1.298 0.00 0.00 +0.165 C BRANCH 35 37 ATOM 36 C LIG 1 4.126 0.480 -0.489 0.00 0.00 +0.234 C ATOM 37 N LIG 1 2.933 -0.186 -0.353 0.00 0.00 -0.302 N ATOM 38 H LIG 1 2.815 -0.898 0.367 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 4.329 1.262 -1.419 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 5.188 0.131 0.583 0.00 0.00 +0.166 C BRANCH 40 42 ATOM 41 C LIG 1 7.000 1.775 0.108 0.00 0.00 +0.401 C ATOM 42 N LIG 1 6.512 0.504 0.082 0.00 0.00 -0.269 N ATOM 43 H LIG 1 6.894 -0.045 -0.674 0.00 0.00 +0.153 HD ATOM 44 O LIG 1 6.559 2.697 0.773 0.00 0.00 -0.226 OA BRANCH 41 45 ATOM 45 O LIG 1 8.055 1.834 -0.737 0.00 0.00 -0.445 OA BRANCH 45 47 ATOM 46 C LIG 1 9.835 2.745 -2.000 0.00 0.00 +0.055 C ATOM 47 C LIG 1 8.777 3.077 -0.935 0.00 0.00 +0.107 C ATOM 48 C LIG 1 7.862 4.177 -1.488 0.00 0.00 +0.055 C ATOM 49 C LIG 1 9.489 3.512 0.349 0.00 0.00 +0.055 C ENDBRANCH 45 47 ENDBRANCH 41 45 ENDBRANCH 40 42 BRANCH 40 50 ATOM 50 C LIG 1 4.847 0.715 1.968 0.00 0.00 +0.067 C BRANCH 50 51 ATOM 51 C LIG 1 3.853 -0.123 2.742 0.00 0.00 -0.045 A ATOM 52 C LIG 1 2.510 0.266 2.831 0.00 0.00 +0.004 A ATOM 53 C LIG 1 1.582 -0.547 3.480 0.00 0.00 +0.000 A ATOM 54 C LIG 1 1.990 -1.745 4.063 0.00 0.00 +0.000 A ATOM 55 C LIG 1 3.327 -2.132 3.997 0.00 0.00 +0.000 A ATOM 56 C LIG 1 4.256 -1.324 3.341 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 40 50 ENDBRANCH 36 40 ENDBRANCH 35 37 BRANCH 35 57 ATOM 57 C LIG 1 2.168 -0.488 -2.740 0.00 0.00 +0.086 C BRANCH 57 58 ATOM 58 C LIG 1 3.092 -1.658 -2.839 0.00 0.00 +0.038 A ATOM 59 N LIG 1 4.367 -1.546 -3.335 0.00 0.00 -0.348 N ATOM 60 H LIG 1 4.802 -0.697 -3.675 0.00 0.00 +0.166 HD ATOM 61 C LIG 1 4.941 -2.783 -3.293 0.00 0.00 +0.196 A ATOM 62 N LIG 1 4.126 -3.670 -2.768 0.00 0.00 -0.244 NA ATOM 63 C LIG 1 2.972 -2.984 -2.485 0.00 0.00 +0.133 A ENDBRANCH 57 58 ENDBRANCH 35 57 ENDBRANCH 1 35 TORSDOF 22