REMARK Name = BDB037724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.358 -2.512 0.591 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.910 -1.903 0.659 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.155 -0.566 0.400 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -2.561 -0.463 0.270 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -3.152 -1.638 0.495 0.00 0.00 -0.169 NA ATOM 6 C LIG 1 -0.052 0.427 0.204 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.241 -0.158 0.823 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.160 -2.473 0.905 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.479 -1.654 0.482 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.614 -2.078 0.251 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.089 0.818 -1.263 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.129 2.188 -1.596 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.177 2.601 -2.929 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.178 1.651 -3.940 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.226 2.049 -5.218 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.126 0.296 -3.645 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.075 -0.120 -2.313 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.514 -3.649 1.620 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -1.663 -4.183 2.593 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -2.039 -5.328 3.300 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.272 -5.930 3.051 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.140 -5.380 2.110 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.769 -4.236 1.402 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.451 0.675 0.786 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.023 0.633 1.620 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.151 0.923 -0.376 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.793 0.572 -1.490 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.457 1.621 -0.214 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.456 1.398 -1.171 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.704 2.033 -1.066 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.926 2.916 0.003 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.929 3.151 0.951 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.695 2.508 0.844 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.772 1.803 -2.108 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.721 0.563 -2.667 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.687 2.687 -3.139 0.00 0.00 -0.166 F ATOM 37 F LIG 1 9.034 1.932 -1.609 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 1.462 -4.717 1.113 0.00 0.00 +0.025 C ATOM 39 C LIG 1 0.557 -3.912 0.186 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -3.395 0.710 -0.134 0.00 0.00 +0.077 C BRANCH 40 41 ATOM 41 C LIG 1 -3.546 1.734 0.989 0.00 0.00 +0.122 C BRANCH 41 42 ATOM 42 N LIG 1 -4.403 2.884 0.565 0.00 0.00 -0.267 N BRANCH 42 43 ATOM 43 C LIG 1 -5.665 3.035 0.998 0.00 0.00 +0.169 C ATOM 44 N LIG 1 -6.740 3.199 1.395 0.00 0.00 -0.174 NA ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -3.704 3.916 -0.263 0.00 0.00 +0.144 C BRANCH 45 46 ATOM 46 C LIG 1 -4.185 3.901 -1.721 0.00 0.00 +0.175 C BRANCH 46 47 ATOM 47 O LIG 1 -5.563 4.234 -1.855 0.00 0.00 -0.393 OA ATOM 48 H LIG 1 -5.784 4.936 -1.219 0.00 0.00 +0.209 HD ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 13