REMARK Name = BDB020663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.805 1.494 -1.023 0.00 0.00 +0.043 A ATOM 2 C LIG 1 1.175 0.952 0.189 0.00 0.00 -0.017 A ATOM 3 C LIG 1 2.056 0.052 1.023 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.128 1.273 0.458 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -0.816 2.085 -0.491 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -0.208 2.612 -1.634 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -1.117 3.384 -2.327 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -2.340 3.309 -1.638 0.00 0.00 +0.018 A ATOM 9 C LIG 1 -2.136 2.494 -0.545 0.00 0.00 +0.101 A ATOM 10 C LIG 1 1.150 2.292 -1.882 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.710 3.966 -1.981 0.00 0.00 +0.070 A ATOM 12 N LIG 1 -4.035 4.783 -3.035 0.00 0.00 -0.267 N ATOM 13 C LIG 1 -3.177 5.258 -4.093 0.00 0.00 +0.173 C ATOM 14 N LIG 1 -5.330 5.170 -3.032 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -5.831 4.593 -1.940 0.00 0.00 +0.135 A ATOM 16 C LIG 1 -4.872 3.833 -1.250 0.00 0.00 +0.049 A ENDBRANCH 8 11 BRANCH 1 19 ATOM 17 N LIG 1 3.319 0.136 -2.265 0.00 0.00 -0.307 N ATOM 18 H LIG 1 2.486 -0.395 -2.500 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 3.216 1.188 -1.390 0.00 0.00 +0.245 C ATOM 20 O LIG 1 4.157 1.810 -0.914 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 4.589 -0.473 -2.589 0.00 0.00 +0.145 C BRANCH 21 28 ATOM 22 C LIG 1 5.238 -5.152 0.808 0.00 0.00 +0.063 C ATOM 23 C LIG 1 5.145 -3.900 -0.009 0.00 0.00 +0.016 A ATOM 24 N LIG 1 4.254 -3.900 -1.053 0.00 0.00 -0.326 N ATOM 25 H LIG 1 3.685 -4.718 -1.235 0.00 0.00 +0.169 HD ATOM 26 C LIG 1 4.032 -2.831 -1.884 0.00 0.00 +0.254 A ATOM 27 O LIG 1 3.195 -2.882 -2.781 0.00 0.00 -0.268 OA ATOM 28 C LIG 1 4.851 -1.598 -1.631 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.735 -1.611 -0.608 0.00 0.00 -0.039 A ATOM 30 C LIG 1 6.626 -0.467 -0.208 0.00 0.00 +0.044 C ATOM 31 C LIG 1 5.873 -2.799 0.225 0.00 0.00 +0.024 A ENDBRANCH 21 28 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 4 32 ATOM 32 C LIG 1 -0.812 0.809 1.757 0.00 0.00 +0.101 C ATOM 33 C LIG 1 -1.694 1.837 2.493 0.00 0.00 +0.031 C BRANCH 32 34 ATOM 34 N LIG 1 -1.364 -0.558 1.654 0.00 0.00 -0.292 NA ATOM 35 C LIG 1 -2.490 -0.724 0.725 0.00 0.00 +0.100 C ATOM 36 C LIG 1 -2.982 -2.192 0.643 0.00 0.00 +0.100 C ATOM 37 N LIG 1 -3.287 -2.826 1.943 0.00 0.00 -0.292 NA ATOM 38 C LIG 1 -2.131 -2.628 2.839 0.00 0.00 +0.100 C ATOM 39 C LIG 1 -1.664 -1.159 2.966 0.00 0.00 +0.100 C BRANCH 37 40 ATOM 40 C LIG 1 -4.566 -2.314 2.505 0.00 0.00 +0.198 C BRANCH 40 41 ATOM 41 C LIG 1 -5.058 -2.871 3.858 0.00 0.00 +0.402 C ATOM 42 F LIG 1 -6.327 -2.459 4.097 0.00 0.00 -0.169 F ATOM 43 F LIG 1 -4.299 -2.422 4.885 0.00 0.00 -0.169 F ATOM 44 F LIG 1 -5.057 -4.221 3.892 0.00 0.00 -0.169 F ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 32 34 ENDBRANCH 4 32 TORSDOF 8