REMARK Name = BDB054516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -0.648 0.424 1.544 0.00 0.00 +0.162 C ATOM 2 N UNK A 1 -1.899 -0.295 1.769 0.00 0.00 -0.288 N ATOM 3 C UNK A 1 -2.770 -0.531 0.730 0.00 0.00 +0.239 C ATOM 4 O UNK A 1 -2.532 -0.112 -0.408 0.00 0.00 -0.273 OA ATOM 5 C UNK A 1 -2.147 -0.503 3.190 0.00 0.00 +0.109 C ATOM 6 C UNK A 1 -0.819 -0.184 3.856 0.00 0.00 +0.021 C ATOM 7 C UNK A 1 -0.216 0.879 2.940 0.00 0.00 +0.033 C ENDROOT BRANCH 1 10 ATOM 8 N UNK A 1 1.543 0.128 0.471 0.00 0.00 -0.302 N ATOM 9 H UNK A 1 1.614 1.141 0.493 0.00 0.00 +0.150 HD ATOM 10 C UNK A 1 0.407 -0.508 0.908 0.00 0.00 +0.234 C ATOM 11 O UNK A 1 0.268 -1.727 0.809 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C UNK A 1 2.634 -0.583 -0.198 0.00 0.00 +0.161 C BRANCH 12 13 ATOM 13 C UNK A 1 3.881 0.320 -0.078 0.00 0.00 +0.234 C ATOM 14 N UNK A 1 5.092 -0.339 -0.086 0.00 0.00 -0.301 N ATOM 15 H UNK A 1 5.109 -1.286 -0.449 0.00 0.00 +0.150 HD ATOM 16 O UNK A 1 3.786 1.543 0.021 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C UNK A 1 6.358 0.405 -0.154 0.00 0.00 +0.186 C BRANCH 17 18 ATOM 18 C UNK A 1 6.688 0.607 -1.635 0.00 0.00 +0.326 C ATOM 19 O UNK A 1 6.529 -0.221 -2.523 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O UNK A 1 7.198 1.822 -1.915 0.00 0.00 -0.479 OA ATOM 21 H UNK A 1 7.353 1.816 -2.882 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 C UNK A 1 7.479 -0.392 0.534 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C UNK A 1 8.799 0.332 0.609 0.00 0.00 -0.045 A ATOM 24 C UNK A 1 8.934 1.493 1.379 0.00 0.00 +0.004 A ATOM 25 C UNK A 1 10.157 2.167 1.440 0.00 0.00 +0.000 A ATOM 26 C UNK A 1 11.258 1.683 0.739 0.00 0.00 +0.000 A ATOM 27 C UNK A 1 11.137 0.523 -0.023 0.00 0.00 +0.000 A ATOM 28 C UNK A 1 9.913 -0.151 -0.086 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 30 ATOM 29 C UNK A 1 2.135 0.278 -2.571 0.00 0.00 +0.009 C ATOM 30 C UNK A 1 2.254 -0.945 -1.656 0.00 0.00 +0.012 C ATOM 31 C UNK A 1 3.201 -1.976 -2.272 0.00 0.00 +0.009 C ENDBRANCH 12 30 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 3 32 ATOM 32 C UNK A 1 -4.033 -1.369 1.002 0.00 0.00 +0.185 C BRANCH 32 33 ATOM 33 N UNK A 1 -5.034 -0.908 0.032 0.00 0.00 -0.302 N ATOM 34 H UNK A 1 -4.671 -0.445 -0.796 0.00 0.00 +0.150 HD ATOM 35 C UNK A 0 -6.374 -1.173 0.163 0.00 0.00 +0.218 C ATOM 36 O UNK A 0 -6.844 -1.744 1.145 0.00 0.00 -0.275 OA BRANCH 35 37 ATOM 37 C UNK A 0 -7.228 -0.726 -1.010 0.00 0.00 +0.131 C BRANCH 37 38 ATOM 38 C UNK A 0 -7.948 0.584 -0.750 0.00 0.00 -0.031 A ATOM 39 C UNK A 0 -7.436 1.854 -1.153 0.00 0.00 -0.014 A ATOM 40 C UNK A 0 -8.190 3.017 -0.841 0.00 0.00 -0.018 A ATOM 41 C UNK A 0 -7.717 4.285 -1.220 0.00 0.00 +0.008 A ATOM 42 C UNK A 0 -6.507 4.430 -1.899 0.00 0.00 +0.001 A ATOM 43 C UNK A 0 -5.755 3.306 -2.213 0.00 0.00 +0.001 A ATOM 44 C UNK A 0 -9.411 2.903 -0.151 0.00 0.00 +0.008 A ATOM 45 C UNK A 0 -9.896 1.662 0.244 0.00 0.00 +0.001 A ATOM 46 C UNK A 0 -6.215 2.038 -1.850 0.00 0.00 +0.009 A ATOM 47 C UNK A 0 -9.169 0.512 -0.047 0.00 0.00 +0.005 A ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 48 ATOM 48 C UNK A 1 -3.727 -2.858 0.793 0.00 0.00 +0.204 C BRANCH 48 49 ATOM 49 O UNK A 1 -2.749 -3.334 1.707 0.00 0.00 -0.284 OA BRANCH 49 50 ATOM 50 P UNK A 1 -1.684 -4.416 1.190 0.00 0.00 +0.472 P ATOM 51 O UNK A 1 -0.695 -4.938 2.166 0.00 0.00 -0.228 OA BRANCH 50 52 ATOM 52 O UNK A 1 -2.580 -5.532 0.482 0.00 0.00 -0.303 OA ATOM 53 H UNK A 1 -2.031 -6.105 -0.080 0.00 0.00 +0.222 HD ENDBRANCH 50 52 BRANCH 50 54 ATOM 54 O UNK A 1 -1.036 -3.715 -0.090 0.00 0.00 -0.303 OA ATOM 55 H UNK A 1 -0.415 -3.000 0.208 0.00 0.00 +0.222 HD ENDBRANCH 50 54 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 32 48 ENDBRANCH 3 32 TORSDOF 18