REMARK Name = BDB052777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.229 -1.682 0.034 0.00 0.00 +0.096 C ATOM 2 C LIG 1 1.092 -1.801 -0.764 0.00 0.00 +0.033 C ATOM 3 C LIG 1 1.395 -3.264 -1.153 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.627 -4.267 -0.296 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -0.820 -4.093 -0.395 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -1.280 -4.575 0.378 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.258 -2.698 -0.469 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 2.218 -1.116 0.009 0.00 0.00 -0.043 A ATOM 9 C LIG 1 2.534 0.219 -0.286 0.00 0.00 +0.007 A ATOM 10 C LIG 1 3.506 0.901 0.448 0.00 0.00 +0.046 A ATOM 11 C LIG 1 4.189 0.269 1.487 0.00 0.00 +0.121 A ATOM 12 C LIG 1 3.886 -1.056 1.788 0.00 0.00 +0.046 A ATOM 13 C LIG 1 2.907 -1.742 1.057 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 5.102 1.059 2.124 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 6.011 0.467 3.056 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 7.150 -0.275 2.349 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 8.130 0.645 1.831 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 7.967 0.902 0.491 0.00 0.00 +0.157 A ATOM 19 C LIG 1 8.291 -0.043 -0.493 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 8.955 -1.590 -0.097 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 8.127 0.261 -1.850 0.00 0.00 +0.027 A ATOM 22 C LIG 1 7.675 1.524 -2.248 0.00 0.00 -0.047 A ATOM 23 C LIG 1 7.471 1.835 -3.701 0.00 0.00 +0.044 C ATOM 24 C LIG 1 7.386 2.479 -1.266 0.00 0.00 +0.027 A ATOM 25 C LIG 1 7.552 2.178 0.091 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 7.252 3.436 1.240 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -1.407 0.316 1.001 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -0.842 -0.288 -0.125 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -0.888 0.242 -1.241 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -1.427 -0.283 2.317 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -0.162 -0.436 3.129 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -1.217 0.516 3.583 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -2.175 1.555 0.811 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -5.627 0.299 -0.243 0.00 0.00 -0.044 A ATOM 35 C LIG 1 -4.252 0.572 -0.211 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -3.671 1.317 0.835 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -4.511 1.802 1.849 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -3.928 2.748 3.173 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -5.884 1.538 1.821 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -6.439 0.791 0.782 0.00 0.00 +0.005 A BRANCH 34 41 ATOM 41 C LIG 1 -6.232 -0.493 -1.380 0.00 0.00 +0.076 C BRANCH 41 42 ATOM 42 C LIG 1 -6.529 0.370 -2.610 0.00 0.00 +0.238 C BRANCH 42 43 ATOM 43 O LIG 1 -7.502 1.393 -2.338 0.00 0.00 -0.450 OA BRANCH 43 47 ATOM 44 C LIG 1 -11.007 1.961 -1.928 0.00 0.00 +0.131 C ATOM 45 N LIG 1 -9.574 2.050 -1.959 0.00 0.00 -0.284 N ATOM 46 H LIG 1 -9.114 2.950 -1.982 0.00 0.00 +0.152 HD ATOM 47 C LIG 1 -8.789 0.979 -2.264 0.00 0.00 +0.400 C ATOM 48 O LIG 1 -9.182 -0.166 -2.434 0.00 0.00 -0.226 OA ENDBRANCH 43 47 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 14