REMARK Name = BDB052757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.009 -1.399 -0.908 0.00 0.00 +0.033 C ATOM 2 C LIG 1 1.678 -0.019 -1.125 0.00 0.00 +0.096 C ATOM 3 C LIG 1 3.018 -0.194 -1.846 0.00 0.00 +0.094 C ATOM 4 N LIG 1 2.924 -0.837 -3.159 0.00 0.00 -0.315 NA ATOM 5 H LIG 1 2.991 -0.145 -3.905 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 1.719 -1.643 -3.348 0.00 0.00 +0.081 C ATOM 7 C LIG 1 1.293 -2.369 -2.075 0.00 0.00 +0.024 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 -3.204 -0.823 0.017 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -2.763 -0.750 -1.306 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -1.415 -0.942 -1.623 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.480 -1.219 -0.619 0.00 0.00 -0.043 A ATOM 12 C LIG 1 -0.932 -1.287 0.709 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.283 -1.095 1.024 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 -4.544 -0.606 0.185 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.044 -0.633 1.524 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 -6.543 -0.341 1.492 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 -7.228 -1.499 0.985 0.00 0.00 -0.486 OA BRANCH 17 23 ATOM 18 C LIG 1 -12.881 -0.972 1.356 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -11.392 -1.127 1.257 0.00 0.00 -0.047 A ATOM 20 C LIG 1 -10.659 -1.686 2.309 0.00 0.00 +0.027 A ATOM 21 C LIG 1 -9.267 -1.807 2.218 0.00 0.00 +0.084 A ATOM 22 CL LIG 1 -8.425 -2.539 3.538 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 -8.588 -1.343 1.085 0.00 0.00 +0.157 A ATOM 24 C LIG 1 -9.320 -0.800 0.025 0.00 0.00 +0.084 A ATOM 25 CL LIG 1 -8.554 -0.265 -1.428 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 -10.712 -0.680 0.117 0.00 0.00 +0.027 A ENDBRANCH 17 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 1.941 0.695 0.205 0.00 0.00 +0.221 C ATOM 28 N LIG 1 2.043 2.090 0.186 0.00 0.00 -0.294 N ATOM 29 O LIG 1 2.138 0.050 1.239 0.00 0.00 -0.275 OA BRANCH 28 30 ATOM 30 C LIG 1 1.722 2.926 -0.947 0.00 0.00 +0.077 C ATOM 31 C LIG 1 0.328 2.982 -1.522 0.00 0.00 +0.024 C ATOM 32 C LIG 1 0.875 4.173 -0.810 0.00 0.00 +0.024 C ENDBRANCH 28 30 BRANCH 28 33 ATOM 33 C LIG 1 2.481 2.753 1.426 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 3.953 2.589 1.752 0.00 0.00 -0.012 A ATOM 35 C LIG 1 4.419 2.726 3.070 0.00 0.00 +0.046 A ATOM 36 CL LIG 1 3.361 3.116 4.381 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 5.776 2.568 3.370 0.00 0.00 +0.020 A ATOM 38 C LIG 1 6.693 2.281 2.360 0.00 0.00 +0.005 A ATOM 39 C LIG 1 6.265 2.168 1.035 0.00 0.00 -0.046 A ATOM 40 C LIG 1 4.902 2.345 0.741 0.00 0.00 +0.010 A BRANCH 39 41 ATOM 41 C LIG 1 7.255 1.839 -0.061 0.00 0.00 +0.050 C BRANCH 41 42 ATOM 42 C LIG 1 7.027 0.471 -0.732 0.00 0.00 +0.086 C BRANCH 42 43 ATOM 43 N LIG 1 7.114 -0.630 0.229 0.00 0.00 -0.313 NA ATOM 44 H LIG 1 6.426 -0.463 0.969 0.00 0.00 +0.122 HD BRANCH 43 45 ATOM 45 C LIG 1 6.946 -1.993 -0.291 0.00 0.00 +0.054 C ATOM 46 C LIG 1 6.422 -2.325 -1.659 0.00 0.00 +0.020 C ATOM 47 C LIG 1 7.878 -2.522 -1.346 0.00 0.00 +0.020 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 2 27 TORSDOF 14