REMARK Name = BDB042919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.171 0.139 -0.516 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.092 1.056 -0.095 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.206 0.279 -0.373 0.00 0.00 +0.013 C ATOM 4 C LIG 1 1.254 1.039 -1.243 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.854 1.512 0.020 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 1.308 0.339 0.723 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -0.219 -1.099 -0.866 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -1.608 -0.841 -1.449 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.554 -0.038 -1.097 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.384 0.715 -0.919 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -3.421 2.050 -1.132 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -4.585 2.553 -1.573 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -5.708 1.850 -1.810 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.692 0.522 -1.567 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.595 -1.398 -0.873 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.323 -2.067 0.713 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -4.987 -1.765 0.398 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -3.981 -2.002 1.347 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -4.304 -2.529 2.598 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -5.625 -2.860 2.880 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.928 -3.411 4.062 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.633 -2.657 1.944 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -8.466 -1.056 -0.098 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -7.394 -1.942 -0.286 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -7.297 -2.690 -1.261 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -8.693 -0.052 0.976 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -7.484 0.770 1.418 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -9.441 -0.633 2.178 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -9.178 -0.161 -2.302 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -9.498 -1.096 -1.144 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 3.328 1.651 -0.025 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 3.723 2.561 1.188 0.00 0.00 -0.000 C ATOM 33 C LIG 1 4.922 3.475 0.899 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.938 1.809 2.505 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 4.137 0.331 -0.169 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 5.620 0.532 -0.500 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 6.291 -0.787 -0.903 0.00 0.00 +0.081 C BRANCH 37 38 ATOM 38 N LIG 1 7.678 -0.595 -1.328 0.00 0.00 -0.313 NA ATOM 39 H LIG 1 8.019 -1.458 -1.762 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C LIG 1 8.583 -0.286 -0.206 0.00 0.00 +0.114 C BRANCH 40 41 ATOM 41 C LIG 1 10.067 -0.272 -0.649 0.00 0.00 +0.157 C BRANCH 41 42 ATOM 42 O LIG 1 10.493 -1.579 -1.078 0.00 0.00 -0.376 OA ATOM 43 C LIG 1 10.833 -2.445 -0.001 0.00 0.00 +0.194 C ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 10.329 0.705 -1.808 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 O LIG 1 9.755 1.986 -1.578 0.00 0.00 -0.392 OA ATOM 46 H LIG 1 8.803 1.882 -1.769 0.00 0.00 +0.210 HD ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 17