REMARK Name = BDB005209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.621 -0.471 0.958 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.794 0.226 0.453 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -2.976 -0.341 0.968 0.00 0.00 +0.032 A ATOM 4 C LIG 1 -4.240 0.182 0.629 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -4.233 1.259 -0.241 0.00 0.00 +0.122 A ATOM 6 N LIG 1 -3.126 1.819 -0.762 0.00 0.00 -0.239 NA ATOM 7 S LIG 1 -2.618 -1.699 1.982 0.00 0.00 -0.095 S ATOM 8 C LIG 1 -1.913 1.331 -0.435 0.00 0.00 +0.125 A ATOM 9 C LIG 1 -0.944 -1.523 1.785 0.00 0.00 +0.055 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 3.487 0.415 0.194 0.00 0.00 +0.035 A ATOM 11 C LIG 1 2.903 -0.740 -0.329 0.00 0.00 +0.024 A ATOM 12 C LIG 1 1.558 -1.035 -0.076 0.00 0.00 +0.010 A ATOM 13 C LIG 1 0.780 -0.172 0.701 0.00 0.00 -0.017 A ATOM 14 C LIG 1 1.357 0.988 1.223 0.00 0.00 +0.010 A ATOM 15 C LIG 1 2.701 1.279 0.967 0.00 0.00 +0.024 A BRANCH 10 19 ATOM 16 N LIG 1 6.981 0.798 -0.763 0.00 0.00 -0.269 N ATOM 17 H LIG 1 6.861 1.795 -0.669 0.00 0.00 +0.156 HD ATOM 18 C LIG 1 5.831 0.033 -0.621 0.00 0.00 +0.308 C ATOM 19 N LIG 1 4.829 0.788 -0.025 0.00 0.00 -0.269 N ATOM 20 H LIG 1 5.130 1.635 0.431 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 5.715 -1.133 -0.970 0.00 0.00 -0.252 OA BRANCH 16 25 ATOM 22 C LIG 1 10.834 -0.315 -2.107 0.00 0.00 +0.120 A ATOM 23 C LIG 1 9.873 -1.299 -1.875 0.00 0.00 +0.047 A ATOM 24 C LIG 1 8.589 -0.963 -1.432 0.00 0.00 +0.027 A ATOM 25 C LIG 1 8.245 0.371 -1.219 0.00 0.00 +0.035 A ATOM 26 C LIG 1 9.213 1.358 -1.444 0.00 0.00 +0.027 A ATOM 27 C LIG 1 10.499 1.020 -1.888 0.00 0.00 +0.047 A BRANCH 22 29 ATOM 28 C LIG 1 13.052 0.185 -2.800 0.00 0.00 +0.277 C ATOM 29 O LIG 1 12.044 -0.782 -2.536 0.00 0.00 -0.495 OA ENDBRANCH 22 29 ENDBRANCH 16 25 ENDBRANCH 10 19 ENDBRANCH 1 13 BRANCH 4 30 ATOM 30 C LIG 1 -5.473 -0.360 1.153 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -6.580 -0.655 0.387 0.00 0.00 +0.117 A ATOM 32 N LIG 1 -7.535 -1.111 1.251 0.00 0.00 -0.268 N ATOM 33 N LIG 1 -7.125 -1.136 2.535 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 -5.873 -0.673 2.472 0.00 0.00 +0.143 A BRANCH 32 35 ATOM 35 C LIG 1 -8.864 -1.586 0.910 0.00 0.00 +0.177 C BRANCH 35 36 ATOM 36 C LIG 1 -9.902 -0.467 0.691 0.00 0.00 +0.080 C ATOM 37 C LIG 1 -9.941 0.548 1.837 0.00 0.00 +0.043 C ATOM 38 C LIG 1 -11.287 -1.100 0.512 0.00 0.00 +0.043 C BRANCH 36 39 ATOM 39 O LIG 1 -9.598 0.224 -0.529 0.00 0.00 -0.387 OA ATOM 40 H LIG 1 -10.221 0.968 -0.616 0.00 0.00 +0.210 HD ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 4 30 BRANCH 8 41 ATOM 41 N LIG 1 -0.842 1.970 -1.044 0.00 0.00 -0.343 N ATOM 42 H LIG 1 -1.179 2.522 -1.826 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -0.051 1.372 -1.240 0.00 0.00 +0.144 HD ENDBRANCH 8 41 TORSDOF 9