REMARK Name = BDB020275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.696 1.456 0.981 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -0.359 0.422 0.946 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.669 0.894 0.995 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -1.908 2.076 1.276 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.022 -0.866 0.350 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.371 -1.390 0.858 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.416 -0.371 0.854 0.00 0.00 -0.263 N ATOM 8 C LIG 1 3.765 -0.699 0.772 0.00 0.00 +0.408 C ATOM 9 O LIG 1 4.663 0.101 1.018 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 2.057 0.916 1.448 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 0.624 1.578 -1.465 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 0.858 2.141 -0.397 0.00 0.00 +0.235 C ATOM 13 N LIG 1 1.340 3.433 -0.337 0.00 0.00 -0.309 N ATOM 14 H LIG 1 1.238 3.946 0.529 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 1.469 4.207 -1.550 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 2.092 5.521 -1.212 0.00 0.00 +0.007 A ATOM 17 S LIG 1 3.798 5.680 -1.151 0.00 0.00 -0.100 S ATOM 18 C LIG 1 3.693 7.335 -0.733 0.00 0.00 +0.045 A ATOM 19 C LIG 1 2.388 7.764 -0.642 0.00 0.00 +0.008 A ATOM 20 C LIG 1 1.462 6.716 -0.918 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -2.833 -0.097 0.728 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -4.055 0.656 0.360 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -3.989 1.579 0.805 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -4.243 0.829 -1.087 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -3.178 1.717 -1.751 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -3.481 1.960 -3.228 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -4.876 2.539 -3.431 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -5.941 1.663 -2.781 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -5.646 1.424 -1.302 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -3.100 -0.891 2.022 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 C LIG 1 -4.203 -1.964 1.907 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -4.428 -2.651 3.261 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -5.609 -3.623 3.221 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.852 -4.236 1.842 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -4.560 -4.365 1.050 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -3.888 -3.009 0.819 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 3 21 BRANCH 8 37 ATOM 37 O LIG 1 3.966 -2.022 0.392 0.00 0.00 -0.411 OA BRANCH 37 38 ATOM 38 C LIG 1 5.304 -2.416 0.246 0.00 0.00 +0.134 A ATOM 39 C LIG 1 6.082 -1.905 -0.794 0.00 0.00 +0.051 A ATOM 40 C LIG 1 7.377 -2.376 -0.907 0.00 0.00 -0.026 A ATOM 41 C LIG 1 8.427 -2.029 -1.907 0.00 0.00 +0.117 C ATOM 42 N LIG 1 9.688 -2.609 -1.375 0.00 0.00 -0.308 NA ATOM 43 H LIG 1 10.124 -1.875 -0.816 0.00 0.00 +0.123 HD ATOM 44 C LIG 1 9.279 -3.672 -0.421 0.00 0.00 +0.117 C ATOM 45 C LIG 1 7.876 -3.342 -0.033 0.00 0.00 -0.029 A ATOM 46 C LIG 1 7.096 -3.872 0.981 0.00 0.00 +0.009 A ATOM 47 C LIG 1 5.788 -3.401 1.120 0.00 0.00 +0.047 A ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 10