REMARK Name = BDB020266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.717 1.194 -0.166 0.00 0.00 +0.179 C ATOM 2 N LIG 1 0.322 0.777 -0.495 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.662 1.018 0.450 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.343 1.423 1.578 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.194 -0.145 -1.629 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.204 -1.300 -1.538 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.571 -0.846 -1.329 0.00 0.00 -0.263 N ATOM 8 C LIG 1 3.589 -1.786 -1.322 0.00 0.00 +0.408 C ATOM 9 O LIG 1 3.381 -2.985 -1.480 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 2.775 0.588 -1.117 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 2.250 3.322 -1.247 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 1.832 2.733 -0.252 0.00 0.00 +0.235 C ATOM 13 N LIG 1 1.363 3.402 0.858 0.00 0.00 -0.309 N ATOM 14 H LIG 1 0.760 2.866 1.487 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 1.180 4.831 0.818 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 0.744 5.296 2.168 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -0.925 5.423 2.540 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -0.596 5.966 4.127 0.00 0.00 +0.045 A ATOM 19 C LIG 1 0.756 6.049 4.375 0.00 0.00 +0.008 A ATOM 20 C LIG 1 1.531 5.661 3.244 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -2.177 0.834 0.143 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -2.763 -0.313 0.877 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -2.652 -0.088 1.870 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.181 -1.639 0.643 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -2.876 -2.374 -0.512 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -2.321 -3.788 -0.693 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -2.432 -4.605 0.589 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -1.781 -3.887 1.766 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -2.331 -2.472 1.936 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -2.669 1.114 -1.289 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 C LIG 1 -4.059 1.787 -1.372 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -5.189 0.906 -0.806 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -6.572 1.225 -1.382 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -6.685 2.675 -1.828 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -5.665 3.008 -2.917 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -4.374 2.191 -2.819 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 3 21 BRANCH 8 37 ATOM 37 O LIG 1 4.841 -1.209 -1.163 0.00 0.00 -0.409 OA BRANCH 37 38 ATOM 38 C LIG 1 5.841 -2.158 -0.897 0.00 0.00 +0.159 A ATOM 39 C LIG 1 5.978 -2.659 0.403 0.00 0.00 +0.113 A ATOM 40 C LIG 1 7.017 -3.592 0.614 0.00 0.00 +0.004 A ATOM 41 C LIG 1 7.176 -4.123 1.902 0.00 0.00 +0.011 A ATOM 42 C LIG 1 6.327 -3.724 2.928 0.00 0.00 +0.020 A ATOM 43 C LIG 1 5.345 -2.799 2.633 0.00 0.00 +0.111 A ATOM 44 C LIG 1 7.868 -3.969 -0.444 0.00 0.00 +0.010 A ATOM 45 C LIG 1 7.708 -3.425 -1.720 0.00 0.00 +0.004 A ATOM 46 N LIG 1 5.160 -2.262 1.408 0.00 0.00 -0.251 NA ATOM 47 C LIG 1 6.692 -2.507 -1.950 0.00 0.00 +0.048 A ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 10