REMARK Name = BDB033977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.663 -2.462 0.299 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.306 -2.248 -0.663 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.447 -2.983 -1.347 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.675 -1.881 1.382 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.747 -3.475 -0.114 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 -3.283 -5.003 1.072 0.00 0.00 +0.213 C ATOM 7 N LIG 1 -2.520 -3.861 1.061 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -2.733 -3.115 1.719 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -3.240 -5.837 0.173 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 -5.007 -6.379 2.289 0.00 0.00 +0.013 C ATOM 11 C LIG 1 -4.158 -5.121 2.303 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 -2.619 -2.923 -1.253 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 -3.321 -1.650 -0.876 0.00 0.00 +0.082 A ATOM 14 S LIG 1 -2.830 -0.151 -1.557 0.00 0.00 -0.072 S ATOM 15 C LIG 1 -4.039 0.663 -0.642 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -4.743 -0.274 0.113 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -5.792 0.174 0.938 0.00 0.00 +0.029 A ATOM 18 C LIG 1 -6.106 1.538 0.988 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -5.392 2.475 0.230 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -4.343 2.035 -0.598 0.00 0.00 +0.021 A ATOM 21 N LIG 1 -4.327 -1.588 -0.030 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 -5.725 3.957 0.282 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -7.138 4.233 -0.239 0.00 0.00 +0.012 C ATOM 24 C LIG 1 -5.541 4.529 1.690 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 1.455 -1.368 -0.407 0.00 0.00 +0.094 C BRANCH 25 26 ATOM 26 C LIG 1 2.513 -2.053 0.494 0.00 0.00 +0.059 C BRANCH 26 27 ATOM 27 C LIG 1 3.072 -3.349 -0.053 0.00 0.00 -0.046 A ATOM 28 C LIG 1 4.235 -3.356 -0.834 0.00 0.00 +0.004 A ATOM 29 C LIG 1 4.731 -4.553 -1.354 0.00 0.00 +0.000 A ATOM 30 C LIG 1 4.074 -5.754 -1.094 0.00 0.00 +0.000 A ATOM 31 C LIG 1 2.925 -5.761 -0.306 0.00 0.00 +0.000 A ATOM 32 C LIG 1 2.428 -4.566 0.215 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 C LIG 1 2.025 -0.856 -1.751 0.00 0.00 +0.126 C BRANCH 33 34 ATOM 34 N LIG 1 3.156 0.048 -1.639 0.00 0.00 -0.313 N ATOM 35 H LIG 1 3.999 -0.180 -2.151 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 3.004 1.341 -1.182 0.00 0.00 +0.214 C ATOM 37 O LIG 1 1.946 1.780 -0.749 0.00 0.00 -0.276 OA BRANCH 36 38 ATOM 38 C LIG 1 4.287 2.143 -1.250 0.00 0.00 +0.111 C BRANCH 38 39 ATOM 39 C LIG 1 4.061 3.593 -0.817 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 N LIG 1 5.292 4.393 -0.939 0.00 0.00 -0.298 NA ATOM 41 C LIG 1 4.966 5.837 -0.984 0.00 0.00 +0.112 C ATOM 42 C LIG 1 6.197 6.702 -0.678 0.00 0.00 +0.175 C ATOM 43 O LIG 1 6.704 6.507 0.650 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 6.364 5.227 1.198 0.00 0.00 +0.175 C ATOM 45 C LIG 1 6.276 4.120 0.134 0.00 0.00 +0.112 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 25 33 ENDBRANCH 2 25 TORSDOF 14