REMARK Name = BDB020123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.187 -1.630 -0.155 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.927 -2.791 -0.399 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.259 -2.895 0.027 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.835 -1.807 0.708 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.125 -0.613 0.926 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.793 -0.546 0.490 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.027 -4.123 -0.220 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.064 -4.217 -1.167 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -4.774 -5.377 -1.356 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -4.441 -6.458 -0.622 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -3.431 -6.459 0.317 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.721 -5.280 0.518 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -4.450 -3.012 -2.018 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -5.034 -2.015 -1.286 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -5.348 -3.297 -3.008 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -3.391 -2.431 -2.655 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 2.061 -0.730 0.079 0.00 0.00 -0.303 N ATOM 18 H LIG 1 1.734 -0.244 0.901 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.224 -1.561 -0.628 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.578 -2.238 -1.585 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.398 -0.388 -0.390 0.00 0.00 +0.125 C BRANCH 21 25 ATOM 22 C LIG 1 1.481 3.957 -2.167 0.00 0.00 +0.044 C ATOM 23 C LIG 1 2.506 2.866 -2.218 0.00 0.00 -0.047 A ATOM 24 C LIG 1 2.458 1.812 -1.300 0.00 0.00 +0.028 A ATOM 25 C LIG 1 3.404 0.784 -1.373 0.00 0.00 +0.062 A ATOM 26 N LIG 1 4.390 0.790 -2.310 0.00 0.00 -0.258 NA ATOM 27 C LIG 1 4.411 1.810 -3.194 0.00 0.00 +0.111 A ATOM 28 C LIG 1 3.503 2.856 -3.190 0.00 0.00 +0.023 A ENDBRANCH 21 25 BRANCH 21 29 ATOM 29 C LIG 1 4.262 -0.175 0.837 0.00 0.00 +0.015 C ATOM 30 C LIG 1 5.324 0.895 0.973 0.00 0.00 +0.006 C ATOM 31 C LIG 1 4.061 0.990 1.785 0.00 0.00 +0.006 C ENDBRANCH 21 29 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 32 ATOM 32 C LIG 1 -2.800 0.529 1.666 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 N LIG 1 -2.213 1.826 1.390 0.00 0.00 -0.313 N ATOM 34 C LIG 1 -1.132 2.397 2.074 0.00 0.00 +0.204 A ATOM 35 N LIG 1 -0.458 1.945 3.070 0.00 0.00 -0.268 NA ATOM 36 H LIG 1 -0.846 1.052 3.372 0.00 0.00 +0.190 HD ATOM 37 N LIG 1 -0.889 3.592 1.393 0.00 0.00 -0.320 N ATOM 38 C LIG 1 0.166 4.505 1.754 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -1.767 3.721 0.330 0.00 0.00 +0.106 A ATOM 40 C LIG 1 -2.570 2.648 0.324 0.00 0.00 +0.107 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8