REMARK Name = BDB040161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.846 -0.722 0.389 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.222 -1.543 0.030 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.293 -2.532 -0.678 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.409 -1.000 0.707 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.711 -1.464 0.663 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.687 -0.789 1.417 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.298 0.319 2.210 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.970 0.795 2.226 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.032 0.108 1.456 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.432 0.353 1.269 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.747 -2.299 -1.035 0.00 0.00 +0.121 A ATOM 12 N LIG 1 2.476 -2.045 -0.708 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 2.187 -0.939 0.004 0.00 0.00 +0.130 A ATOM 14 C LIG 1 3.192 -0.039 0.376 0.00 0.00 +0.048 A ATOM 15 C LIG 1 4.538 -0.267 0.033 0.00 0.00 -0.030 A ATOM 16 C LIG 1 4.786 -1.444 -0.690 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 5.737 0.742 0.407 0.00 0.00 +0.049 C ATOM 18 C LIG 1 6.929 0.123 1.211 0.00 0.00 +0.174 C ATOM 19 O LIG 1 6.945 1.276 2.102 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.584 1.581 1.710 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 6.067 1.626 -0.820 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 7.507 1.943 -1.028 0.00 0.00 +0.134 A ATOM 23 N LIG 1 8.185 3.030 -0.542 0.00 0.00 -0.320 N ATOM 24 C LIG 1 7.695 4.113 0.266 0.00 0.00 +0.151 C ATOM 25 C LIG 1 9.473 2.890 -0.969 0.00 0.00 +0.224 A ATOM 26 N LIG 1 9.585 1.796 -1.685 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 8.351 1.200 -1.722 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 N LIG 1 3.974 -3.465 -1.769 0.00 0.00 -0.329 N ATOM 29 H LIG 1 3.027 -3.812 -1.950 0.00 0.00 +0.147 HD BRANCH 28 31 ATOM 30 C LIG 1 5.666 -5.190 -2.002 0.00 0.00 +0.024 C ATOM 31 C LIG 1 4.737 -4.475 -1.038 0.00 0.00 +0.099 C ENDBRANCH 28 31 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 -1.572 1.980 3.067 0.00 0.00 +0.418 C ATOM 33 F LIG 1 -0.819 2.877 2.368 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -0.811 1.614 4.140 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -2.626 2.683 3.572 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 -5.122 -1.282 1.381 0.00 0.00 +0.120 C BRANCH 36 37 ATOM 37 N LIG 1 -6.101 -0.460 0.658 0.00 0.00 -0.293 NA ATOM 38 C LIG 1 -5.776 -0.084 -0.742 0.00 0.00 +0.074 C ATOM 39 C LIG 1 -6.177 1.402 -1.083 0.00 0.00 +0.103 C ATOM 40 N LIG 1 -7.537 1.764 -0.666 0.00 0.00 -0.303 NA ATOM 41 C LIG 1 -7.839 3.155 -0.934 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -7.809 1.391 0.731 0.00 0.00 +0.099 C ATOM 43 C LIG 1 -6.655 0.647 1.450 0.00 0.00 +0.100 C BRANCH 38 44 ATOM 44 C LIG 1 -6.378 -1.076 -1.793 0.00 0.00 +0.001 C ATOM 45 C LIG 1 -7.888 -1.309 -1.670 0.00 0.00 +0.009 C ATOM 46 C LIG 1 -5.665 -2.434 -1.801 0.00 0.00 +0.009 C ENDBRANCH 38 44 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 10