REMARK Name = BDB038458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.415 -0.951 0.348 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.723 -1.334 -0.361 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.870 -1.853 -1.452 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.876 -0.968 0.473 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.223 -1.140 0.207 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.142 -0.696 1.166 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.671 -0.088 2.357 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.297 0.077 2.614 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.410 -0.377 1.642 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.083 -0.337 1.619 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.189 -2.035 -1.687 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -1.939 -1.813 -1.249 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.741 -1.159 -0.090 0.00 0.00 +0.131 A ATOM 14 C LIG 1 -2.818 -0.686 0.657 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -4.128 -0.895 0.206 0.00 0.00 -0.011 A ATOM 16 C LIG 1 -4.299 -1.613 -0.979 0.00 0.00 +0.052 A BRANCH 15 17 ATOM 17 C LIG 1 -5.288 -0.366 0.952 0.00 0.00 -0.007 A ATOM 18 C LIG 1 -6.253 0.492 0.367 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -7.358 0.920 1.122 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -7.506 0.536 2.454 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.558 -0.291 3.043 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -5.464 -0.741 2.300 0.00 0.00 +0.009 A BRANCH 18 23 ATOM 23 C LIG 1 -6.166 0.950 -1.020 0.00 0.00 +0.164 A ATOM 24 N LIG 1 -5.232 1.816 -1.534 0.00 0.00 -0.317 N ATOM 25 C LIG 1 -4.175 2.502 -0.844 0.00 0.00 +0.152 C ATOM 26 C LIG 1 -5.513 1.940 -2.861 0.00 0.00 +0.225 A ATOM 27 N LIG 1 -6.564 1.215 -3.157 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -6.985 0.605 -1.998 0.00 0.00 -0.129 NA ENDBRANCH 18 23 ENDBRANCH 15 17 BRANCH 11 29 ATOM 29 N LIG 1 -3.285 -2.741 -2.884 0.00 0.00 -0.329 N ATOM 30 H LIG 1 -2.312 -2.879 -3.164 0.00 0.00 +0.147 HD BRANCH 29 32 ATOM 31 C LIG 1 -5.327 -2.925 -4.209 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -4.076 -2.107 -3.935 0.00 0.00 +0.099 C ENDBRANCH 29 32 ENDBRANCH 11 29 ENDBRANCH 1 13 BRANCH 8 33 ATOM 33 C LIG 1 1.799 0.733 3.872 0.00 0.00 +0.418 C ATOM 34 F LIG 1 2.774 1.049 4.764 0.00 0.00 -0.166 F ATOM 35 F LIG 1 1.127 1.889 3.614 0.00 0.00 -0.166 F ATOM 36 F LIG 1 0.915 -0.058 4.544 0.00 0.00 -0.166 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 5.629 -0.840 0.930 0.00 0.00 +0.116 C BRANCH 37 38 ATOM 38 N LIG 1 6.239 0.470 0.751 0.00 0.00 -0.307 NA ATOM 39 H LIG 1 5.813 0.954 -0.036 0.00 0.00 +0.123 HD BRANCH 38 40 ATOM 40 C LIG 1 7.702 0.415 0.611 0.00 0.00 +0.082 C ATOM 41 C LIG 1 8.352 1.821 0.648 0.00 0.00 +0.131 C ATOM 42 C LIG 1 8.084 2.398 -0.740 0.00 0.00 +0.033 C ATOM 43 C LIG 1 8.026 1.189 -1.676 0.00 0.00 +0.004 C ATOM 44 C LIG 1 8.151 -0.047 -0.781 0.00 0.00 +0.021 C BRANCH 41 45 ATOM 45 O LIG 1 7.852 2.654 1.679 0.00 0.00 -0.390 OA ATOM 46 H LIG 1 8.197 3.549 1.529 0.00 0.00 +0.210 HD ENDBRANCH 41 45 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 10