REMARK Name = BDB006475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.812 1.391 -3.065 0.00 0.00 +0.046 C ATOM 2 C LIG 1 2.547 1.708 -1.808 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.974 1.949 -0.520 0.00 0.00 +0.004 A ATOM 4 C LIG 1 3.021 2.192 0.372 0.00 0.00 +0.050 A ATOM 5 C LIG 1 2.791 2.446 1.736 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.470 2.465 2.192 0.00 0.00 +0.015 A ATOM 7 C LIG 1 0.402 2.243 1.321 0.00 0.00 +0.037 A ATOM 8 N LIG 1 4.199 2.104 -0.351 0.00 0.00 -0.339 N ATOM 9 C LIG 1 0.646 1.967 -0.034 0.00 0.00 +0.023 A ATOM 10 C LIG 1 3.924 1.820 -1.676 0.00 0.00 +0.020 A ATOM 11 C LIG 1 4.990 1.650 -2.706 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.976 2.270 1.884 0.00 0.00 +0.244 C ATOM 13 N LIG 1 -1.993 2.626 1.019 0.00 0.00 -0.308 N ATOM 14 H LIG 1 -1.773 2.891 0.069 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -1.163 2.003 3.067 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -3.393 2.616 1.433 0.00 0.00 +0.073 C ATOM 17 C LIG 1 -4.197 3.568 0.545 0.00 0.00 +0.028 C BRANCH 16 18 ATOM 18 C LIG 1 -3.948 1.167 1.481 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -3.926 0.458 0.114 0.00 0.00 +0.024 C ATOM 20 C LIG 1 -4.692 -0.859 0.177 0.00 0.00 +0.111 C ATOM 21 N LIG 1 -6.076 -0.673 0.588 0.00 0.00 -0.267 N ATOM 22 C LIG 1 -6.977 -1.698 0.349 0.00 0.00 +0.403 C ATOM 23 O LIG 1 -6.667 -2.756 -0.185 0.00 0.00 -0.226 OA ATOM 24 C LIG 1 -6.438 0.590 1.224 0.00 0.00 +0.111 C ATOM 25 C LIG 1 -5.336 1.089 2.155 0.00 0.00 +0.024 C BRANCH 22 26 ATOM 26 O LIG 1 -8.231 -1.397 0.772 0.00 0.00 -0.445 OA BRANCH 26 27 ATOM 27 C LIG 1 -9.229 -2.402 0.560 0.00 0.00 +0.269 C BRANCH 27 28 ATOM 28 C LIG 1 -10.133 -1.971 -0.566 0.00 0.00 -0.010 A ATOM 29 C LIG 1 -11.327 -1.285 -0.307 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -12.153 -0.878 -1.357 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -11.788 -1.141 -2.675 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -10.596 -1.812 -2.946 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.770 -2.222 -1.897 0.00 0.00 +0.007 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 34 ATOM 34 C LIG 1 5.537 2.320 0.209 0.00 0.00 +0.157 C BRANCH 34 35 ATOM 35 C LIG 1 6.345 1.052 0.379 0.00 0.00 -0.028 A ATOM 36 C LIG 1 5.761 -0.175 0.724 0.00 0.00 +0.006 A ATOM 37 C LIG 1 6.546 -1.323 0.873 0.00 0.00 +0.009 A ATOM 38 C LIG 1 7.936 -1.274 0.698 0.00 0.00 -0.017 A ATOM 39 C LIG 1 8.524 -0.038 0.394 0.00 0.00 +0.009 A ATOM 40 C LIG 1 7.740 1.109 0.238 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 8.757 -2.484 0.854 0.00 0.00 -0.004 A ATOM 42 C LIG 1 9.370 -3.159 -0.223 0.00 0.00 +0.067 A ATOM 43 C LIG 1 10.165 -4.296 0.021 0.00 0.00 +0.015 A ATOM 44 C LIG 1 10.356 -4.770 1.319 0.00 0.00 +0.001 A ATOM 45 C LIG 1 9.754 -4.115 2.386 0.00 0.00 +0.001 A ATOM 46 C LIG 1 8.964 -2.986 2.155 0.00 0.00 +0.009 A BRANCH 42 47 ATOM 47 C LIG 1 9.172 -2.722 -1.632 0.00 0.00 +0.337 C ATOM 48 O LIG 1 8.223 -2.129 -2.107 0.00 0.00 -0.245 OA BRANCH 47 49 ATOM 49 O LIG 1 10.226 -3.053 -2.407 0.00 0.00 -0.477 OA ATOM 50 H LIG 1 9.976 -2.703 -3.288 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 42 47 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 11