REMARK Name = BDB054200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.075 0.612 0.417 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -1.427 -0.580 -0.525 0.00 0.00 +0.020 C ATOM 3 C LIG 1 -0.234 -1.520 -0.747 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -0.036 -2.513 0.406 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.303 -1.952 1.807 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.235 -2.899 2.892 0.00 0.00 +0.025 C ATOM 7 C LIG 1 0.834 -1.968 3.941 0.00 0.00 +0.034 C ATOM 8 C LIG 1 1.362 -0.799 3.116 0.00 0.00 +0.162 C ATOM 9 N LIG 1 0.384 -0.691 2.031 0.00 0.00 -0.285 N ATOM 10 C LIG 1 0.170 0.478 1.349 0.00 0.00 +0.237 C ATOM 11 O LIG 1 0.944 1.434 1.510 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -1.779 2.883 -0.325 0.00 0.00 +0.231 C ATOM 13 N LIG 1 -0.845 1.866 -0.313 0.00 0.00 -0.302 N ATOM 14 H LIG 1 0.129 2.122 -0.438 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -2.934 2.722 0.065 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -1.266 4.211 -0.945 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 -2.394 5.115 -1.274 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 -3.154 4.525 -1.621 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -2.921 5.887 -0.160 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -0.205 4.908 1.335 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -0.079 4.829 -0.182 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 2.776 -1.045 2.542 0.00 0.00 +0.234 C ATOM 23 N LIG 1 3.297 0.060 1.899 0.00 0.00 -0.303 N ATOM 24 H LIG 1 2.627 0.791 1.672 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 3.371 -2.114 2.642 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 4.465 -0.034 1.046 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 4.007 -0.391 -0.368 0.00 0.00 -0.023 A ATOM 28 C LIG 1 3.520 0.581 -1.258 0.00 0.00 +0.006 A ATOM 29 C LIG 1 3.089 0.223 -2.538 0.00 0.00 +0.000 A ATOM 30 C LIG 1 3.122 -1.111 -2.937 0.00 0.00 +0.000 A ATOM 31 C LIG 1 3.580 -2.090 -2.058 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.015 -1.734 -0.780 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 5.347 1.214 1.099 0.00 0.00 -0.023 A ATOM 34 C LIG 1 6.638 1.154 0.539 0.00 0.00 +0.006 A ATOM 35 C LIG 1 7.480 2.269 0.548 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.047 3.463 1.117 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.775 3.542 1.679 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.931 2.429 1.670 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -2.062 -0.120 -1.866 0.00 0.00 +0.021 C BRANCH 39 40 ATOM 40 C LIG 1 -2.662 -1.232 -2.741 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 -3.648 -2.015 -2.002 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 -4.408 -1.405 -1.694 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 -4.210 -3.078 -2.836 0.00 0.00 +0.116 C BRANCH 43 44 ATOM 44 C LIG 1 -5.225 -3.897 -2.070 0.00 0.00 -0.033 A ATOM 45 C LIG 1 -6.516 -4.094 -2.584 0.00 0.00 +0.008 A ATOM 46 C LIG 1 -7.444 -4.870 -1.887 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -7.082 -5.452 -0.679 0.00 0.00 +0.123 A ATOM 48 F LIG 1 -7.974 -6.197 -0.012 0.00 0.00 -0.205 F ATOM 49 C LIG 1 -5.808 -5.276 -0.153 0.00 0.00 +0.038 A ATOM 50 C LIG 1 -4.880 -4.504 -0.851 0.00 0.00 +0.008 A ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 13