REMARK Name = BDB041805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.622 0.254 -0.440 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.976 -0.021 1.040 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.943 1.018 1.674 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.005 1.067 2.912 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.874 1.707 0.866 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.829 1.455 -0.514 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -5.677 1.845 -1.556 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -5.543 0.985 -2.611 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -4.369 0.389 -2.397 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.852 0.698 -1.130 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.796 1.972 -0.123 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.264 1.052 -0.052 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.536 1.328 -0.599 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.694 2.558 -1.262 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.645 3.477 -1.347 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.591 3.191 -0.775 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.130 1.662 0.522 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 2.803 -0.669 0.805 0.00 0.00 +0.244 C ATOM 19 N LIG 1 2.752 0.453 -0.012 0.00 0.00 -0.296 N ATOM 20 C LIG 1 3.192 0.508 -1.402 0.00 0.00 +0.132 C ATOM 21 O LIG 1 2.486 -0.646 1.994 0.00 0.00 -0.270 OA BRANCH 18 24 ATOM 22 C LIG 1 2.754 -3.784 -1.490 0.00 0.00 +0.035 C ATOM 23 C LIG 1 2.541 -2.480 -0.790 0.00 0.00 -0.020 C ATOM 24 C LIG 1 3.274 -1.961 0.219 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 4.387 -2.652 0.970 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 5.760 -2.230 0.691 0.00 0.00 -0.296 NA ATOM 27 C LIG 1 6.196 -2.385 -0.696 0.00 0.00 +0.100 C ATOM 28 C LIG 1 7.571 -1.728 -0.926 0.00 0.00 +0.100 C ATOM 29 N LIG 1 7.509 -0.262 -0.769 0.00 0.00 -0.293 NA ATOM 30 C LIG 1 6.645 0.150 0.355 0.00 0.00 +0.100 C ATOM 31 C LIG 1 6.177 -0.971 1.317 0.00 0.00 +0.100 C BRANCH 29 32 ATOM 32 C LIG 1 8.875 0.301 -0.830 0.00 0.00 +0.108 C ATOM 33 C LIG 1 9.626 0.340 0.504 0.00 0.00 +0.181 C ATOM 34 O LIG 1 9.612 1.792 0.520 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 8.893 1.831 -0.740 0.00 0.00 +0.181 C ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 36 ATOM 36 C LIG 1 -6.460 3.016 -1.733 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -7.527 3.002 -2.643 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -8.287 4.156 -2.847 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -7.969 5.332 -2.169 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.881 5.363 -1.297 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -6.117 4.211 -1.090 0.00 0.00 +0.028 A ENDBRANCH 7 36 BRANCH 2 42 ATOM 42 N LIG 1 -3.615 -1.329 1.280 0.00 0.00 -0.298 N ATOM 43 H LIG 1 -4.289 -1.350 2.036 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -2.925 -2.509 1.054 0.00 0.00 +0.265 C ATOM 45 O LIG 1 -1.828 -2.519 0.499 0.00 0.00 -0.268 OA BRANCH 44 46 ATOM 46 C LIG 1 -3.606 -3.731 1.538 0.00 0.00 +0.147 A ATOM 47 N LIG 1 -2.981 -4.924 1.556 0.00 0.00 -0.160 NA ATOM 48 N LIG 1 -3.889 -5.799 2.056 0.00 0.00 -0.178 N ATOM 49 C LIG 1 -5.096 -5.198 2.328 0.00 0.00 +0.118 A ATOM 50 C LIG 1 -4.944 -3.870 2.012 0.00 0.00 +0.054 A BRANCH 48 51 ATOM 51 C LIG 1 -3.574 -7.227 2.220 0.00 0.00 +0.506 C ATOM 52 F LIG 1 -3.489 -7.866 1.023 0.00 0.00 -0.149 F ATOM 53 F LIG 1 -2.402 -7.427 2.879 0.00 0.00 -0.149 F ATOM 54 F LIG 1 -4.537 -7.874 2.937 0.00 0.00 -0.149 F ENDBRANCH 48 51 ENDBRANCH 44 46 ENDBRANCH 2 42 BRANCH 5 55 ATOM 55 C LIG 1 -5.988 2.347 1.575 0.00 0.00 +0.112 C ATOM 56 C LIG 1 -5.579 3.597 2.348 0.00 0.00 +0.025 C ENDBRANCH 5 55 TORSDOF 12