REMARK Name = BDB037462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.122 -2.480 0.285 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.864 -1.320 0.541 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.406 -0.035 0.314 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.498 0.836 0.582 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.569 0.112 0.955 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.981 0.235 -0.180 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.866 -0.920 0.364 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.134 -1.164 1.040 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.248 -2.294 -0.007 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.955 -3.185 -0.494 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.501 2.313 0.501 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.711 2.983 0.359 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.018 2.432 0.150 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.903 3.525 -0.393 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.054 4.764 -0.521 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.628 2.292 -1.212 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -2.747 4.450 0.248 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.448 2.952 0.538 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -2.760 5.087 1.582 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -2.801 5.605 2.622 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.988 -2.121 1.734 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -3.540 -1.591 3.075 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.814 -2.322 3.478 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.797 -3.649 2.962 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -4.942 -3.682 1.542 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.131 -2.597 0.840 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.253 -0.893 -0.097 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.506 -1.585 -0.792 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.157 0.030 0.366 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.859 0.918 1.155 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.544 -0.067 -0.165 0.00 0.00 +0.037 A ATOM 32 C LIG 1 6.320 1.100 -0.204 0.00 0.00 +0.025 A ATOM 33 C LIG 1 7.636 1.072 -0.695 0.00 0.00 +0.056 A ATOM 34 C LIG 1 8.169 -0.149 -1.133 0.00 0.00 +0.012 A ATOM 35 C LIG 1 7.405 -1.317 -1.081 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.097 -1.279 -0.596 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 8.454 2.340 -0.728 0.00 0.00 +0.417 C ATOM 38 F LIG 1 9.641 2.201 -1.384 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.768 2.790 0.518 0.00 0.00 -0.166 F ATOM 40 F LIG 1 7.807 3.365 -1.347 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 1.042 0.322 -1.701 0.00 0.00 -0.001 C ATOM 42 C LIG 1 0.689 1.603 -2.418 0.00 0.00 +0.004 C ATOM 43 C LIG 1 2.115 1.135 -2.385 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 -1.108 -3.847 -1.525 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.685 -3.784 -0.063 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8