REMARK Name = BDB020037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.059 -0.261 -0.633 0.00 0.00 -0.024 A ATOM 2 C LIG 1 -1.867 -0.458 -1.345 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -0.735 -0.978 -0.707 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -0.805 -1.342 0.642 0.00 0.00 +0.059 A ATOM 5 C LIG 1 -1.989 -1.167 1.364 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -3.108 -0.628 0.725 0.00 0.00 +0.051 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.505 -1.158 -1.508 0.00 0.00 +0.245 C ATOM 8 N LIG 1 1.697 -1.062 -0.827 0.00 0.00 -0.304 N ATOM 9 H LIG 1 1.700 -0.769 0.141 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 0.431 -1.349 -2.716 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 2.983 -1.219 -1.502 0.00 0.00 +0.114 C BRANCH 11 12 ATOM 12 C LIG 1 4.049 -1.523 -0.455 0.00 0.00 -0.026 A ATOM 13 C LIG 1 4.430 -0.576 0.513 0.00 0.00 +0.017 A ATOM 14 C LIG 1 5.410 -0.875 1.477 0.00 0.00 +0.055 A ATOM 15 C LIG 1 6.001 -2.145 1.472 0.00 0.00 +0.012 A ATOM 16 C LIG 1 5.630 -3.092 0.520 0.00 0.00 +0.001 A ATOM 17 C LIG 1 4.661 -2.784 -0.435 0.00 0.00 +0.005 A BRANCH 14 18 ATOM 18 C LIG 1 5.788 0.153 2.515 0.00 0.00 +0.417 C ATOM 19 F LIG 1 6.964 -0.118 3.148 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.850 0.261 3.496 0.00 0.00 -0.166 F ATOM 21 F LIG 1 5.926 1.403 1.992 0.00 0.00 -0.166 F ENDBRANCH 14 18 ENDBRANCH 11 12 BRANCH 11 22 ATOM 22 C LIG 1 3.325 0.005 -2.363 0.00 0.00 +0.147 C BRANCH 22 23 ATOM 23 C LIG 1 4.530 -0.257 -3.220 0.00 0.00 +0.307 C ATOM 24 O LIG 1 4.944 -1.335 -3.612 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 5.147 0.884 -3.586 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 5.886 0.584 -4.157 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 11 22 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 27 ATOM 27 C LIG 1 -4.279 0.294 -1.341 0.00 0.00 +0.160 C BRANCH 27 33 ATOM 28 C LIG 1 -5.340 4.691 0.678 0.00 0.00 +0.152 C ATOM 29 N LIG 1 -5.409 3.292 0.338 0.00 0.00 -0.320 N ATOM 30 C LIG 1 -4.401 2.628 -0.366 0.00 0.00 +0.204 A ATOM 31 N LIG 1 -3.273 3.125 -0.724 0.00 0.00 -0.268 NA ATOM 32 H LIG 1 -2.730 2.414 -1.213 0.00 0.00 +0.190 HD ATOM 33 N LIG 1 -4.923 1.345 -0.579 0.00 0.00 -0.313 N ATOM 34 C LIG 1 -6.213 1.278 -0.060 0.00 0.00 +0.107 A ATOM 35 C LIG 1 -6.507 2.462 0.492 0.00 0.00 +0.106 A ENDBRANCH 27 33 ENDBRANCH 1 27 BRANCH 5 36 ATOM 36 O LIG 1 -1.915 -1.567 2.668 0.00 0.00 -0.406 OA BRANCH 36 37 ATOM 37 C LIG 1 -3.078 -1.443 3.471 0.00 0.00 +0.575 C ATOM 38 F LIG 1 -4.097 -2.170 2.966 0.00 0.00 -0.133 F ATOM 39 F LIG 1 -3.455 -0.153 3.586 0.00 0.00 -0.133 F ATOM 40 F LIG 1 -2.800 -1.912 4.708 0.00 0.00 -0.133 F ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11