REMARK Name = BDB013886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.123 -0.325 1.088 0.00 0.00 -0.265 N ATOM 2 C LIG 1 -1.261 -1.730 1.411 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -0.301 -2.543 2.051 0.00 0.00 -0.026 A ATOM 4 C LIG 1 -0.599 -3.918 2.272 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -1.801 -4.496 1.886 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -2.748 -3.710 1.264 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.049 -2.159 2.613 0.00 0.00 +0.039 C ATOM 8 C LIG 1 1.562 -0.753 2.417 0.00 0.00 +0.036 C ATOM 9 C LIG 1 1.389 -0.345 0.967 0.00 0.00 +0.160 C ATOM 10 C LIG 1 -2.478 -2.359 1.035 0.00 0.00 +0.024 A ATOM 11 C LIG 1 0.059 0.393 0.888 0.00 0.00 +0.240 C ATOM 12 O LIG 1 0.060 1.609 0.654 0.00 0.00 -0.273 OA ENDROOT BRANCH 9 13 ATOM 13 N LIG 1 2.452 0.555 0.539 0.00 0.00 -0.303 N ATOM 14 H LIG 1 2.284 1.561 0.587 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 3.722 0.130 0.229 0.00 0.00 +0.233 C ATOM 16 O LIG 1 4.053 -1.051 0.263 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 C LIG 1 4.656 1.280 -0.197 0.00 0.00 +0.166 C BRANCH 17 18 ATOM 18 N LIG 1 4.497 2.414 0.762 0.00 0.00 -0.318 NA ATOM 19 H LIG 1 4.713 2.058 1.697 0.00 0.00 +0.119 HD ATOM 20 H LIG 1 5.274 3.057 0.576 0.00 0.00 +0.119 HD ENDBRANCH 17 18 BRANCH 17 21 ATOM 21 C LIG 1 6.135 0.842 -0.283 0.00 0.00 +0.137 C ATOM 22 C LIG 1 6.436 -0.019 -1.506 0.00 0.00 +0.040 C BRANCH 21 23 ATOM 23 O LIG 1 6.972 2.014 -0.347 0.00 0.00 -0.390 OA ATOM 24 H LIG 1 6.832 2.427 -1.218 0.00 0.00 +0.210 HD ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 15 17 ENDBRANCH 9 13 BRANCH 1 25 ATOM 25 C LIG 1 -2.343 0.493 1.032 0.00 0.00 +0.153 C BRANCH 25 27 ATOM 26 C LIG 1 -4.085 1.775 -0.182 0.00 0.00 +0.125 A ATOM 27 C LIG 1 -2.993 0.866 -0.309 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -2.619 0.403 -1.622 0.00 0.00 -0.010 A ATOM 29 C LIG 1 -3.347 0.900 -2.743 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -3.035 0.503 -4.056 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -2.008 -0.396 -4.303 0.00 0.00 +0.018 A ATOM 32 C LIG 1 -1.282 -0.915 -3.248 0.00 0.00 +0.016 A ATOM 33 BR LIG 1 -1.608 -0.916 -6.074 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 -4.402 1.797 -2.568 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -1.587 -0.521 -1.939 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -4.776 2.227 -1.302 0.00 0.00 +0.046 A BRANCH 26 38 ATOM 37 C LIG 1 -5.302 3.247 1.264 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -4.418 2.144 1.102 0.00 0.00 -0.495 OA ENDBRANCH 26 38 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 8