REMARK Name = BDB030891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.519 2.583 -0.858 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.665 3.950 -0.813 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -1.771 4.381 -0.116 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.643 3.561 0.503 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -2.395 2.251 0.439 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -1.365 1.733 -0.233 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.476 -1.052 -0.728 0.00 0.00 +0.052 A ATOM 8 C LIG 1 3.301 -0.430 -1.983 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 4.391 -0.868 -3.478 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 2.291 0.534 -2.126 0.00 0.00 +0.063 A ATOM 11 C LIG 1 1.456 0.903 -1.071 0.00 0.00 +0.010 A ATOM 12 C LIG 1 0.561 1.907 -1.560 0.00 0.00 +0.026 A ATOM 13 C LIG 1 0.843 2.083 -2.901 0.00 0.00 +0.093 A ATOM 14 C LIG 1 1.638 0.272 0.175 0.00 0.00 +0.012 A ATOM 15 N LIG 1 1.901 1.273 -3.221 0.00 0.00 -0.359 N ATOM 16 H LIG 1 2.327 1.200 -4.136 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 2.642 -0.695 0.333 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 4.857 -2.752 0.493 0.00 0.00 +0.404 C ATOM 19 N LIG 1 4.495 -2.020 -0.599 0.00 0.00 -0.250 N ATOM 20 H LIG 1 5.050 -2.213 -1.423 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 4.371 -2.730 1.612 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 6.385 -4.384 1.186 0.00 0.00 +0.282 C ATOM 23 O LIG 1 5.896 -3.554 0.132 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 0.261 4.921 -1.444 0.00 0.00 +0.421 C ATOM 25 F LIG 1 0.069 6.198 -0.996 0.00 0.00 -0.166 F ATOM 26 F LIG 1 1.577 4.663 -1.218 0.00 0.00 -0.166 F ATOM 27 F LIG 1 0.110 4.997 -2.796 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -3.281 1.433 1.121 0.00 0.00 -0.311 N ATOM 29 H LIG 1 -4.124 1.981 1.258 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.461 0.097 0.582 0.00 0.00 +0.075 C ATOM 31 C LIG 1 -4.772 -0.512 1.098 0.00 0.00 +0.040 C ATOM 32 C LIG 1 -4.478 -2.006 1.110 0.00 0.00 +0.052 C ATOM 33 C LIG 1 -3.079 -2.054 1.709 0.00 0.00 +0.020 C ATOM 34 C LIG 1 -2.360 -0.873 1.056 0.00 0.00 +0.024 C BRANCH 32 35 ATOM 35 N LIG 1 -5.447 -2.768 1.880 0.00 0.00 -0.327 NA ATOM 36 H LIG 1 -5.179 -3.751 1.897 0.00 0.00 +0.118 HD ATOM 37 H LIG 1 -6.362 -2.722 1.434 0.00 0.00 +0.118 HD ENDBRANCH 32 35 ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 7