REMARK Name = BDB056369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.144 1.134 0.668 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.209 1.665 0.226 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.305 2.823 -0.200 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.293 0.800 0.316 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.262 -0.389 1.124 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.252 -1.386 1.049 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.384 -2.521 1.883 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.461 -2.693 2.751 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.441 -1.721 2.821 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.922 -1.333 0.206 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -1.405 -2.522 -0.386 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -0.769 -3.571 -0.489 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 2.337 -0.585 2.021 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.429 -0.041 -0.260 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -2.771 -2.535 -0.961 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -3.879 -2.214 -0.169 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -5.159 -2.256 -0.723 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -5.330 -2.638 -2.055 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.226 -2.986 -2.835 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -2.944 -2.943 -2.287 0.00 0.00 +0.013 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 21 C LIG 1 -3.389 2.127 1.043 0.00 0.00 +0.230 C ATOM 22 N LIG 1 -2.122 2.217 0.520 0.00 0.00 -0.301 N ATOM 23 H LIG 1 -1.772 3.084 0.120 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -3.796 1.086 1.561 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -4.284 3.381 0.850 0.00 0.00 +0.137 C ATOM 26 C LIG 1 -3.591 4.682 1.254 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 -5.548 3.341 2.972 0.00 0.00 +0.101 C ATOM 28 N LIG 1 -5.595 3.187 1.521 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 -5.884 2.224 1.324 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 22 BRANCH 4 30 ATOM 30 C LIG 1 2.574 1.327 -0.192 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 3.565 0.310 -0.750 0.00 0.00 +0.020 A ATOM 32 C LIG 1 4.931 0.270 -0.308 0.00 0.00 -0.010 A ATOM 33 C LIG 1 5.788 -0.728 -0.840 0.00 0.00 -0.016 A ATOM 34 C LIG 1 7.127 -0.824 -0.424 0.00 0.00 +0.023 A ATOM 35 C LIG 1 7.646 0.067 0.507 0.00 0.00 +0.018 A ATOM 36 C LIG 1 6.843 1.065 1.036 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 9.451 -0.075 1.048 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 5.309 -1.625 -1.798 0.00 0.00 +0.012 A ATOM 39 C LIG 1 3.999 -1.549 -2.261 0.00 0.00 +0.046 A ATOM 40 C LIG 1 5.508 1.163 0.632 0.00 0.00 +0.010 A ATOM 41 C LIG 1 3.126 -0.590 -1.750 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 1.840 -0.431 -2.206 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 1.243 -1.567 -2.827 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 7