REMARK Name = BDB011956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.556 0.130 0.019 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.358 0.025 -0.891 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.373 -0.830 -1.789 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.724 0.887 -0.696 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.836 1.998 0.256 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.215 2.672 0.960 0.00 0.00 +0.059 A ATOM 7 C LIG 1 -0.127 3.793 1.770 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -1.438 4.225 1.973 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -2.462 3.542 1.352 0.00 0.00 +0.021 A ATOM 10 N LIG 1 1.636 2.390 0.877 0.00 0.00 -0.268 N ATOM 11 C LIG 1 2.489 2.640 1.976 0.00 0.00 +0.217 C ATOM 12 O LIG 1 2.098 2.875 3.123 0.00 0.00 -0.276 OA ATOM 13 C LIG 1 3.980 2.636 1.707 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -2.159 2.462 0.517 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.098 1.529 -0.196 0.00 0.00 +0.145 C ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 3.462 -1.389 0.506 0.00 0.00 +0.230 C ATOM 17 N LIG 1 2.517 -0.902 -0.364 0.00 0.00 -0.301 N ATOM 18 H LIG 1 2.381 -1.349 -1.276 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 3.620 -0.920 1.627 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 4.350 -2.505 -0.087 0.00 0.00 +0.137 C ATOM 21 C LIG 1 4.852 -3.412 1.045 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 6.197 -2.732 -1.691 0.00 0.00 +0.101 C ATOM 23 N LIG 1 5.454 -1.828 -0.823 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 6.094 -1.407 -0.133 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 8 25 ATOM 25 C LIG 1 -1.717 5.369 2.793 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -1.964 6.304 3.435 0.00 0.00 -0.191 NA ENDBRANCH 8 25 BRANCH 4 27 ATOM 27 C LIG 1 -1.879 0.563 -1.560 0.00 0.00 +0.153 C BRANCH 27 28 ATOM 28 C LIG 1 -2.953 -0.416 -1.049 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -4.143 -0.581 -1.858 0.00 0.00 -0.009 A ATOM 30 C LIG 1 -5.185 -1.452 -1.424 0.00 0.00 -0.003 A ATOM 31 C LIG 1 -6.356 -1.593 -2.224 0.00 0.00 +0.026 A ATOM 32 C LIG 1 -6.505 -0.904 -3.433 0.00 0.00 +0.016 A ATOM 33 C LIG 1 -5.492 -0.066 -3.872 0.00 0.00 +0.002 A ATOM 34 BR LIG 1 -7.827 -2.710 -1.716 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 -5.004 -2.145 -0.209 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -3.847 -2.008 0.558 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -4.336 0.088 -3.100 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -2.816 -1.161 0.150 0.00 0.00 +0.125 A BRANCH 38 39 ATOM 39 O LIG 1 -1.658 -1.012 0.870 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 -1.465 -1.826 2.029 0.00 0.00 +0.277 C ENDBRANCH 38 39 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 7