REMARK Name = BDB011445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.490 -1.430 0.345 0.00 0.00 +0.208 C ATOM 2 C LIG 1 1.860 -2.699 1.111 0.00 0.00 +0.183 C ATOM 3 C LIG 1 2.917 -2.582 2.238 0.00 0.00 +0.212 C ATOM 4 O LIG 1 3.939 -3.182 1.409 0.00 0.00 -0.372 OA ATOM 5 C LIG 1 2.947 -3.550 0.420 0.00 0.00 +0.212 C ATOM 6 O LIG 1 0.675 -3.428 1.548 0.00 0.00 -0.477 OA ATOM 7 C LIG 1 -0.357 -3.545 0.648 0.00 0.00 +0.143 A ATOM 8 C LIG 1 -1.201 -2.461 0.337 0.00 0.00 +0.079 A ATOM 9 C LIG 1 -2.333 -2.724 -0.449 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -2.597 -4.011 -0.929 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -1.744 -5.066 -0.610 0.00 0.00 +0.004 A ATOM 12 N LIG 1 -0.928 -1.136 0.813 0.00 0.00 -0.262 N ATOM 13 C LIG 1 -0.628 -4.836 0.190 0.00 0.00 +0.047 A ATOM 14 C LIG 1 0.364 -0.670 1.052 0.00 0.00 +0.245 C ATOM 15 O LIG 1 0.620 0.319 1.749 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 3.006 0.027 -0.963 0.00 0.00 +0.230 C ATOM 17 N LIG 1 2.636 -0.513 0.248 0.00 0.00 -0.299 N ATOM 18 H LIG 1 2.748 0.083 1.062 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 2.587 -0.420 -2.034 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 4.031 1.198 -0.930 0.00 0.00 +0.137 C ATOM 21 C LIG 1 4.191 1.918 0.408 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 2.517 2.925 -1.826 0.00 0.00 +0.101 C ATOM 23 N LIG 1 3.730 2.141 -2.039 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 3.589 1.565 -2.876 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 12 25 ATOM 25 C LIG 1 -2.028 -0.221 1.107 0.00 0.00 +0.153 C BRANCH 25 26 ATOM 26 C LIG 1 -2.232 0.990 0.187 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -3.010 2.094 0.691 0.00 0.00 -0.010 A ATOM 28 C LIG 1 -3.192 3.241 -0.124 0.00 0.00 -0.016 A ATOM 29 C LIG 1 -3.928 4.346 0.339 0.00 0.00 +0.023 A ATOM 30 C LIG 1 -4.505 4.334 1.603 0.00 0.00 +0.018 A ATOM 31 C LIG 1 -4.364 3.224 2.420 0.00 0.00 +0.016 A ATOM 32 BR LIG 1 -5.488 5.830 2.207 0.00 0.00 -0.050 Br ATOM 33 C LIG 1 -2.639 3.280 -1.404 0.00 0.00 +0.012 A ATOM 34 C LIG 1 -1.926 2.196 -1.908 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -3.630 2.123 1.967 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -1.725 1.051 -1.135 0.00 0.00 +0.125 A BRANCH 36 37 ATOM 37 O LIG 1 -1.055 -0.044 -1.607 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -0.559 -0.030 -2.940 0.00 0.00 +0.277 C ENDBRANCH 36 37 ENDBRANCH 25 26 ENDBRANCH 12 25 TORSDOF 6