REMARK Name = BDB059005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.106 -1.337 -0.281 0.00 0.00 +0.141 A ATOM 2 C LIG 1 2.854 -0.770 -0.604 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.698 -1.560 -0.541 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.756 -2.901 -0.135 0.00 0.00 +0.034 A ATOM 5 C LIG 1 3.017 -3.449 0.150 0.00 0.00 +0.027 A ATOM 6 C LIG 1 4.181 -2.678 0.087 0.00 0.00 +0.049 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.873 0.595 -0.976 0.00 0.00 -0.276 N ATOM 8 H LIG 1 3.804 0.991 -0.948 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 1.822 1.424 -1.322 0.00 0.00 +0.284 C ATOM 10 O LIG 1 0.650 1.070 -1.385 0.00 0.00 -0.266 OA BRANCH 9 11 ATOM 11 C LIG 1 2.222 2.798 -1.601 0.00 0.00 +0.191 A ATOM 12 O LIG 1 1.227 3.712 -1.842 0.00 0.00 -0.444 OA ATOM 13 C LIG 1 1.812 4.914 -2.070 0.00 0.00 +0.171 A ATOM 14 BR LIG 1 0.859 6.515 -2.451 0.00 0.00 -0.008 Br ATOM 15 C LIG 1 3.178 4.804 -1.985 0.00 0.00 +0.058 A ATOM 16 C LIG 1 3.446 3.444 -1.683 0.00 0.00 +0.056 A ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 18 ATOM 17 C LIG 1 6.459 -1.018 -0.039 0.00 0.00 +0.277 C ATOM 18 O LIG 1 5.183 -0.483 -0.370 0.00 0.00 -0.493 OA ENDBRANCH 1 18 BRANCH 4 19 ATOM 19 N LIG 1 0.634 -3.755 -0.084 0.00 0.00 -0.297 N ATOM 20 H LIG 1 0.836 -4.651 0.348 0.00 0.00 +0.154 HD BRANCH 19 21 ATOM 21 C LIG 1 -0.745 -3.452 0.073 0.00 0.00 +0.164 A ATOM 22 C LIG 1 -1.648 -4.496 0.003 0.00 0.00 +0.181 A ATOM 23 F LIG 1 -1.252 -5.766 -0.158 0.00 0.00 -0.200 F ATOM 24 C LIG 1 -2.973 -4.179 0.134 0.00 0.00 +0.156 A ATOM 25 N LIG 1 -3.414 -2.920 0.313 0.00 0.00 -0.220 NA ATOM 26 C LIG 1 -2.493 -1.940 0.355 0.00 0.00 +0.220 A ATOM 27 N LIG 1 -1.173 -2.189 0.247 0.00 0.00 -0.196 NA BRANCH 26 28 ATOM 28 N LIG 1 -2.922 -0.621 0.463 0.00 0.00 -0.297 N ATOM 29 C LIG 1 -1.896 0.320 0.937 0.00 0.00 +0.126 C ATOM 30 C LIG 1 -2.400 1.782 0.813 0.00 0.00 +0.068 C ATOM 31 C LIG 1 -1.373 2.751 1.397 0.00 0.00 +0.025 C ATOM 32 N LIG 1 -3.699 1.997 1.496 0.00 0.00 -0.308 NA ATOM 33 H LIG 1 -4.012 2.949 1.308 0.00 0.00 +0.123 HD ATOM 34 C LIG 1 -4.695 1.045 0.956 0.00 0.00 +0.068 C ATOM 35 C LIG 1 -6.019 1.255 1.689 0.00 0.00 +0.025 C ATOM 36 C LIG 1 -4.245 -0.438 1.070 0.00 0.00 +0.126 C ENDBRANCH 26 28 ENDBRANCH 19 21 ENDBRANCH 4 19 TORSDOF 6