REMARK Name = BDB011462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.659 -0.177 0.301 0.00 0.00 +0.206 C ATOM 2 C LIG 1 1.268 -1.575 0.813 0.00 0.00 +0.162 C ATOM 3 C LIG 1 1.128 -1.641 2.343 0.00 0.00 +0.210 C ATOM 4 O LIG 1 1.409 -2.998 2.745 0.00 0.00 -0.376 OA ATOM 5 C LIG 1 1.923 -3.704 1.608 0.00 0.00 +0.164 C ATOM 6 C LIG 1 2.320 -2.654 0.590 0.00 0.00 +0.081 C ATOM 7 O LIG 1 0.012 -2.067 0.286 0.00 0.00 -0.479 OA ATOM 8 C LIG 1 -0.295 -1.697 -0.993 0.00 0.00 +0.143 A ATOM 9 C LIG 1 -0.675 -0.384 -1.320 0.00 0.00 +0.079 A ATOM 10 C LIG 1 -1.127 -0.131 -2.621 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -1.197 -1.158 -3.568 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -0.830 -2.455 -3.222 0.00 0.00 +0.004 A ATOM 13 N LIG 1 -0.611 0.659 -0.345 0.00 0.00 -0.262 N ATOM 14 C LIG 1 -0.392 -2.728 -1.929 0.00 0.00 +0.047 A ATOM 15 C LIG 1 0.477 0.784 0.514 0.00 0.00 +0.245 C ATOM 16 O LIG 1 0.539 1.637 1.408 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 18 ATOM 17 C LIG 1 4.083 0.393 0.429 0.00 0.00 +0.230 C ATOM 18 N LIG 1 2.821 0.423 0.975 0.00 0.00 -0.299 N ATOM 19 H LIG 1 2.601 1.106 1.696 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 4.337 -0.284 -0.567 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 5.167 1.186 1.210 0.00 0.00 +0.137 C ATOM 22 C LIG 1 4.745 2.616 1.544 0.00 0.00 +0.034 C BRANCH 21 24 ATOM 23 C LIG 1 6.558 1.986 -0.669 0.00 0.00 +0.101 C ATOM 24 N LIG 1 6.469 1.117 0.500 0.00 0.00 -0.309 NA ATOM 25 H LIG 1 6.575 0.151 0.173 0.00 0.00 +0.122 HD ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 1 18 BRANCH 13 26 ATOM 26 C LIG 1 -1.640 1.713 -0.321 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 -3.082 1.212 -0.309 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -3.575 0.403 0.766 0.00 0.00 -0.010 A ATOM 29 C LIG 1 -4.903 -0.090 0.698 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -5.416 -0.909 1.719 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -4.635 -1.240 2.821 0.00 0.00 +0.018 A ATOM 32 C LIG 1 -3.342 -0.754 2.929 0.00 0.00 +0.016 A ATOM 33 BR LIG 1 -5.344 -2.343 4.182 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 -5.716 0.245 -0.388 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -5.249 1.073 -1.406 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -2.825 0.061 1.917 0.00 0.00 +0.010 A ATOM 37 C LIG 1 -3.945 1.567 -1.373 0.00 0.00 +0.125 A BRANCH 37 38 ATOM 38 O LIG 1 -3.423 2.399 -2.331 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 -4.280 2.821 -3.385 0.00 0.00 +0.277 C ENDBRANCH 37 38 ENDBRANCH 26 27 ENDBRANCH 13 26 TORSDOF 6