REMARK Name = BDB030409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.111 -0.211 2.336 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.775 -1.330 1.840 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -1.256 -2.551 2.035 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.979 -1.209 1.146 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -3.585 -2.341 0.750 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -3.572 0.042 0.903 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.935 1.175 1.470 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.707 1.044 2.154 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.547 2.531 1.333 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -4.348 2.793 0.444 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -3.233 3.472 2.276 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -3.776 4.327 2.228 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -2.872 3.220 3.185 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.777 0.178 0.169 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -5.134 1.145 0.171 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.287 -0.505 -0.959 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -6.630 -0.292 -1.320 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -7.373 0.573 -0.611 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -7.226 -0.946 -2.396 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -6.471 -1.844 -3.141 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -7.330 -2.835 -4.751 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -5.136 -2.080 -2.811 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -4.552 -1.414 -1.725 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 0.212 -0.354 3.051 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 2.988 0.111 0.472 0.00 0.00 +0.083 A ATOM 26 C LIG 1 1.924 -0.432 1.199 0.00 0.00 +0.149 A ATOM 27 F LIG 1 1.417 -1.617 0.821 0.00 0.00 -0.203 F ATOM 28 C LIG 1 1.373 0.241 2.294 0.00 0.00 -0.006 A ATOM 29 C LIG 1 1.919 1.480 2.659 0.00 0.00 +0.007 A ATOM 30 C LIG 1 2.989 2.023 1.940 0.00 0.00 +0.002 A ATOM 31 C LIG 1 3.526 1.339 0.849 0.00 0.00 +0.027 A BRANCH 25 32 ATOM 32 N LIG 1 3.562 -0.632 -0.618 0.00 0.00 -0.218 N ATOM 33 H LIG 1 2.890 -1.319 -0.979 0.00 0.00 +0.173 HD BRANCH 32 34 ATOM 34 S LIG 1 4.973 -1.503 -0.230 0.00 0.00 +0.043 S ATOM 35 O LIG 1 4.587 -2.897 -0.241 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 5.638 -0.909 0.909 0.00 0.00 -0.155 OA BRANCH 34 37 ATOM 37 C LIG 1 5.967 -1.201 -1.685 0.00 0.00 +0.188 C BRANCH 37 39 ATOM 38 C LIG 1 7.196 0.473 -3.098 0.00 0.00 +0.005 C ATOM 39 C LIG 1 6.308 0.269 -1.881 0.00 0.00 +0.021 C ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 9