REMARK Name = BDB013058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.928 0.111 -0.157 0.00 0.00 +0.046 A ATOM 2 C LIG 1 1.349 -0.909 0.646 0.00 0.00 +0.173 A ATOM 3 N LIG 1 -0.012 -1.078 0.571 0.00 0.00 -0.253 N ATOM 4 C LIG 1 -0.303 -2.083 1.447 0.00 0.00 +0.232 A ATOM 5 N LIG 1 0.804 -2.526 2.001 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 -0.841 -0.311 -0.259 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -0.302 0.624 -0.996 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 1.848 -1.783 1.496 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 1.065 0.804 -0.934 0.00 0.00 +0.126 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.077 0.868 -0.285 0.00 0.00 +0.176 A ATOM 11 N LIG 1 5.668 -0.424 -0.262 0.00 0.00 -0.236 NA ATOM 12 C LIG 1 4.325 -0.613 -0.219 0.00 0.00 +0.121 A ATOM 13 C LIG 1 3.377 0.415 -0.208 0.00 0.00 +0.005 A ATOM 14 C LIG 1 3.866 1.731 -0.211 0.00 0.00 +0.013 A ATOM 15 C LIG 1 5.239 1.969 -0.251 0.00 0.00 +0.048 A BRANCH 10 17 ATOM 16 C LIG 1 8.521 -0.456 0.205 0.00 0.00 +0.202 C ATOM 17 S LIG 1 7.840 1.098 -0.307 0.00 0.00 +0.011 S ATOM 18 O LIG 1 8.153 2.074 0.724 0.00 0.00 -0.168 OA ATOM 19 O LIG 1 8.225 1.333 -1.688 0.00 0.00 -0.168 OA ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 6 20 ATOM 20 N LIG 1 -2.197 -0.562 -0.269 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -2.502 -1.493 -0.007 0.00 0.00 +0.149 HD BRANCH 20 22 ATOM 22 C LIG 1 -3.060 0.045 -1.270 0.00 0.00 +0.143 C BRANCH 22 23 ATOM 23 C LIG 1 -4.494 -0.186 -0.891 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -5.135 0.567 0.087 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -4.647 1.726 0.874 0.00 0.00 +0.080 C ATOM 26 C LIG 1 -5.767 1.811 1.911 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -6.952 1.172 1.382 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -6.464 0.331 0.416 0.00 0.00 +0.124 A ATOM 29 C LIG 1 -7.212 -0.652 -0.199 0.00 0.00 +0.049 A ATOM 30 C LIG 1 -6.584 -1.434 -1.169 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -5.243 -1.200 -1.501 0.00 0.00 +0.129 A ATOM 32 F LIG 1 -4.669 -1.980 -2.428 0.00 0.00 -0.205 F ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 6 20 TORSDOF 5