REMARK Name = BDB031987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.952 -3.394 -2.417 0.00 0.00 +0.053 C ATOM 2 C LIG 1 -0.232 -2.617 -1.929 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.464 -3.400 -1.652 0.00 0.00 +0.259 A ATOM 4 O LIG 1 -1.459 -4.614 -1.848 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 -2.566 -2.696 -1.173 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -3.800 -3.466 -1.028 0.00 0.00 +0.154 C ATOM 7 C LIG 1 -2.566 -1.312 -0.910 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -1.464 -0.601 -1.279 0.00 0.00 +0.118 A ATOM 9 C LIG 1 -0.258 -1.292 -1.722 0.00 0.00 +0.152 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.508 0.902 -1.166 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -0.863 1.587 -2.173 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -0.369 1.065 -2.887 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.146 1.464 -0.278 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -0.804 3.012 -2.212 0.00 0.00 +0.073 C ATOM 15 C LIG 1 0.315 3.710 -2.936 0.00 0.00 +0.024 C ATOM 16 C LIG 1 0.247 3.759 -1.438 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 8 10 BRANCH 7 17 ATOM 17 N LIG 1 -3.701 -0.706 -0.355 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.681 0.320 -0.460 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.154 -0.919 0.985 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.299 -0.230 1.422 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.915 0.623 0.587 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -5.820 -0.397 2.702 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -5.191 -1.276 3.577 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -5.948 -1.546 5.493 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -4.055 -1.978 3.175 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -3.540 -1.800 1.884 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 7 17 BRANCH 9 27 ATOM 27 O LIG 1 0.868 -0.517 -1.963 0.00 0.00 -0.455 OA BRANCH 27 28 ATOM 28 C LIG 1 1.697 -0.181 -0.914 0.00 0.00 +0.129 A ATOM 29 C LIG 1 2.782 0.627 -1.251 0.00 0.00 +0.053 A ATOM 30 C LIG 1 3.702 1.061 -0.275 0.00 0.00 -0.006 A ATOM 31 C LIG 1 4.842 1.932 -0.726 0.00 0.00 +0.144 C ATOM 32 N LIG 1 5.924 2.058 0.237 0.00 0.00 -0.173 NA ATOM 33 H LIG 1 6.559 1.266 0.290 0.00 0.00 +0.150 HD ATOM 34 S LIG 1 5.408 2.464 1.767 0.00 0.00 +0.112 S ATOM 35 N LIG 1 4.478 1.081 2.087 0.00 0.00 -0.196 N ATOM 36 C LIG 1 4.062 1.010 3.510 0.00 0.00 +0.158 C ATOM 37 O LIG 1 4.537 3.612 1.686 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 6.571 2.441 2.621 0.00 0.00 -0.138 OA ATOM 39 C LIG 1 3.499 0.722 1.073 0.00 0.00 +0.057 A ATOM 40 C LIG 1 2.439 -0.145 1.384 0.00 0.00 +0.028 A ATOM 41 C LIG 1 1.536 -0.582 0.407 0.00 0.00 +0.048 A ENDBRANCH 27 28 ENDBRANCH 9 27 TORSDOF 6