REMARK Name = BDB030467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.345 1.054 2.192 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -0.795 1.852 2.129 0.00 0.00 +0.289 A ATOM 3 O LIG 1 -0.794 3.060 2.356 0.00 0.00 -0.264 OA ATOM 4 C LIG 1 -2.051 1.144 1.749 0.00 0.00 +0.209 A ATOM 5 F LIG 1 -3.168 1.899 1.824 0.00 0.00 -0.198 F ATOM 6 C LIG 1 -2.086 -0.154 1.385 0.00 0.00 +0.086 A ATOM 7 C LIG 1 -0.812 -0.888 1.422 0.00 0.00 +0.077 A ATOM 8 C LIG 1 0.312 -0.289 1.846 0.00 0.00 +0.104 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.733 -2.326 1.025 0.00 0.00 +0.245 C ATOM 10 O LIG 1 -1.640 -3.115 1.270 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 0.368 -2.712 0.323 0.00 0.00 -0.325 N ATOM 12 H LIG 1 0.365 -3.652 -0.050 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 1.032 -2.061 -0.097 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -3.234 -0.864 1.056 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -3.150 -1.884 1.163 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.318 -0.512 0.224 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -5.437 -1.364 0.182 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -5.420 -2.505 0.891 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -6.568 -1.075 -0.576 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -6.602 0.102 -1.314 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -8.276 0.561 -2.455 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -5.516 0.976 -1.290 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -4.384 0.670 -0.522 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 1.632 1.687 2.492 0.00 0.00 +0.163 C BRANCH 24 28 ATOM 25 C LIG 1 3.684 1.398 -0.662 0.00 0.00 +0.175 A ATOM 26 C LIG 1 3.172 1.106 0.595 0.00 0.00 +0.169 A ATOM 27 F LIG 1 3.424 -0.072 1.185 0.00 0.00 -0.201 F ATOM 28 C LIG 1 2.358 2.044 1.222 0.00 0.00 +0.012 A ATOM 29 C LIG 1 2.143 3.265 0.573 0.00 0.00 +0.028 A ATOM 30 C LIG 1 2.744 3.483 -0.662 0.00 0.00 +0.113 A ATOM 31 N LIG 1 3.510 2.569 -1.301 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 4.371 0.437 -1.443 0.00 0.00 -0.187 N ATOM 33 H LIG 1 4.818 0.933 -2.215 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 3.343 -0.702 -2.117 0.00 0.00 +0.110 S ATOM 35 O LIG 1 2.462 -1.278 -1.125 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 2.841 -0.186 -3.364 0.00 0.00 -0.138 OA BRANCH 34 38 ATOM 37 C LIG 1 5.103 -2.589 -1.402 0.00 0.00 +0.129 C ATOM 38 N LIG 1 4.479 -1.868 -2.519 0.00 0.00 -0.180 NA ATOM 39 H LIG 1 4.079 -2.493 -3.220 0.00 0.00 +0.149 HD ENDBRANCH 34 38 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 8