REMARK Name = BDB030397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.777 0.364 1.384 0.00 0.00 +0.063 A ATOM 2 C LIG 1 -2.225 1.684 1.634 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -1.276 2.595 2.121 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -1.626 3.854 2.425 0.00 0.00 -0.200 F ATOM 5 C LIG 1 0.046 2.215 2.358 0.00 0.00 +0.164 A ATOM 6 F LIG 1 0.914 3.124 2.829 0.00 0.00 -0.202 F ATOM 7 C LIG 1 0.480 0.911 2.124 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -0.446 -0.020 1.638 0.00 0.00 +0.022 A ENDROOT BRANCH 1 11 ATOM 9 N LIG 1 -2.280 -1.445 -0.155 0.00 0.00 -0.190 N ATOM 10 H LIG 1 -1.291 -1.563 -0.333 0.00 0.00 +0.183 HD ATOM 11 C LIG 1 -2.740 -0.645 0.871 0.00 0.00 +0.269 C ATOM 12 O LIG 1 -3.865 -0.689 1.360 0.00 0.00 -0.268 OA BRANCH 9 13 ATOM 13 O LIG 1 -3.067 -2.602 -0.382 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 14 C LIG 1 -4.577 -3.818 -1.737 0.00 0.00 +0.043 C ATOM 15 C LIG 1 -3.711 -2.554 -1.671 0.00 0.00 +0.087 C ATOM 16 C LIG 1 -2.664 -2.608 -2.790 0.00 0.00 +0.043 C ATOM 17 C LIG 1 -4.617 -1.325 -1.822 0.00 0.00 +0.043 C ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 1 11 BRANCH 2 18 ATOM 18 N LIG 1 -3.558 2.042 1.331 0.00 0.00 -0.309 N ATOM 19 H LIG 1 -4.222 1.265 1.450 0.00 0.00 +0.152 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.178 3.236 0.923 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -5.566 3.378 1.099 0.00 0.00 +0.145 A ATOM 22 F LIG 1 -6.267 2.362 1.629 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -6.249 4.535 0.735 0.00 0.00 +0.054 A ATOM 24 C LIG 1 -5.536 5.593 0.181 0.00 0.00 +0.016 A ATOM 25 I LIG 1 -6.527 7.332 -0.372 0.00 0.00 -0.044 I ATOM 26 C LIG 1 -4.159 5.487 -0.007 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -3.487 4.314 0.364 0.00 0.00 +0.027 A ENDBRANCH 18 20 ENDBRANCH 2 18 BRANCH 7 28 ATOM 28 C LIG 1 1.917 0.525 2.367 0.00 0.00 +0.076 C BRANCH 28 29 ATOM 29 C LIG 1 2.793 0.734 1.157 0.00 0.00 -0.006 A ATOM 30 C LIG 1 2.965 -0.283 0.213 0.00 0.00 +0.149 A ATOM 31 F LIG 1 2.350 -1.465 0.393 0.00 0.00 -0.203 F ATOM 32 C LIG 1 3.765 -0.099 -0.919 0.00 0.00 +0.083 A ATOM 33 C LIG 1 4.391 1.128 -1.126 0.00 0.00 +0.027 A ATOM 34 C LIG 1 4.222 2.158 -0.198 0.00 0.00 +0.002 A ATOM 35 C LIG 1 3.430 1.963 0.937 0.00 0.00 +0.007 A BRANCH 32 36 ATOM 36 N LIG 1 3.944 -1.181 -1.836 0.00 0.00 -0.217 N ATOM 37 H LIG 1 3.239 -1.917 -1.768 0.00 0.00 +0.173 HD BRANCH 36 38 ATOM 38 S LIG 1 5.485 -1.885 -1.938 0.00 0.00 +0.049 S ATOM 39 O LIG 1 6.448 -0.862 -2.282 0.00 0.00 -0.155 OA ATOM 40 O LIG 1 5.303 -3.045 -2.787 0.00 0.00 -0.155 OA BRANCH 38 41 ATOM 41 C LIG 1 5.923 -2.502 -0.278 0.00 0.00 +0.104 C ATOM 42 C LIG 1 4.924 -3.465 0.317 0.00 0.00 +0.033 C ATOM 43 C LIG 1 6.250 -3.972 -0.189 0.00 0.00 +0.033 C ATOM 44 C LIG 1 6.674 -1.522 0.547 0.00 0.00 +0.037 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 28 29 ENDBRANCH 7 28 TORSDOF 10