REMARK Name = BDB006544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.166 -0.740 -4.765 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.044 -0.066 -3.442 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.974 -0.145 -2.360 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.472 0.627 -1.310 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -1.153 0.744 -0.086 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -2.372 0.072 0.067 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.905 -0.691 -0.973 0.00 0.00 +0.037 A ATOM 8 N LIG 1 0.731 1.163 -1.740 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -2.204 -0.815 -2.182 0.00 0.00 +0.023 A ATOM 10 C LIG 1 0.995 0.759 -3.036 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.219 1.170 -3.783 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -4.200 -1.416 -0.840 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -5.103 -0.900 0.055 0.00 0.00 -0.303 N ATOM 14 H LIG 1 -4.947 -0.013 0.522 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.433 -2.406 -1.526 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.415 -1.491 0.278 0.00 0.00 +0.119 C ATOM 17 C LIG 1 -6.307 -2.697 1.212 0.00 0.00 +0.034 C BRANCH 16 18 ATOM 18 C LIG 1 -7.358 -0.450 0.869 0.00 0.00 +0.062 A ATOM 19 N LIG 1 -6.798 0.575 1.572 0.00 0.00 -0.243 NA ATOM 20 C LIG 1 -7.634 1.493 2.104 0.00 0.00 +0.107 A ATOM 21 BR LIG 1 -6.854 2.922 3.078 0.00 0.00 -0.029 Br ATOM 22 C LIG 1 -9.013 1.444 1.974 0.00 0.00 +0.035 A ATOM 23 C LIG 1 -9.570 0.391 1.256 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -8.735 -0.571 0.696 0.00 0.00 +0.025 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 1.567 2.068 -0.950 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 2.808 1.404 -0.400 0.00 0.00 -0.028 A ATOM 27 C LIG 1 4.057 2.021 -0.554 0.00 0.00 +0.006 A ATOM 28 C LIG 1 5.213 1.436 -0.029 0.00 0.00 +0.009 A ATOM 29 C LIG 1 5.152 0.224 0.675 0.00 0.00 -0.017 A ATOM 30 C LIG 1 3.900 -0.386 0.836 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.742 0.199 0.313 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 6.370 -0.400 1.213 0.00 0.00 -0.004 A ATOM 33 C LIG 1 7.146 0.172 2.242 0.00 0.00 +0.067 A ATOM 34 C LIG 1 8.346 -0.424 2.660 0.00 0.00 +0.015 A ATOM 35 C LIG 1 8.772 -1.619 2.083 0.00 0.00 +0.001 A ATOM 36 C LIG 1 8.008 -2.215 1.084 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.823 -1.610 0.652 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 6.762 1.422 2.926 0.00 0.00 +0.337 C ATOM 39 O LIG 1 7.484 2.385 3.105 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 5.521 1.351 3.434 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 5.387 2.215 3.874 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8