REMARK Name = BDB030871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.409 1.014 2.005 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.155 0.725 3.227 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -1.473 0.337 3.168 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.175 0.222 2.024 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -1.532 0.495 0.884 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.260 0.896 0.834 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.269 0.241 -0.226 0.00 0.00 +0.052 A ATOM 8 C LIG 1 5.181 1.391 0.587 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 6.667 2.549 0.849 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 3.960 1.685 1.216 0.00 0.00 +0.063 A ATOM 11 C LIG 1 2.831 0.879 1.067 0.00 0.00 +0.010 A ATOM 12 C LIG 1 1.783 1.460 1.847 0.00 0.00 +0.026 A ATOM 13 C LIG 1 2.287 2.615 2.411 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.930 -0.265 0.250 0.00 0.00 +0.012 A ATOM 15 N LIG 1 3.601 2.729 2.039 0.00 0.00 -0.359 N ATOM 16 H LIG 1 4.224 3.478 2.310 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 4.144 -0.570 -0.385 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.836 -1.080 -1.670 0.00 0.00 +0.404 C ATOM 19 N LIG 1 6.502 -0.043 -0.850 0.00 0.00 -0.250 N ATOM 20 H LIG 1 7.262 0.603 -0.678 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 6.131 -2.003 -2.046 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 8.634 -1.952 -2.890 0.00 0.00 +0.282 C ATOM 23 O LIG 1 8.141 -0.928 -2.025 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 0.557 0.813 4.525 0.00 0.00 +0.421 C ATOM 25 F LIG 1 0.751 2.096 4.939 0.00 0.00 -0.166 F ATOM 26 F LIG 1 1.782 0.219 4.527 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -0.128 0.213 5.543 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -2.188 0.381 -0.339 0.00 0.00 -0.311 N ATOM 29 H LIG 1 -1.639 0.901 -1.015 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.602 0.454 -0.481 0.00 0.00 +0.074 C ATOM 31 C LIG 1 -4.060 0.175 -1.942 0.00 0.00 +0.029 C ATOM 32 C LIG 1 -5.123 -0.713 -1.349 0.00 0.00 -0.023 C ATOM 33 C LIG 1 -5.573 -1.957 -2.075 0.00 0.00 +0.025 C ATOM 34 C LIG 1 -6.981 -1.679 -1.482 0.00 0.00 +0.052 C ATOM 35 C LIG 1 -6.548 -0.204 -1.261 0.00 0.00 +0.025 C ATOM 36 C LIG 1 -4.337 -0.852 -0.062 0.00 0.00 +0.029 C BRANCH 34 37 ATOM 37 N LIG 1 -7.979 -1.742 -2.544 0.00 0.00 -0.327 NA ATOM 38 H LIG 1 -8.894 -1.391 -2.266 0.00 0.00 +0.118 HD ATOM 39 H LIG 1 -7.732 -1.240 -3.396 0.00 0.00 +0.118 HD ENDBRANCH 34 37 ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 7