REMARK Name = BDB006414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.811 0.568 -3.952 0.00 0.00 +0.063 C ATOM 2 C LIG 1 1.431 0.395 -3.423 0.00 0.00 +0.017 A ATOM 3 N LIG 1 1.035 -0.673 -2.638 0.00 0.00 -0.340 N ATOM 4 C LIG 1 -0.306 -0.543 -2.304 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.760 0.641 -2.888 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.102 1.029 -2.709 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -2.957 0.230 -1.937 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -2.489 -0.960 -1.372 0.00 0.00 +0.015 A ATOM 9 C LIG 1 -1.158 -1.362 -1.543 0.00 0.00 +0.027 A ATOM 10 C LIG 1 0.334 1.216 -3.583 0.00 0.00 +0.031 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -4.368 0.677 -1.765 0.00 0.00 +0.245 C ATOM 12 N LIG 1 -4.990 0.289 -0.597 0.00 0.00 -0.305 N ATOM 13 H LIG 1 -4.419 -0.065 0.158 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 -4.903 1.378 -2.615 0.00 0.00 -0.270 OA BRANCH 12 15 ATOM 15 C LIG 1 -6.328 0.749 -0.261 0.00 0.00 +0.100 C ATOM 16 C LIG 1 -7.397 0.040 -1.099 0.00 0.00 +0.033 C BRANCH 15 17 ATOM 17 C LIG 1 -6.562 0.573 1.231 0.00 0.00 -0.027 A ATOM 18 C LIG 1 -6.703 -0.699 1.810 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -6.896 -0.839 3.187 0.00 0.00 +0.015 A ATOM 20 C LIG 1 -6.942 0.293 3.997 0.00 0.00 +0.018 A ATOM 21 BR LIG 1 -7.200 0.103 5.860 0.00 0.00 -0.050 Br ATOM 22 C LIG 1 -6.794 1.562 3.445 0.00 0.00 +0.015 A ATOM 23 C LIG 1 -6.602 1.701 2.068 0.00 0.00 +0.006 A ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 7 11 BRANCH 3 24 ATOM 24 C LIG 1 1.882 -1.806 -2.264 0.00 0.00 +0.157 C BRANCH 24 25 ATOM 25 C LIG 1 2.857 -1.476 -1.159 0.00 0.00 -0.028 A ATOM 26 C LIG 1 4.219 -1.766 -1.320 0.00 0.00 +0.006 A ATOM 27 C LIG 1 5.134 -1.483 -0.301 0.00 0.00 +0.009 A ATOM 28 C LIG 1 4.712 -0.911 0.908 0.00 0.00 -0.017 A ATOM 29 C LIG 1 3.347 -0.640 1.073 0.00 0.00 +0.009 A ATOM 30 C LIG 1 2.430 -0.920 0.055 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 5.676 -0.616 1.979 0.00 0.00 -0.004 A ATOM 32 C LIG 1 6.663 0.384 1.874 0.00 0.00 +0.067 A ATOM 33 C LIG 1 7.614 0.572 2.890 0.00 0.00 +0.015 A ATOM 34 C LIG 1 7.571 -0.213 4.040 0.00 0.00 +0.001 A ATOM 35 C LIG 1 6.587 -1.189 4.175 0.00 0.00 +0.001 A ATOM 36 C LIG 1 5.653 -1.390 3.155 0.00 0.00 +0.009 A BRANCH 32 37 ATOM 37 C LIG 1 6.768 1.274 0.703 0.00 0.00 +0.337 C ATOM 38 O LIG 1 7.778 1.486 0.058 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 5.615 1.922 0.469 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 5.799 2.486 -0.310 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 8