REMARK Name = BDB060007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.607 -0.174 -0.122 0.00 0.00 +0.166 C ATOM 2 C LIG 1 -1.155 -1.465 -0.876 0.00 0.00 +0.006 C ATOM 3 C LIG 1 -1.067 -1.238 -2.419 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -1.485 -2.462 -3.232 0.00 0.00 +0.160 C ATOM 5 O LIG 1 -1.101 -3.656 -2.563 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 -1.869 -3.881 -1.384 0.00 0.00 +0.160 C ATOM 7 C LIG 1 -2.184 -2.595 -0.623 0.00 0.00 +0.037 C ATOM 8 C LIG 1 0.247 -1.910 -0.368 0.00 0.00 +0.046 C ATOM 9 C LIG 1 0.444 -1.752 1.121 0.00 0.00 -0.025 A ATOM 10 C LIG 1 0.634 -0.475 1.694 0.00 0.00 +0.040 A ATOM 11 C LIG 1 0.930 -0.387 3.060 0.00 0.00 +0.024 A ATOM 12 C LIG 1 1.005 -1.532 3.853 0.00 0.00 +0.002 A ATOM 13 C LIG 1 0.793 -2.786 3.287 0.00 0.00 +0.000 A ATOM 14 N LIG 1 0.531 0.705 0.895 0.00 0.00 -0.265 N ATOM 15 C LIG 1 0.515 -2.896 1.928 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -0.485 0.893 -0.049 0.00 0.00 +0.241 C ATOM 17 O LIG 1 -0.550 1.890 -0.778 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 -4.070 0.276 -0.334 0.00 0.00 +0.230 C ATOM 19 N LIG 1 -2.772 0.474 -0.740 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -2.590 1.356 -1.223 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -4.398 -0.530 0.532 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -5.097 1.157 -1.076 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -5.083 0.802 -2.565 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -5.776 3.492 -1.300 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -4.745 2.578 -0.829 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -4.652 2.702 0.181 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 14 27 ATOM 27 C LIG 1 1.474 1.817 1.113 0.00 0.00 +0.153 C BRANCH 27 28 ATOM 28 C LIG 1 2.951 1.441 0.998 0.00 0.00 +0.020 A ATOM 29 C LIG 1 3.863 1.584 2.096 0.00 0.00 -0.010 A ATOM 30 C LIG 1 5.205 1.150 1.923 0.00 0.00 -0.016 A ATOM 31 C LIG 1 6.133 1.242 2.974 0.00 0.00 +0.023 A ATOM 32 C LIG 1 5.762 1.766 4.204 0.00 0.00 +0.018 A ATOM 33 C LIG 1 4.468 2.222 4.400 0.00 0.00 +0.016 A ATOM 34 BR LIG 1 7.023 1.870 5.612 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 5.624 0.635 0.692 0.00 0.00 +0.012 A ATOM 36 C LIG 1 4.747 0.542 -0.384 0.00 0.00 +0.046 A ATOM 37 C LIG 1 3.540 2.140 3.359 0.00 0.00 +0.010 A ATOM 38 C LIG 1 3.421 0.947 -0.245 0.00 0.00 +0.125 A BRANCH 38 39 ATOM 39 O LIG 1 2.507 0.910 -1.268 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 2.910 0.328 -2.502 0.00 0.00 +0.277 C ENDBRANCH 38 39 ENDBRANCH 27 28 ENDBRANCH 14 27 TORSDOF 6