REMARK Name = BDB014321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.909 -1.786 0.731 0.00 0.00 +0.052 A ATOM 2 N LIG 1 -0.909 -0.974 0.208 0.00 0.00 -0.331 N ATOM 3 C LIG 1 0.291 -1.219 0.865 0.00 0.00 +0.109 A ATOM 4 C LIG 1 0.032 -2.220 1.796 0.00 0.00 +0.095 A ATOM 5 N LIG 1 0.970 -2.755 2.604 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 2.193 -2.222 2.391 0.00 0.00 +0.241 A ATOM 7 N LIG 1 2.534 -1.253 1.524 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.589 -0.706 0.740 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -1.335 -2.551 1.727 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.353 -3.548 -2.430 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.970 -2.655 -1.287 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.648 -2.626 -0.822 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -3.291 -1.816 0.264 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -4.270 -1.053 0.906 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -5.590 -1.087 0.457 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.939 -1.886 -0.633 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.284 -2.800 3.253 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.459 -2.473 3.246 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 2.789 -3.767 4.077 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 1.821 -3.871 3.920 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.905 0.329 -0.137 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.248 1.090 0.010 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.297 0.801 -0.176 0.00 0.00 +0.072 C ATOM 24 C LIG 1 3.276 2.298 -0.517 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 4.076 0.062 -1.269 0.00 0.00 +0.009 C ATOM 26 C LIG 1 5.594 0.381 -1.403 0.00 0.00 +0.005 C ATOM 27 C LIG 1 5.791 -1.092 -1.815 0.00 0.00 +0.001 C ATOM 28 C LIG 1 4.521 -1.406 -1.000 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -1.083 -0.075 -0.936 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 -1.147 1.393 -0.573 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -0.711 2.338 -1.514 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -0.761 3.704 -1.229 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -1.259 4.163 -0.008 0.00 0.00 +0.130 A ATOM 34 C LIG 1 -1.713 3.233 0.925 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -1.664 1.862 0.642 0.00 0.00 +0.009 A BRANCH 33 36 ATOM 36 O LIG 1 -1.246 5.520 0.134 0.00 0.00 -0.406 OA BRANCH 36 37 ATOM 37 C LIG 1 -1.738 6.063 1.347 0.00 0.00 +0.575 C ATOM 38 F LIG 1 -3.037 5.745 1.532 0.00 0.00 -0.133 F ATOM 39 F LIG 1 -1.013 5.632 2.402 0.00 0.00 -0.133 F ATOM 40 F LIG 1 -1.638 7.409 1.292 0.00 0.00 -0.133 F ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 10