REMARK Name = BDB010879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.322 -0.656 -1.061 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.476 0.122 -0.274 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.770 1.448 -0.535 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -1.632 1.391 -1.617 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -2.116 2.459 -2.270 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.674 3.615 -1.756 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -0.869 3.788 -0.693 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -0.414 2.698 -0.032 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -1.963 0.111 -1.926 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.146 4.833 -2.453 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -2.974 4.710 -3.503 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.334 3.856 -3.898 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.238 5.948 -3.939 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -3.955 6.238 -4.882 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.563 6.841 -3.144 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.852 6.062 -2.174 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.374 2.961 1.166 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -0.063 2.544 2.433 0.00 0.00 +0.030 A ATOM 19 C LIG 1 0.700 2.812 3.571 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 0.158 2.261 5.107 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 1.897 3.516 3.473 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.330 3.966 2.227 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.570 3.696 1.087 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -2.334 -2.682 -2.165 0.00 0.00 +0.050 C ATOM 25 C LIG 1 -1.534 -2.160 -0.956 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 C LIG 1 -2.184 -2.547 0.404 0.00 0.00 +0.032 C ATOM 27 C LIG 1 -3.529 -1.841 0.683 0.00 0.00 +0.035 C ATOM 28 C LIG 1 -4.396 -2.617 1.672 0.00 0.00 +0.160 C ATOM 29 O LIG 1 -3.573 -3.302 2.608 0.00 0.00 -0.380 OA ATOM 30 C LIG 1 -2.843 -4.377 2.012 0.00 0.00 +0.160 C ATOM 31 C LIG 1 -2.357 -4.062 0.595 0.00 0.00 +0.035 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 O LIG 1 -0.240 -2.768 -1.040 0.00 0.00 -0.381 OA ATOM 33 H LIG 1 0.071 -2.650 -1.956 0.00 0.00 +0.211 HD ENDBRANCH 25 32 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 0.556 -0.361 0.633 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 2.003 -0.024 0.211 0.00 0.00 +0.009 C ATOM 36 C LIG 1 2.450 -0.742 -1.079 0.00 0.00 +0.005 C ATOM 37 C LIG 1 3.184 -2.048 -0.789 0.00 0.00 +0.003 C ATOM 38 C LIG 1 4.464 -1.821 0.037 0.00 0.00 -0.014 C ATOM 39 C LIG 1 5.702 -1.753 -0.857 0.00 0.00 +0.007 C ATOM 40 C LIG 1 4.379 -0.563 0.920 0.00 0.00 +0.003 C ATOM 41 C LIG 1 2.952 -0.315 1.392 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7