REMARK Name = BDB062663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.310 0.497 -0.901 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.251 -0.057 -1.881 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.027 -0.302 -0.984 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -0.259 -0.830 0.295 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.861 0.126 0.471 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 1.618 -0.362 0.954 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.103 0.733 -3.174 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -0.017 0.040 -4.391 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -0.016 -1.303 -4.383 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -0.153 0.715 -5.605 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -0.319 -0.154 -7.081 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.162 2.107 -5.629 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -0.040 2.817 -4.436 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.090 2.137 -3.221 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -1.960 -1.313 -1.701 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -1.961 -2.693 -1.447 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -1.157 -3.232 -0.525 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -2.794 -3.580 -2.131 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -3.659 -3.102 -3.104 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -4.694 -4.191 -3.944 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -3.693 -1.745 -3.393 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.852 -0.865 -2.702 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 3.616 0.391 -0.177 0.00 0.00 -0.281 N ATOM 24 H LIG 1 3.248 1.006 0.545 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.736 -0.041 -1.157 0.00 0.00 +0.235 C ATOM 26 O LIG 1 3.018 -0.748 -2.117 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 5.652 0.666 1.076 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.988 0.092 -0.031 0.00 0.00 +0.076 A ATOM 29 C LIG 1 5.695 -0.729 -0.909 0.00 0.00 +0.028 A ATOM 30 C LIG 1 7.054 -0.981 -0.696 0.00 0.00 +0.017 A ATOM 31 C LIG 1 7.713 -0.417 0.401 0.00 0.00 +0.062 A ATOM 32 C LIG 1 7.010 0.406 1.291 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 5.516 2.135 2.951 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.867 1.461 1.879 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 9.155 -0.716 0.580 0.00 0.00 +0.337 C ATOM 36 O LIG 1 9.828 -1.434 -0.133 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 9.690 -0.098 1.649 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 10.628 -0.384 1.636 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -1.785 1.050 -0.665 0.00 0.00 +0.095 C BRANCH 39 40 ATOM 40 N LIG 1 -3.113 0.902 -0.051 0.00 0.00 -0.311 NA ATOM 41 H LIG 1 -3.054 0.430 0.848 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.761 2.196 0.157 0.00 0.00 +0.116 C BRANCH 42 43 ATOM 43 C LIG 1 -5.083 2.017 0.863 0.00 0.00 -0.030 A ATOM 44 C LIG 1 -5.259 2.473 2.176 0.00 0.00 +0.050 A ATOM 45 C LIG 1 -6.478 2.288 2.820 0.00 0.00 +0.117 A ATOM 46 C LIG 1 -7.535 1.647 2.182 0.00 0.00 +0.045 A ATOM 47 C LIG 1 -7.367 1.184 0.877 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -6.149 1.369 0.221 0.00 0.00 +0.005 A BRANCH 45 49 ATOM 49 O LIG 1 -6.596 2.753 4.097 0.00 0.00 -0.507 OA ATOM 50 H LIG 1 -7.487 2.540 4.418 0.00 0.00 +0.292 HD ENDBRANCH 45 49 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 51 ATOM 51 C LIG 1 -1.088 -0.976 1.587 0.00 0.00 +0.025 C BRANCH 51 52 ATOM 52 C LIG 1 -0.483 -1.755 2.799 0.00 0.00 -0.036 C ATOM 53 C LIG 1 -0.011 -3.163 2.402 0.00 0.00 +0.010 C ATOM 54 C LIG 1 -1.604 -1.903 3.853 0.00 0.00 +0.010 C ATOM 55 C LIG 1 0.683 -1.002 3.463 0.00 0.00 +0.010 C ENDBRANCH 51 52 ENDBRANCH 4 51 TORSDOF 14