REMARK Name = BDB051570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.639 -0.283 0.238 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -2.898 -0.801 -0.588 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.389 0.270 0.137 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.451 -0.529 -0.497 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.888 0.036 -0.660 0.00 0.00 +0.116 C ATOM 6 C LIG 1 1.868 -0.871 -1.436 0.00 0.00 +0.043 C ATOM 7 C LIG 1 1.097 -1.541 -2.595 0.00 0.00 +0.010 C ATOM 8 C LIG 1 -0.113 -2.348 -2.107 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.571 -1.968 -0.703 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.123 1.389 0.566 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.741 0.455 0.881 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -3.519 0.553 2.417 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -3.112 -0.672 4.454 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -3.455 -0.779 3.043 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -2.729 -1.307 2.556 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -5.080 -0.219 0.502 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -6.355 0.460 1.048 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -6.433 1.942 0.631 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -7.867 2.456 0.633 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -8.738 1.703 -0.374 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -8.283 0.262 -0.610 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -7.615 -0.330 0.625 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.155 -0.112 -1.920 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 4.149 -1.116 -2.532 0.00 0.00 -0.014 A ATOM 25 C LIG 1 4.744 -2.117 -1.739 0.00 0.00 +0.026 A ATOM 26 C LIG 1 5.651 -3.024 -2.293 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 6.366 -4.228 -1.292 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 5.982 -2.959 -3.642 0.00 0.00 +0.020 A ATOM 29 C LIG 1 5.403 -1.980 -4.444 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.497 -1.069 -3.895 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 2.773 0.837 -2.925 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 2.345 1.595 -2.495 0.00 0.00 +0.211 HD ENDBRANCH 23 31 BRANCH 23 33 ATOM 33 C LIG 1 3.841 0.675 -0.765 0.00 0.00 +0.041 C BRANCH 33 34 ATOM 34 C LIG 1 5.082 1.477 -1.203 0.00 0.00 +0.022 C BRANCH 34 35 ATOM 35 C LIG 1 5.744 2.189 -0.026 0.00 0.00 +0.106 C BRANCH 35 36 ATOM 36 N LIG 1 6.372 1.250 0.883 0.00 0.00 -0.299 N ATOM 37 H LIG 1 7.035 0.611 0.468 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 6.763 1.678 2.129 0.00 0.00 +0.299 C ATOM 39 N LIG 1 7.447 0.687 2.789 0.00 0.00 -0.302 N ATOM 40 H LIG 1 7.153 -0.247 2.546 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 7.863 0.901 4.152 0.00 0.00 +0.129 C ATOM 42 O LIG 1 6.532 2.787 2.587 0.00 0.00 -0.253 OA ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 6 23 TORSDOF 12