REMARK Name = BDB010555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.351 -0.283 0.059 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.090 -0.448 -0.498 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.410 -1.652 -0.047 0.00 0.00 +0.115 A ATOM 4 C LIG 1 0.499 -2.043 0.921 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.366 -3.137 1.687 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -0.744 -3.825 1.415 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.691 -3.543 0.488 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.531 -2.440 -0.278 0.00 0.00 +0.101 A ATOM 9 N LIG 1 1.543 -1.176 0.999 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.993 -5.051 2.207 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -2.086 -5.786 1.944 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -2.786 -5.606 1.244 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.071 -6.824 2.790 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.908 -7.710 2.849 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -0.955 -6.723 3.583 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -0.269 -5.535 3.164 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.547 -2.199 -1.293 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -2.242 -2.299 -2.660 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -3.224 -2.063 -3.623 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -2.820 -2.163 -5.292 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -4.525 -1.740 -3.244 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.849 -1.660 -1.891 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.868 -1.894 -0.925 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 3.093 1.306 0.757 0.00 0.00 +0.102 C ATOM 25 N LIG 1 2.170 0.749 -0.267 0.00 0.00 -0.293 N ATOM 26 C LIG 1 2.647 0.922 -1.649 0.00 0.00 +0.136 C ATOM 27 C LIG 1 2.912 2.418 -1.903 0.00 0.00 +0.179 C ATOM 28 O LIG 1 3.785 2.997 -0.920 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 3.255 2.814 0.408 0.00 0.00 +0.182 C BRANCH 24 30 ATOM 30 C LIG 1 4.503 0.659 0.791 0.00 0.00 +0.027 C BRANCH 30 32 ATOM 31 C LIG 1 6.050 -1.290 1.134 0.00 0.00 +0.007 C ATOM 32 C LIG 1 4.613 -0.785 1.313 0.00 0.00 -0.015 C ATOM 33 C LIG 1 4.223 -0.896 2.788 0.00 0.00 +0.007 C ENDBRANCH 30 32 ENDBRANCH 24 30 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 -0.655 0.560 -1.236 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -1.750 1.261 -0.404 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -2.680 2.091 -1.313 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -2.264 3.556 -1.382 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.296 4.234 0.001 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -3.604 4.996 0.220 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -2.065 3.238 1.151 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.131 2.111 0.725 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7