REMARK Name = BDB031788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.011 -2.309 -0.028 0.00 0.00 -0.041 A ATOM 2 C LIG 1 1.105 -2.278 1.050 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -0.183 -1.777 0.828 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.623 -1.324 -0.408 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.969 -0.890 -0.190 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -2.332 -1.083 1.081 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.264 -1.385 -1.498 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -1.251 -1.616 1.664 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -1.308 -1.849 2.648 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 1.561 -1.881 -1.289 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 3.907 1.879 -0.536 0.00 0.00 +0.120 A ATOM 12 C LIG 1 3.693 0.599 -0.013 0.00 0.00 +0.052 A ATOM 13 C LIG 1 4.561 -0.427 -0.366 0.00 0.00 -0.007 A ATOM 14 C LIG 1 4.623 -1.889 -0.016 0.00 0.00 +0.081 C ATOM 15 C LIG 1 3.428 -2.807 0.150 0.00 0.00 +0.040 C ATOM 16 C LIG 1 5.857 -2.386 -0.733 0.00 0.00 +0.228 C ATOM 17 N LIG 1 6.391 -1.308 -1.417 0.00 0.00 -0.284 N ATOM 18 H LIG 1 7.228 -1.378 -1.976 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 6.278 -3.530 -0.701 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 4.256 -2.392 1.350 0.00 0.00 +0.031 C ATOM 21 C LIG 1 5.645 -0.146 -1.212 0.00 0.00 +0.038 A ATOM 22 C LIG 1 5.895 1.105 -1.731 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.006 2.124 -1.383 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 1.921 2.759 0.433 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.123 2.977 -0.297 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -2.731 -0.391 -1.192 0.00 0.00 -0.281 N ATOM 27 H LIG 1 -2.313 -0.299 -2.110 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.934 0.349 -1.111 0.00 0.00 +0.146 A ATOM 29 C LIG 1 -4.715 0.503 -2.253 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 -4.252 -0.108 -3.793 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 -5.897 1.196 -2.105 0.00 0.00 +0.136 A ATOM 32 N LIG 1 -6.322 1.711 -0.934 0.00 0.00 -0.238 NA ATOM 33 C LIG 1 -5.516 1.507 0.123 0.00 0.00 +0.139 A ATOM 34 N LIG 1 -4.338 0.864 0.069 0.00 0.00 -0.215 NA BRANCH 33 35 ATOM 35 C LIG 1 -5.948 2.078 1.483 0.00 0.00 +0.108 C ATOM 36 C LIG 1 -5.663 1.265 2.754 0.00 0.00 +0.173 C ATOM 37 O LIG 1 -6.999 1.534 3.259 0.00 0.00 -0.378 OA ATOM 38 C LIG 1 -7.410 1.930 1.923 0.00 0.00 +0.173 C ENDBRANCH 33 35 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 5