REMARK Name = BDB008681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.068 -1.194 1.049 0.00 0.00 +0.166 A ATOM 2 N LIG 1 -1.083 -0.934 0.102 0.00 0.00 -0.314 N ATOM 3 C LIG 1 0.134 -1.311 0.635 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.193 -1.820 1.878 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.688 -2.351 2.740 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.935 -2.349 2.237 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.350 -1.875 1.046 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.462 -1.314 0.206 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.525 -1.730 2.130 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.501 -1.790 1.284 0.00 0.00 +0.149 A ATOM 11 C LIG 1 -3.499 -0.908 0.879 0.00 0.00 +0.148 A ATOM 12 N LIG 1 -3.769 0.302 0.321 0.00 0.00 -0.245 NA ATOM 13 C LIG 1 -5.068 0.646 0.149 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -5.349 1.984 -0.467 0.00 0.00 +0.065 C ATOM 15 C LIG 1 -6.120 -0.190 0.511 0.00 0.00 +0.026 A ATOM 16 C LIG 1 -5.830 -1.428 1.077 0.00 0.00 +0.049 A BRANCH 10 18 ATOM 17 C LIG 1 -4.333 -3.040 3.202 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -4.222 -3.034 1.777 0.00 0.00 -0.493 OA ENDBRANCH 10 18 ENDBRANCH 1 11 BRANCH 6 19 ATOM 19 C LIG 1 2.974 -2.946 3.149 0.00 0.00 +0.375 C ATOM 20 O LIG 1 4.167 -3.042 2.917 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 2.407 -3.380 4.312 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 1.436 -3.205 4.296 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 1.862 -0.789 -1.011 0.00 0.00 -0.324 N ATOM 24 H LIG 1 1.339 0.052 -1.230 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 3.282 -0.630 -1.365 0.00 0.00 +0.072 C ATOM 26 C LIG 1 4.003 -1.968 -1.498 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 4.003 0.410 -0.500 0.00 0.00 +0.009 C ATOM 28 C LIG 1 5.402 0.894 -0.984 0.00 0.00 +0.005 C ATOM 29 C LIG 1 5.748 1.141 0.498 0.00 0.00 +0.001 C ATOM 30 C LIG 1 4.705 0.061 0.847 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 -1.321 -0.518 -1.278 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -0.934 0.916 -1.574 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -0.477 1.239 -2.862 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -0.116 2.549 -3.187 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.212 3.572 -2.235 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.697 3.259 -0.958 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -1.057 1.948 -0.633 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 0.151 4.993 -2.593 0.00 0.00 +0.417 C ATOM 39 F LIG 1 1.146 5.069 -3.521 0.00 0.00 -0.166 F ATOM 40 F LIG 1 0.583 5.721 -1.526 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.901 5.679 -3.115 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10