REMARK Name = BDB062013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.671 0.582 -0.960 0.00 0.00 -0.311 N ATOM 2 H LIG 1 1.079 1.410 -1.011 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 2.991 0.926 -0.802 0.00 0.00 +0.247 C ATOM 4 O LIG 1 3.334 2.104 -0.815 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 4.016 -0.107 -0.578 0.00 0.00 +0.072 A ATOM 6 C LIG 1 4.157 -1.196 -1.432 0.00 0.00 +0.135 A ATOM 7 F LIG 1 3.336 -1.366 -2.479 0.00 0.00 -0.205 F ATOM 8 C LIG 1 5.156 -2.138 -1.208 0.00 0.00 +0.039 A ATOM 9 C LIG 1 6.037 -1.977 -0.136 0.00 0.00 +0.007 A ATOM 10 C LIG 1 5.936 -0.863 0.712 0.00 0.00 -0.041 A ATOM 11 C LIG 1 4.912 0.068 0.486 0.00 0.00 +0.020 A BRANCH 10 12 ATOM 12 C LIG 1 6.897 -0.679 1.865 0.00 0.00 +0.093 C BRANCH 12 13 ATOM 13 C LIG 1 8.360 -0.712 1.439 0.00 0.00 +0.074 A ATOM 14 C LIG 1 8.981 0.483 0.812 0.00 0.00 +0.011 A ATOM 15 C LIG 1 10.319 0.378 0.434 0.00 0.00 +0.050 A ATOM 16 C LIG 1 10.980 1.458 -0.167 0.00 0.00 +0.014 A ATOM 17 C LIG 1 10.296 2.651 -0.390 0.00 0.00 +0.001 A ATOM 18 C LIG 1 8.958 2.764 -0.013 0.00 0.00 +0.001 A ATOM 19 C LIG 1 11.038 -0.884 0.675 0.00 0.00 +0.272 A ATOM 20 O LIG 1 12.217 -1.019 0.367 0.00 0.00 -0.266 OA ATOM 21 N LIG 1 10.312 -1.890 1.265 0.00 0.00 -0.242 N ATOM 22 H LIG 1 10.796 -2.763 1.448 0.00 0.00 +0.192 HD ATOM 23 C LIG 1 8.300 1.686 0.588 0.00 0.00 +0.010 A ATOM 24 N LIG 1 9.008 -1.823 1.643 0.00 0.00 -0.175 NA ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 3 5 BRANCH 1 25 ATOM 25 C LIG 1 1.011 -0.631 -0.498 0.00 0.00 +0.115 C BRANCH 25 26 ATOM 26 C LIG 1 -0.188 -0.998 -1.361 0.00 0.00 +0.139 C BRANCH 26 27 ATOM 27 C LIG 1 -1.344 -0.065 -1.108 0.00 0.00 +0.309 C ATOM 28 O LIG 1 -1.233 1.130 -0.861 0.00 0.00 -0.251 OA BRANCH 27 29 ATOM 29 O LIG 1 -2.522 -0.735 -1.215 0.00 0.00 -0.460 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.677 0.086 -0.985 0.00 0.00 +0.267 C BRANCH 30 38 ATOM 31 C LIG 1 -6.972 4.241 0.463 0.00 0.00 +0.020 C ATOM 32 C LIG 1 -7.805 3.196 0.410 0.00 0.00 +0.040 C ATOM 33 C LIG 1 -7.692 1.867 -0.235 0.00 0.00 +0.089 C ATOM 34 C LIG 1 -8.424 1.080 0.827 0.00 0.00 +0.189 C ATOM 35 C LIG 1 -8.668 -0.322 0.296 0.00 0.00 +0.057 C ATOM 36 C LIG 1 -7.291 -1.039 0.085 0.00 0.00 -0.003 C ATOM 37 C LIG 1 -6.185 -0.089 -0.461 0.00 0.00 -0.038 C ATOM 38 C LIG 1 -4.953 -0.745 -0.939 0.00 0.00 -0.011 C ATOM 39 C LIG 1 -4.981 -2.050 -1.283 0.00 0.00 -0.020 C ATOM 40 C LIG 1 -6.192 -2.936 -1.236 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -7.489 -2.184 -0.932 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -6.843 -1.611 1.458 0.00 0.00 +0.016 C ATOM 43 O LIG 1 -9.574 1.867 1.105 0.00 0.00 -0.457 OA ATOM 44 C LIG 1 -6.372 1.249 -0.553 0.00 0.00 -0.011 C ATOM 45 C LIG 1 -9.146 3.175 1.079 0.00 0.00 +0.336 C ATOM 46 O LIG 1 -9.759 4.137 1.501 0.00 0.00 -0.245 OA ENDBRANCH 30 38 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 9