REMARK Name = BDB008707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.769 -0.855 -0.239 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.603 -0.299 0.276 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.463 -1.069 -0.153 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.130 -2.110 -0.840 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.538 -3.135 -1.385 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.858 -3.051 -1.182 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.526 -2.071 -0.525 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.848 -1.032 -0.007 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.482 -1.970 -0.893 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.531 -0.619 -0.240 0.00 0.00 -0.041 A ATOM 11 C LIG 1 4.239 -1.145 -0.351 0.00 0.00 +0.035 A ATOM 12 C LIG 1 3.137 -0.330 -0.097 0.00 0.00 +0.107 A ATOM 13 N LIG 1 3.259 0.973 0.244 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.512 1.468 0.344 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.660 0.725 0.119 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 7.618 -1.643 0.731 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.736 -1.500 -0.512 0.00 0.00 +0.013 C ATOM 18 C LIG 1 7.550 -0.987 -1.702 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.677 -4.170 -1.770 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -2.259 -5.161 -2.348 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -4.012 -4.004 -1.620 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -4.394 -4.797 -2.047 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.498 0.017 0.623 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.104 0.904 0.324 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.962 0.089 0.727 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.637 0.200 -0.637 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.553 -0.980 1.654 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -5.084 -2.354 1.147 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.163 -2.260 2.244 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -6.002 -0.729 2.169 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.514 0.778 1.257 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.070 2.108 0.683 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -0.717 2.959 1.478 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -1.143 4.199 0.996 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.785 4.625 -0.289 0.00 0.00 +0.055 A ATOM 36 C LIG 1 0.025 3.793 -1.072 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.451 2.552 -0.590 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -1.222 5.975 -0.803 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -0.328 6.958 -0.505 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.414 6.383 -0.281 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -1.379 6.008 -2.156 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10