REMARK Name = BDB029204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.941 1.252 1.154 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.653 0.195 1.655 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.651 -0.109 0.756 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.549 -1.200 1.064 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -5.261 -1.808 2.292 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -4.207 -1.390 3.095 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -6.099 -2.913 2.705 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.460 -1.547 0.319 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.538 0.787 -0.334 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -3.379 -0.420 2.830 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.470 1.624 -0.060 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.341 0.896 -1.530 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.921 0.321 -2.728 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.754 -0.339 -2.801 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.716 0.427 -3.861 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -5.317 -0.121 -5.020 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.937 1.105 -3.825 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.377 1.690 -2.630 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -6.568 1.575 -1.484 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -8.657 2.442 -2.481 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -8.978 2.957 -1.416 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -9.465 2.549 -3.572 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -10.328 3.068 -3.492 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -9.205 2.140 -4.464 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.671 1.176 -4.984 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.173 0.690 -5.672 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.825 1.894 1.823 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.400 -0.047 2.174 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.256 -0.427 2.586 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.514 1.185 1.547 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.340 1.709 0.835 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 3.060 -1.420 1.677 0.00 0.00 +0.126 A ATOM 33 N LIG 1 2.905 -2.670 2.159 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 1.694 -3.040 2.627 0.00 0.00 +0.235 A ATOM 35 F LIG 1 1.593 -4.297 3.092 0.00 0.00 -0.182 F ATOM 36 C LIG 1 0.581 -2.218 2.653 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 -0.915 -2.806 3.281 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 0.720 -0.922 2.159 0.00 0.00 +0.060 A ATOM 39 C LIG 1 1.980 -0.532 1.687 0.00 0.00 +0.068 A BRANCH 32 42 ATOM 40 C LIG 1 4.897 1.317 0.799 0.00 0.00 +0.029 C ATOM 41 C LIG 1 4.471 -0.012 0.170 0.00 0.00 +0.086 C ATOM 42 N LIG 1 4.324 -1.035 1.234 0.00 0.00 -0.310 N ATOM 43 C LIG 1 5.354 -2.094 1.265 0.00 0.00 +0.122 C ATOM 44 C LIG 1 6.734 -1.528 0.872 0.00 0.00 +0.103 C ATOM 45 N LIG 1 6.791 -0.977 -0.498 0.00 0.00 -0.299 NA ATOM 46 C LIG 1 5.472 -0.476 -0.932 0.00 0.00 +0.106 C BRANCH 45 47 ATOM 47 C LIG 1 7.880 -0.009 -0.623 0.00 0.00 +0.088 C BRANCH 47 48 ATOM 48 C LIG 1 8.212 0.235 -2.067 0.00 0.00 +0.003 C ATOM 49 C LIG 1 9.242 1.281 -2.423 0.00 0.00 +0.005 C ATOM 50 C LIG 1 7.798 1.509 -2.765 0.00 0.00 +0.005 C ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 32 42 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9