REMARK Name = BDB020848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.322 -0.363 0.079 0.00 0.00 +0.041 A ATOM 2 C LIG 1 1.124 -0.413 -1.101 0.00 0.00 +0.172 A ATOM 3 N LIG 1 2.460 -0.125 -0.966 0.00 0.00 -0.253 N ATOM 4 C LIG 1 2.974 -0.174 -2.228 0.00 0.00 +0.232 A ATOM 5 N LIG 1 2.038 -0.528 -3.079 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 3.058 0.179 0.259 0.00 0.00 +0.203 A ATOM 7 N LIG 1 2.325 0.249 1.336 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 0.868 -0.682 -2.366 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 0.976 -0.024 1.214 0.00 0.00 +0.126 A ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 -3.765 -1.600 -1.738 0.00 0.00 +0.033 C ATOM 11 C LIG 1 -3.430 -0.408 -0.846 0.00 0.00 +0.100 C ATOM 12 N LIG 1 -3.931 -0.589 0.519 0.00 0.00 -0.258 N ATOM 13 C LIG 1 -5.161 -0.076 0.915 0.00 0.00 +0.404 C ATOM 14 O LIG 1 -5.576 -0.125 2.067 0.00 0.00 -0.226 OA ATOM 15 C LIG 1 -3.131 -1.333 1.508 0.00 0.00 +0.081 C ATOM 16 C LIG 1 -3.805 -2.655 1.904 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -1.672 -1.624 1.087 0.00 0.00 +0.058 C ATOM 18 C LIG 1 -1.115 -0.640 0.094 0.00 0.00 -0.036 C ATOM 19 C LIG 1 -1.956 -0.115 -0.814 0.00 0.00 -0.001 C BRANCH 13 20 ATOM 20 O LIG 1 -5.852 0.473 -0.118 0.00 0.00 -0.445 OA BRANCH 20 21 ATOM 21 C LIG 1 -7.167 1.053 0.079 0.00 0.00 +0.107 C ATOM 22 C LIG 1 -8.177 -0.001 0.545 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -7.111 2.255 1.028 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -7.583 1.548 -1.315 0.00 0.00 +0.055 C ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 1 18 BRANCH 6 25 ATOM 25 N LIG 1 4.410 0.435 0.347 0.00 0.00 -0.310 N ATOM 26 H LIG 1 4.576 0.832 1.274 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 5.356 -0.667 0.170 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 6.756 -0.188 0.427 0.00 0.00 +0.012 A ATOM 29 C LIG 1 7.374 0.791 -0.347 0.00 0.00 +0.005 A ATOM 30 C LIG 1 6.848 1.594 -1.478 0.00 0.00 +0.080 C ATOM 31 C LIG 1 8.155 2.208 -1.979 0.00 0.00 +0.234 C ATOM 32 O LIG 1 9.123 2.198 -0.906 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 8.667 1.216 -0.066 0.00 0.00 +0.124 A ATOM 34 C LIG 1 9.404 0.698 0.980 0.00 0.00 +0.049 A ATOM 35 C LIG 1 8.813 -0.294 1.760 0.00 0.00 +0.042 A ATOM 36 C LIG 1 7.510 -0.727 1.480 0.00 0.00 +0.129 A ATOM 37 F LIG 1 6.975 -1.681 2.256 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 6