REMARK Name = BDB028999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.877 -4.932 0.288 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -2.481 -3.700 -0.359 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -3.317 -2.589 -0.204 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -4.365 -2.603 0.436 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -2.824 -1.413 -0.887 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.297 -0.080 -1.018 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -2.389 0.583 -1.827 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.397 -0.302 -2.178 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -1.652 -1.517 -1.603 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -0.857 -2.604 -1.740 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.315 -3.647 -1.112 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.463 0.564 -0.445 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.415 1.192 -1.252 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -5.274 1.210 -2.588 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.533 1.795 -0.685 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -7.444 2.376 -1.482 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.720 1.791 0.698 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -5.757 1.196 1.524 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -4.643 0.567 0.947 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -5.851 1.206 3.006 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -5.321 0.350 3.699 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -6.532 2.251 3.575 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -6.419 2.317 4.581 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -6.579 3.139 3.085 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.866 2.363 1.185 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.030 2.020 2.086 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 6 12 BRANCH 8 27 ATOM 27 C LIG 1 -0.274 -0.010 -3.049 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 0.975 0.351 -2.268 0.00 0.00 +0.237 C ATOM 29 N LIG 1 1.524 -0.712 -1.569 0.00 0.00 -0.283 N ATOM 30 H LIG 1 1.031 -1.606 -1.635 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 1.436 1.489 -2.329 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 2.680 -0.715 -0.749 0.00 0.00 +0.054 A ATOM 33 C LIG 1 3.118 -1.931 -0.204 0.00 0.00 +0.065 A ATOM 34 CL LIG 1 2.297 -3.418 -0.527 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 4.242 -1.978 0.614 0.00 0.00 +0.062 A ATOM 36 C LIG 1 4.945 -0.808 0.891 0.00 0.00 +0.146 A ATOM 37 F LIG 1 6.029 -0.934 1.672 0.00 0.00 -0.204 F ATOM 38 C LIG 1 4.566 0.441 0.367 0.00 0.00 +0.067 A ATOM 39 C LIG 1 3.405 0.448 -0.440 0.00 0.00 +0.050 A BRANCH 38 40 ATOM 40 N LIG 1 5.217 1.651 0.634 0.00 0.00 -0.323 N ATOM 41 C LIG 1 6.250 1.750 1.688 0.00 0.00 +0.133 C ATOM 42 C LIG 1 7.652 1.480 1.115 0.00 0.00 +0.178 C ATOM 43 O LIG 1 7.948 2.361 0.016 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 6.973 2.203 -1.030 0.00 0.00 +0.178 C ATOM 45 C LIG 1 5.552 2.515 -0.527 0.00 0.00 +0.133 C ENDBRANCH 38 40 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 7