REMARK Name = BDB025755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.460 0.567 -0.590 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.775 -0.628 -0.245 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.618 -0.634 -0.079 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.391 0.519 -0.303 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.703 1.671 -0.701 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.376 2.804 -0.961 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.685 1.699 -0.846 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.354 2.697 1.723 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.334 1.755 1.011 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.123 2.341 -0.091 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.941 3.480 0.296 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.401 2.500 -1.370 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.618 3.811 -1.527 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.551 1.257 -1.778 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.851 0.588 -0.671 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.619 0.448 0.581 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.852 0.503 -0.139 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.656 -0.549 -0.531 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.002 -0.589 -0.392 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.607 0.470 0.169 0.00 0.00 +0.218 A ATOM 21 N LIG 1 4.918 1.543 0.588 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.575 1.535 0.425 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 6.990 0.439 0.354 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.692 -0.477 -0.557 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.191 -0.507 -0.221 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.764 0.810 -0.236 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.109 1.637 0.740 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.606 1.771 0.451 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.561 -1.802 -0.153 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.538 -1.637 -0.381 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.129 -3.097 0.013 0.00 0.00 +0.249 C ATOM 32 O LIG 1 0.014 -3.506 0.154 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.215 -4.097 -0.045 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -3.107 -4.284 1.021 0.00 0.00 +0.067 A ATOM 35 C LIG 1 -4.122 -5.247 0.876 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -4.224 -6.010 -0.290 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -3.314 -5.827 -1.329 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -2.306 -4.872 -1.209 0.00 0.00 +0.013 A BRANCH 34 39 ATOM 39 C LIG 1 -3.003 -3.474 2.284 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -3.466 -2.204 2.111 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.743 -3.988 3.309 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.740 -3.360 2.769 0.00 0.00 -0.166 F ENDBRANCH 34 39 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6