REMARK Name = BDB025699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.153 -1.028 -0.521 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.470 0.074 0.053 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.736 0.531 -0.492 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.319 -0.102 -1.605 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.636 -1.201 -2.146 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.141 -1.859 -3.202 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.575 -1.657 -1.623 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.576 -5.096 -0.263 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.351 -3.654 -0.735 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.596 -2.994 -1.218 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.674 -3.004 -0.227 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.235 -1.623 -1.682 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.417 -0.872 -2.303 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.555 -0.751 -0.592 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.388 -1.418 0.037 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.574 -2.853 0.351 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.597 0.382 -2.167 0.00 0.00 -0.013 A ATOM 18 C LIG 1 3.687 0.695 -1.325 0.00 0.00 +0.031 A ATOM 19 C LIG 1 4.918 1.162 -1.817 0.00 0.00 +0.030 A ATOM 20 C LIG 1 5.029 1.327 -3.206 0.00 0.00 +0.023 A ATOM 21 C LIG 1 3.971 1.025 -4.065 0.00 0.00 +0.002 A ATOM 22 C LIG 1 2.766 0.556 -3.547 0.00 0.00 +0.009 A BRANCH 19 23 ATOM 23 N LIG 1 6.007 1.496 -0.996 0.00 0.00 -0.325 N ATOM 24 C LIG 1 5.760 1.675 0.451 0.00 0.00 +0.133 C ATOM 25 C LIG 1 7.016 2.247 1.126 0.00 0.00 +0.178 C ATOM 26 O LIG 1 8.156 1.397 0.914 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.419 1.273 -0.493 0.00 0.00 +0.178 C ATOM 28 C LIG 1 7.218 0.678 -1.250 0.00 0.00 +0.133 C ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.076 0.639 1.197 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -1.940 0.159 1.442 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.593 1.631 2.012 0.00 0.00 +0.250 C ATOM 32 O LIG 1 0.470 2.230 1.920 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.501 1.915 3.159 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -2.793 2.581 3.028 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -3.531 2.803 4.134 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -3.045 2.376 5.470 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -3.717 2.558 6.476 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -1.812 1.774 5.490 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -1.470 1.499 6.404 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -1.050 1.551 4.370 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.243 3.027 1.673 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -2.307 3.754 1.020 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.362 3.796 1.730 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.557 1.966 0.885 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6