REMARK Name = BDB053587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.769 1.064 0.460 0.00 0.00 +0.119 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.807 0.941 0.377 0.00 0.00 +0.172 C ATOM 3 O LIG 1 1.266 1.851 -0.675 0.00 0.00 -0.370 OA ATOM 4 C LIG 1 2.552 1.519 -1.218 0.00 0.00 +0.179 C ATOM 5 C LIG 1 3.468 0.783 -0.233 0.00 0.00 +0.136 C ATOM 6 N LIG 1 2.848 -0.452 0.262 0.00 0.00 -0.296 N ATOM 7 C LIG 1 3.480 -1.540 0.829 0.00 0.00 +0.219 C ATOM 8 O LIG 1 2.819 -2.513 1.214 0.00 0.00 -0.275 OA ATOM 9 C LIG 1 1.378 -0.471 0.156 0.00 0.00 +0.142 C BRANCH 7 10 ATOM 10 C LIG 1 4.995 -1.605 1.009 0.00 0.00 +0.079 C ATOM 11 C LIG 1 5.633 -0.488 1.850 0.00 0.00 +0.045 C ATOM 12 C LIG 1 6.866 -0.031 1.073 0.00 0.00 +0.132 C ATOM 13 C LIG 1 7.182 -1.199 0.119 0.00 0.00 +0.080 C ATOM 14 C LIG 1 5.804 -1.724 -0.282 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 7.973 -0.815 -1.047 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 7.528 0.015 -1.451 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 8.883 -0.476 -0.733 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 6.559 1.155 0.336 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 6.558 1.890 0.974 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 7 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -1.444 0.617 1.777 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -2.842 0.778 2.045 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.354 0.314 3.280 0.00 0.00 +0.131 A ATOM 23 F LIG 1 -4.663 0.443 3.556 0.00 0.00 -0.205 F ATOM 24 C LIG 1 -2.557 -0.279 4.248 0.00 0.00 +0.039 A ATOM 25 C LIG 1 -1.202 -0.417 4.010 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -0.659 0.029 2.801 0.00 0.00 +0.007 A BRANCH 21 27 ATOM 27 C LIG 1 -3.816 1.414 1.133 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -4.800 0.645 0.482 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -5.758 1.236 -0.355 0.00 0.00 -0.050 A ATOM 30 C LIG 1 -6.782 0.401 -1.063 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -5.730 2.620 -0.548 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -4.782 3.402 0.108 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -3.842 2.804 0.950 0.00 0.00 +0.008 A ENDBRANCH 21 27 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 O LIG 1 -0.967 2.503 0.422 0.00 0.00 -0.381 OA ATOM 35 H LIG 1 -0.360 2.827 -0.274 0.00 0.00 +0.211 HD ENDBRANCH 1 34 BRANCH 1 36 ATOM 36 C LIG 1 -1.428 0.495 -0.834 0.00 0.00 +0.042 C BRANCH 36 37 ATOM 37 C LIG 1 -1.755 -1.006 -0.827 0.00 0.00 +0.005 C BRANCH 37 38 ATOM 38 C LIG 1 -2.137 -1.542 -2.210 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -3.450 -0.976 -2.747 0.00 0.00 +0.159 C BRANCH 39 41 ATOM 40 C LIG 1 -4.389 -2.765 -4.002 0.00 0.00 +0.193 C ATOM 41 O LIG 1 -3.737 -1.503 -4.043 0.00 0.00 -0.383 OA ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 12