REMARK Name = BDB041618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.592 -0.436 0.857 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.889 0.372 1.051 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.187 -0.385 0.680 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.203 0.270 0.398 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.227 -1.786 0.854 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.036 -2.435 1.234 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.810 -3.777 1.546 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.672 -3.899 2.279 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -0.970 -2.801 1.978 0.00 0.00 +0.066 A ATOM 10 C LIG 1 0.472 -2.759 2.334 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.797 -1.823 1.367 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 1.812 1.219 1.383 0.00 0.00 +0.034 A ATOM 13 C LIG 1 0.722 0.562 0.805 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.409 0.209 1.566 0.00 0.00 -0.036 A ATOM 15 C LIG 1 -0.421 0.528 2.932 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.657 1.196 3.513 0.00 0.00 +0.002 A ATOM 17 C LIG 1 1.761 1.548 2.740 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 3.323 1.175 -0.602 0.00 0.00 +0.245 C ATOM 19 N LIG 1 2.972 1.584 0.670 0.00 0.00 -0.282 N ATOM 20 H LIG 1 3.643 2.156 1.167 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 2.717 0.422 -1.354 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 4.628 2.868 -1.732 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.641 1.730 -1.014 0.00 0.00 +0.022 C BRANCH 23 24 ATOM 24 C LIG 1 5.827 0.885 -0.630 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.048 1.109 -1.437 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 6.917 0.402 -2.723 0.00 0.00 +0.105 C BRANCH 25 27 ATOM 27 C LIG 1 8.214 0.559 -0.703 0.00 0.00 +0.108 C ATOM 28 C LIG 1 8.662 1.541 0.401 0.00 0.00 +0.181 C ATOM 29 O LIG 1 10.031 1.504 -0.088 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.549 0.970 -1.355 0.00 0.00 +0.181 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 31 ATOM 31 C LIG 1 -3.444 -4.962 1.092 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -3.422 -6.110 1.895 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -4.010 -7.292 1.439 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.595 -7.339 0.172 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.578 -6.210 -0.646 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.996 -5.025 -0.193 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -2.882 1.713 0.444 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -3.501 2.386 0.881 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.643 1.898 -0.902 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -2.380 0.987 -1.678 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -2.756 3.295 -1.402 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -3.037 3.501 -2.762 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -3.126 4.802 -3.284 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -2.947 5.894 -2.418 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -2.650 5.694 -1.069 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -2.549 4.397 -0.560 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -3.445 5.017 -4.743 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -2.880 4.085 -5.562 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -3.019 6.223 -5.207 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -4.782 4.976 -4.993 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -5.566 -2.386 0.882 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -6.258 -2.426 -0.478 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11