REMARK Name = BDB037626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.793 2.189 0.735 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.492 2.030 0.238 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.947 0.820 -0.144 0.00 0.00 +0.030 A ATOM 4 C LIG 1 0.422 1.058 -0.420 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.699 2.362 -0.260 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -1.741 -0.441 -0.222 0.00 0.00 +0.057 C ATOM 7 C LIG 1 -2.837 -0.360 0.868 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -0.492 2.952 0.003 0.00 0.00 -0.246 N ATOM 9 C LIG 1 -3.556 1.019 0.982 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.709 1.090 1.426 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -0.498 4.412 0.059 0.00 0.00 +0.114 C ATOM 12 C LIG 1 0.008 4.920 1.418 0.00 0.00 +0.055 C ATOM 13 C LIG 1 1.416 5.476 1.287 0.00 0.00 +0.162 C ATOM 14 O LIG 1 1.470 6.586 0.390 0.00 0.00 -0.380 OA ATOM 15 C LIG 1 0.623 6.495 -0.755 0.00 0.00 +0.162 C ATOM 16 C LIG 1 0.260 5.065 -1.116 0.00 0.00 +0.055 C ENDBRANCH 8 11 BRANCH 4 17 ATOM 17 C LIG 1 1.457 0.052 -0.742 0.00 0.00 +0.268 C ATOM 18 N LIG 1 2.526 0.412 -1.573 0.00 0.00 -0.283 N ATOM 19 C LIG 1 2.564 1.637 -2.360 0.00 0.00 +0.133 C ATOM 20 O LIG 1 1.381 -1.080 -0.265 0.00 0.00 -0.268 OA BRANCH 18 21 ATOM 21 C LIG 1 3.688 -0.492 -1.681 0.00 0.00 +0.180 C BRANCH 21 22 ATOM 22 C LIG 1 3.347 -1.760 -2.371 0.00 0.00 +0.085 C ATOM 23 N LIG 1 3.126 -2.746 -2.944 0.00 0.00 -0.195 NA ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 4.380 -0.735 -0.324 0.00 0.00 +0.053 C BRANCH 24 25 ATOM 25 C LIG 1 5.743 -1.430 -0.485 0.00 0.00 +0.087 C BRANCH 25 26 ATOM 26 N LIG 1 6.537 -1.446 0.758 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 5.881 -2.220 1.820 0.00 0.00 +0.105 C BRANCH 26 28 ATOM 28 C LIG 1 7.926 -1.871 0.429 0.00 0.00 +0.108 C ATOM 29 C LIG 1 8.171 -3.386 0.434 0.00 0.00 +0.181 C ATOM 30 O LIG 1 8.803 -3.318 1.741 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 8.850 -1.867 1.655 0.00 0.00 +0.181 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 4 17 BRANCH 7 32 ATOM 32 N LIG 1 -3.754 -1.505 0.935 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -3.473 -2.281 1.515 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -4.793 -1.684 0.046 0.00 0.00 +0.245 C ATOM 35 O LIG 1 -5.079 -0.903 -0.852 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.574 -2.941 0.205 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -5.794 -3.520 1.462 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -6.542 -4.704 1.579 0.00 0.00 +0.056 A ATOM 39 C LIG 1 -7.056 -5.302 0.417 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -6.853 -4.716 -0.833 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -6.119 -3.535 -0.938 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 -6.761 -5.340 2.930 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -7.902 -6.078 3.001 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -5.746 -6.182 3.270 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -6.841 -4.429 3.940 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 7 32 BRANCH 6 46 ATOM 46 C LIG 1 -2.256 -0.677 -1.627 0.00 0.00 -0.001 C ATOM 47 C LIG 1 -1.333 -1.182 -2.715 0.00 0.00 +0.004 C ATOM 48 C LIG 1 -2.410 -2.076 -2.177 0.00 0.00 +0.004 C ENDBRANCH 6 46 BRANCH 1 50 ATOM 49 C LIG 1 -4.202 4.000 -0.179 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -3.466 3.449 1.033 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 13