REMARK Name = BDB043861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.564 1.970 1.151 0.00 0.00 +0.170 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.567 1.071 0.560 0.00 0.00 -0.228 N ATOM 3 C LIG 1 -2.465 -0.305 0.753 0.00 0.00 +0.243 C ATOM 4 O LIG 1 -1.523 -0.785 1.387 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -3.495 -1.216 0.032 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -2.905 -1.692 -1.224 0.00 0.00 -0.304 N ATOM 7 H LIG 1 -2.263 -2.479 -1.158 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -2.947 -1.159 -2.474 0.00 0.00 +0.214 C ATOM 9 O LIG 1 -2.319 -1.709 -3.378 0.00 0.00 -0.276 OA ATOM 10 C LIG 1 -3.712 0.124 -2.723 0.00 0.00 +0.097 C ATOM 11 C LIG 1 -2.822 1.341 -2.444 0.00 0.00 +0.026 C ATOM 12 C LIG 1 -3.370 2.341 -1.403 0.00 0.00 +0.106 C ATOM 13 C LIG 1 -3.666 1.644 -0.065 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -4.782 1.549 0.443 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -4.493 3.194 -1.988 0.00 0.00 -0.035 A ATOM 16 C LIG 1 -4.161 4.426 -2.582 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -5.140 5.235 -3.163 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.468 4.822 -3.171 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.815 3.601 -2.597 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.836 2.793 -2.012 0.00 0.00 +0.004 A ENDBRANCH 12 15 BRANCH 5 21 ATOM 21 C LIG 1 -3.969 -2.363 0.958 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -3.149 -3.634 0.959 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -3.439 -4.660 0.046 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -2.675 -5.828 0.023 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.617 -5.986 0.914 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.323 -4.977 1.829 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.086 -3.807 1.852 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 1 2 BRANCH 1 30 ATOM 28 N LIG 1 0.691 0.967 0.911 0.00 0.00 -0.302 N ATOM 29 H LIG 1 0.357 0.264 1.575 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -0.243 1.814 0.372 0.00 0.00 +0.235 C ATOM 31 O LIG 1 -0.089 2.353 -0.724 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 1.907 0.582 0.184 0.00 0.00 +0.163 C BRANCH 32 35 ATOM 33 N LIG 1 3.556 -1.261 0.326 0.00 0.00 -0.314 N ATOM 34 H LIG 1 3.928 -0.872 -0.533 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 2.551 -0.580 0.977 0.00 0.00 +0.234 C ATOM 36 O LIG 1 2.186 -0.873 2.117 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 4.354 -2.247 1.023 0.00 0.00 +0.104 C BRANCH 37 38 ATOM 38 C LIG 1 5.353 -2.951 0.106 0.00 0.00 +0.022 C BRANCH 38 40 ATOM 39 C LIG 1 3.811 -4.871 -0.562 0.00 0.00 +0.007 C ATOM 40 C LIG 1 4.724 -3.747 -1.053 0.00 0.00 -0.016 C ATOM 41 C LIG 1 5.831 -4.327 -1.937 0.00 0.00 +0.007 C ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 42 ATOM 42 C LIG 1 2.897 1.756 0.049 0.00 0.00 +0.069 C BRANCH 42 43 ATOM 43 C LIG 1 3.808 1.626 -1.137 0.00 0.00 -0.020 A ATOM 44 C LIG 1 5.214 1.351 -1.127 0.00 0.00 +0.003 A ATOM 45 C LIG 1 5.638 1.294 -2.456 0.00 0.00 +0.047 A ATOM 46 C LIG 1 6.962 1.021 -2.819 0.00 0.00 +0.026 A ATOM 47 C LIG 1 7.882 0.798 -1.791 0.00 0.00 +0.002 A ATOM 48 C LIG 1 7.491 0.851 -0.455 0.00 0.00 +0.001 A ATOM 49 N LIG 1 4.540 1.553 -3.244 0.00 0.00 -0.360 N ATOM 50 H LIG 1 4.554 1.589 -4.254 0.00 0.00 +0.165 HD ATOM 51 C LIG 1 6.163 1.125 -0.110 0.00 0.00 +0.010 A ATOM 52 C LIG 1 3.435 1.750 -2.462 0.00 0.00 +0.087 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 28 32 ENDBRANCH 1 30 BRANCH 1 53 ATOM 53 C LIG 1 -1.421 1.893 2.685 0.00 0.00 +0.032 C BRANCH 53 54 ATOM 54 C LIG 1 -2.695 2.335 3.414 0.00 0.00 +0.004 C BRANCH 54 55 ATOM 55 C LIG 1 -2.609 2.172 4.938 0.00 0.00 +0.015 C BRANCH 55 56 ATOM 56 C LIG 1 -1.460 2.920 5.619 0.00 0.00 +0.077 C BRANCH 56 57 ATOM 57 N LIG 1 -1.499 4.351 5.337 0.00 0.00 -0.330 NA ATOM 58 H LIG 1 -0.763 4.817 5.870 0.00 0.00 +0.118 HD ATOM 59 H LIG 1 -2.380 4.740 5.673 0.00 0.00 +0.118 HD ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 17