REMARK Name = BDB043405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.376 -2.312 0.205 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.107 -3.042 -0.447 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.576 -1.406 0.611 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.320 -0.544 1.454 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.977 -1.576 -0.023 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 2.758 -0.366 0.251 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.023 -0.209 1.218 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 2.593 0.754 -0.540 0.00 0.00 +0.234 C ATOM 9 O LIG 1 1.912 0.734 -1.565 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 3.320 2.026 -0.044 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 3.299 2.993 -1.139 0.00 0.00 -0.269 N ATOM 12 H LIG 1 2.402 3.205 -1.559 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 4.320 3.054 -2.038 0.00 0.00 +0.401 C ATOM 14 O LIG 1 5.412 2.528 -1.893 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 3.913 3.778 -3.104 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 4.798 4.001 -4.232 0.00 0.00 +0.107 C ATOM 17 C LIG 1 3.983 4.872 -5.200 0.00 0.00 +0.055 C ATOM 18 C LIG 1 6.053 4.775 -3.815 0.00 0.00 +0.055 C ATOM 19 C LIG 1 5.144 2.682 -4.931 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 2.637 2.619 1.200 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 3.115 2.018 2.503 0.00 0.00 -0.045 A ATOM 22 C LIG 1 2.235 1.306 3.328 0.00 0.00 +0.004 A ATOM 23 C LIG 1 2.683 0.729 4.517 0.00 0.00 +0.000 A ATOM 24 C LIG 1 4.013 0.872 4.903 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.895 1.594 4.102 0.00 0.00 +0.000 A ATOM 26 C LIG 1 4.449 2.168 2.910 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 2.701 -2.811 0.538 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 2.265 -4.083 -0.107 0.00 0.00 +0.038 A ATOM 29 N LIG 1 2.639 -4.454 -1.377 0.00 0.00 -0.348 N ATOM 30 H LIG 1 3.254 -3.948 -2.002 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 2.012 -5.633 -1.660 0.00 0.00 +0.196 A ATOM 32 N LIG 1 1.285 -6.045 -0.647 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 1.464 -5.112 0.337 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -1.797 -2.235 0.590 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 -2.646 -2.991 -0.457 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -2.938 -2.193 -1.753 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -1.680 -1.809 -2.547 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.016 -1.106 -3.861 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -2.976 -1.922 -4.718 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -4.235 -2.289 -3.942 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -3.901 -3.008 -2.639 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 -2.004 -2.785 2.041 0.00 0.00 +0.136 C BRANCH 42 43 ATOM 43 O LIG 1 -1.258 -2.033 3.020 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 -0.671 -1.418 2.533 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -3.457 -2.825 2.560 0.00 0.00 +0.055 C BRANCH 45 46 ATOM 46 C LIG 1 -4.270 -1.524 2.353 0.00 0.00 +0.079 C BRANCH 46 50 ATOM 47 N LIG 1 -2.436 1.614 2.601 0.00 0.00 -0.299 N ATOM 48 H LIG 1 -1.675 1.113 3.035 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 -3.389 0.778 2.071 0.00 0.00 +0.300 C ATOM 50 N LIG 1 -3.514 -0.367 2.810 0.00 0.00 -0.296 N ATOM 51 H LIG 1 -2.897 -0.496 3.602 0.00 0.00 +0.151 HD ATOM 52 O LIG 1 -4.028 1.015 1.056 0.00 0.00 -0.253 OA BRANCH 47 53 ATOM 53 C LIG 1 -2.056 2.802 1.862 0.00 0.00 +0.105 C BRANCH 53 55 ATOM 54 C LIG 1 -0.740 4.944 1.920 0.00 0.00 +0.005 C ATOM 55 C LIG 1 -1.203 3.735 2.713 0.00 0.00 +0.015 C ENDBRANCH 53 55 ENDBRANCH 47 53 ENDBRANCH 46 50 BRANCH 46 56 ATOM 56 C LIG 1 -5.673 -1.605 3.016 0.00 0.00 +0.003 C ATOM 57 C LIG 1 -5.635 -1.636 4.548 0.00 0.00 +0.009 C ATOM 58 C LIG 1 -6.582 -0.460 2.554 0.00 0.00 +0.009 C ENDBRANCH 46 56 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 21